From f2cc8878ef7002f252cd9b28f94a40eecb9f53dc Mon Sep 17 00:00:00 2001
From: acorrao <95718914+AdamCorrao@users.noreply.github.com>
Date: Fri, 9 Oct 2026 17:11:22 -0400
Subject: [PATCH 01/20] refactor(easydiffraction): move the easydiff package
 into gateways/easydiffraction (A24, A136)

src/powderline/easydiff/ -> src/powderline/gateways/easydiffraction/,
verbatim (git rename, no content change beyond the module path). The entry
point (powderline.gateways:easydiffraction) and every src/tests import use
the new path; no powderline.easydiff shim (A136). No pixi task names the
module. Prose docs citing the old path are left for re/10; the pixi env
keeps its name `easydiff` until re/08 (A42).

An existing checkout needs `pixi reinstall powderline` so the entry-point
metadata points at the new module.

Suites: default 2954 passed, 9 skipped (baseline 494a802 identical except
four parametrized test_gateways IDs that contain the module path); easydiff
env tests/test_easydiff_* 55 passed, IDs identical.

Assisted-by: claude-code:claude-opus-5-5
---
 pyproject.toml                                       |  2 +-
 .../easydiffraction}/__init__.py                     |  0
 .../easydiffraction}/builder.py                      |  6 +++---
 .../easydiffraction}/conversions.py                  |  0
 .../{easydiff => gateways/easydiffraction}/engine.py |  0
 .../{easydiff => gateways/easydiffraction}/errors.py |  0
 .../easydiffraction}/gateway.py                      |  6 +++---
 .../{easydiff => gateways/easydiffraction}/policy.py |  0
 tests/test_easydiff_builder.py                       |  4 ++--
 tests/test_easydiff_conversions.py                   |  2 +-
 tests/test_easydiff_dispatch.py                      |  2 +-
 tests/test_easydiff_engine.py                        |  4 ++--
 tests/test_easydiff_integration.py                   |  2 +-
 tests/test_easydiff_policy.py                        |  4 ++--
 tests/test_gateways.py                               | 12 ++++++------
 15 files changed, 22 insertions(+), 22 deletions(-)
 rename src/powderline/{easydiff => gateways/easydiffraction}/__init__.py (100%)
 rename src/powderline/{easydiff => gateways/easydiffraction}/builder.py (98%)
 rename src/powderline/{easydiff => gateways/easydiffraction}/conversions.py (100%)
 rename src/powderline/{easydiff => gateways/easydiffraction}/engine.py (100%)
 rename src/powderline/{easydiff => gateways/easydiffraction}/errors.py (100%)
 rename src/powderline/{easydiff => gateways/easydiffraction}/gateway.py (92%)
 rename src/powderline/{easydiff => gateways/easydiffraction}/policy.py (100%)

diff --git a/pyproject.toml b/pyproject.toml
index fa0a81d..e7b9627 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -62,7 +62,7 @@ dependencies = [
 [project.entry-points."powderline.gateways"]
 gsasii = "powderline.gateways.gsasii.gateway:get_gateway"
 topas = "powderline.gateways.topas.gateway:get_gateway"
-easydiffraction = "powderline.easydiff.gateway:get_gateway"
+easydiffraction = "powderline.gateways.easydiffraction.gateway:get_gateway"
 
 [project.urls]
 Homepage = "https://github.com/NSLS2/PowderLine"
diff --git a/src/powderline/easydiff/__init__.py b/src/powderline/gateways/easydiffraction/__init__.py
similarity index 100%
rename from src/powderline/easydiff/__init__.py
rename to src/powderline/gateways/easydiffraction/__init__.py
diff --git a/src/powderline/easydiff/builder.py b/src/powderline/gateways/easydiffraction/builder.py
similarity index 98%
rename from src/powderline/easydiff/builder.py
rename to src/powderline/gateways/easydiffraction/builder.py
index c97dc54..563f583 100644
--- a/src/powderline/easydiff/builder.py
+++ b/src/powderline/gateways/easydiffraction/builder.py
@@ -11,7 +11,7 @@
 
 import numpy as np
 
-from powderline.easydiff.conversions import (
+from powderline.gateways.easydiffraction.conversions import (
     CDEG_TO_DEG,
     GAUSS_CDEG2_TO_DEG2,
     crop_and_sigma,
@@ -20,8 +20,8 @@
     lorentz_broadening_to_ed,
     zero_to_ed,
 )
-from powderline.easydiff.errors import EasyDiffractionTranslationError
-from powderline.easydiff.policy import check_unsupported, param_flag, param_value
+from powderline.gateways.easydiffraction.errors import EasyDiffractionTranslationError
+from powderline.gateways.easydiffraction.policy import check_unsupported, param_flag, param_value
 from powderline.exceptions import SymmetryError
 from powderline.symmetry import cell_constraints
 
diff --git a/src/powderline/easydiff/conversions.py b/src/powderline/gateways/easydiffraction/conversions.py
similarity index 100%
rename from src/powderline/easydiff/conversions.py
rename to src/powderline/gateways/easydiffraction/conversions.py
diff --git a/src/powderline/easydiff/engine.py b/src/powderline/gateways/easydiffraction/engine.py
similarity index 100%
rename from src/powderline/easydiff/engine.py
rename to src/powderline/gateways/easydiffraction/engine.py
diff --git a/src/powderline/easydiff/errors.py b/src/powderline/gateways/easydiffraction/errors.py
similarity index 100%
rename from src/powderline/easydiff/errors.py
rename to src/powderline/gateways/easydiffraction/errors.py
diff --git a/src/powderline/easydiff/gateway.py b/src/powderline/gateways/easydiffraction/gateway.py
similarity index 92%
rename from src/powderline/easydiff/gateway.py
rename to src/powderline/gateways/easydiffraction/gateway.py
index 57728ae..4b3d649 100644
--- a/src/powderline/easydiff/gateway.py
+++ b/src/powderline/gateways/easydiffraction/gateway.py
@@ -5,7 +5,7 @@
   then runs the policy pre-flight, exactly the check ``validate_only`` runs today
   (raises ``EasyDiffractionTranslationError``; no easydiffraction import).
 - **Runtime layer** — ``run``: a thin wrapper over
-  ``powderline.easydiff.engine.run_easydiffraction_recipe`` (behavior unchanged).
+  ``powderline.gateways.easydiffraction.engine.run_easydiffraction_recipe`` (behavior unchanged).
   On a real run it first reads the installed easydiffraction version: missing ⇒
   ``EngineNotAvailableError``; outside ``ENGINE_VERSION_SPEC`` ⇒
   ``EngineVersionError``.
@@ -37,7 +37,7 @@ def validate(recipe, *, verbose: bool = False):
     ``verbose`` is part of the uniform gateway contract; this gateway prints
     nothing extra today.
     """
-    from powderline.easydiff.policy import check_unsupported
+    from powderline.gateways.easydiffraction.policy import check_unsupported
 
     model = recipe if isinstance(recipe, RecipeModel) else RecipeModel.model_validate(recipe)
     check_unsupported(model.model_dump())  # may raise EasyDiffractionTranslationError
@@ -68,7 +68,7 @@ def run(recipe, output_dir, *, verbose: bool = False, validate_only: bool = Fals
                              allow_unsupported=allow_unsupported_engine_version)
     # Bind the module (not the function) so tests can monkeypatch
     # ``run_easydiffraction_recipe`` on it.
-    from powderline.easydiff import engine as _easydiff_engine
+    from powderline.gateways.easydiffraction import engine as _easydiff_engine
 
     return _easydiff_engine.run_easydiffraction_recipe(recipe, output_dir, verbose=verbose,
                                                        validate_only=validate_only)
diff --git a/src/powderline/easydiff/policy.py b/src/powderline/gateways/easydiffraction/policy.py
similarity index 100%
rename from src/powderline/easydiff/policy.py
rename to src/powderline/gateways/easydiffraction/policy.py
diff --git a/tests/test_easydiff_builder.py b/tests/test_easydiff_builder.py
index a0b26b1..08bc612 100644
--- a/tests/test_easydiff_builder.py
+++ b/tests/test_easydiff_builder.py
@@ -8,8 +8,8 @@
 
 ed = pytest.importorskip("easydiffraction")
 
-from powderline.easydiff.builder import BuildResult, ManifestEntry, build_project
-from powderline.easydiff.conversions import GAUSS_CDEG2_TO_DEG2
+from powderline.gateways.easydiffraction.builder import BuildResult, ManifestEntry, build_project
+from powderline.gateways.easydiffraction.conversions import GAUSS_CDEG2_TO_DEG2
 
 from test_easydiff_policy import base_recipe  # same tests/ dir; pytest adds it to sys.path
 
diff --git a/tests/test_easydiff_conversions.py b/tests/test_easydiff_conversions.py
index 00364b6..a0754e4 100644
--- a/tests/test_easydiff_conversions.py
+++ b/tests/test_easydiff_conversions.py
@@ -4,7 +4,7 @@
 import numpy as np
 import pytest
 
-from powderline.easydiff.conversions import (
+from powderline.gateways.easydiffraction.conversions import (
     crop_and_sigma,
     datablock_slug,
     gauss_broadening_to_ed,
diff --git a/tests/test_easydiff_dispatch.py b/tests/test_easydiff_dispatch.py
index 6a3deb3..4499cf0 100644
--- a/tests/test_easydiff_dispatch.py
+++ b/tests/test_easydiff_dispatch.py
@@ -14,7 +14,7 @@ def test_unknown_engine_message_lists_easydiffraction(tmp_path):
 
 
 def test_dispatch_reaches_easydiff_engine(tmp_path, monkeypatch):
-    import powderline.easydiff.engine as ede
+    import powderline.gateways.easydiffraction.engine as ede
     calls = {}
 
     def fake(recipe, output_dir, *, verbose=False, validate_only=False):
diff --git a/tests/test_easydiff_engine.py b/tests/test_easydiff_engine.py
index e74a9a6..13aa417 100644
--- a/tests/test_easydiff_engine.py
+++ b/tests/test_easydiff_engine.py
@@ -7,7 +7,7 @@
 
 ed = pytest.importorskip("easydiffraction")
 
-from powderline.easydiff.engine import run_easydiffraction_recipe
+from powderline.gateways.easydiffraction.engine import run_easydiffraction_recipe
 
 from test_easydiff_builder import rich_recipe
 from test_easydiff_policy import base_recipe
@@ -95,7 +95,7 @@ def test_output_files_cross_platform(tmp_path):
 def test_post_build_fit_failure(tmp_path, monkeypatch):
     """Fit failure after build returns success=False with error/traceback."""
     from unittest.mock import MagicMock
-    import powderline.easydiff.builder as builder_module
+    import powderline.gateways.easydiffraction.builder as builder_module
 
     original_build = builder_module.build_project
 
diff --git a/tests/test_easydiff_integration.py b/tests/test_easydiff_integration.py
index 6af53e9..36250f4 100644
--- a/tests/test_easydiff_integration.py
+++ b/tests/test_easydiff_integration.py
@@ -10,7 +10,7 @@
 
 ed = pytest.importorskip("easydiffraction")
 
-from powderline.easydiff.errors import EasyDiffractionTranslationError
+from powderline.gateways.easydiffraction.errors import EasyDiffractionTranslationError
 from powderline.engine import run
 
 EXAMPLE = Path("examples/example_LaB6_easydiff/input.json")
diff --git a/tests/test_easydiff_policy.py b/tests/test_easydiff_policy.py
index 2c38450..abe2d93 100644
--- a/tests/test_easydiff_policy.py
+++ b/tests/test_easydiff_policy.py
@@ -3,8 +3,8 @@
 
 import pytest
 
-from powderline.easydiff.errors import EasyDiffractionTranslationError
-from powderline.easydiff.policy import check_unsupported, param_flag, param_value
+from powderline.gateways.easydiffraction.errors import EasyDiffractionTranslationError
+from powderline.gateways.easydiffraction.policy import check_unsupported, param_flag, param_value
 
 
 def base_recipe():
diff --git a/tests/test_gateways.py b/tests/test_gateways.py
index 3ffb61f..7eda0ca 100644
--- a/tests/test_gateways.py
+++ b/tests/test_gateways.py
@@ -24,7 +24,7 @@
 from powderline.exceptions import EngineNotAvailableError, EngineVersionError
 from powderline.gateways.gsasii import gateway as gsasii_gateway
 from powderline.gateways.topas import gateway as topas_gateway
-from powderline.easydiff import gateway as easydiff_gateway
+from powderline.gateways.easydiffraction import gateway as easydiff_gateway
 from subprocess_utils import run_subprocess_utf8
 
 REPO = Path(__file__).resolve().parent.parent
@@ -132,7 +132,7 @@ def test_validate_invalid_recipe_raises(gateway_module, invalid_recipe):
 
 def test_easydiff_validate_lab6_raises_translation_error():
     """Easydiffraction validate raises on the LaB6 recipe due to unsupported Z parameter."""
-    from powderline.easydiff.errors import EasyDiffractionTranslationError
+    from powderline.gateways.easydiffraction.errors import EasyDiffractionTranslationError
 
     recipe = _lab6_recipe()
     with pytest.raises(EasyDiffractionTranslationError, match="Z is flagged for refinement"):
@@ -292,7 +292,7 @@ def test_topas_validate_only_skips_version_check(tmp_path, monkeypatch):
 def test_easydiff_version_out_of_range_raises(tmp_path, monkeypatch):
     """When installed_engine_version() returns '0.21.0', run() raises EngineVersionError."""
     monkeypatch.setattr(easydiff_gateway, "installed_engine_version", lambda: "0.21.0")
-    from powderline.easydiff import engine
+    from powderline.gateways.easydiffraction import engine
 
     fake_run = Mock()
     monkeypatch.setattr(engine, "run_easydiffraction_recipe", fake_run)
@@ -305,7 +305,7 @@ def test_easydiff_version_out_of_range_raises(tmp_path, monkeypatch):
 def test_easydiff_version_in_range_calls_engine(tmp_path, monkeypatch):
     """When installed_engine_version() returns '0.20.1', run() calls the engine."""
     monkeypatch.setattr(easydiff_gateway, "installed_engine_version", lambda: "0.20.1")
-    from powderline.easydiff import engine
+    from powderline.gateways.easydiffraction import engine
 
     fake_run = Mock(return_value={})
     monkeypatch.setattr(engine, "run_easydiffraction_recipe", fake_run)
@@ -332,7 +332,7 @@ def test_easydiff_not_installed_raises_engine_not_available_error(tmp_path):
 )
 def test_easydiff_not_installed_validate_only_does_not_raise(tmp_path, monkeypatch):
     """When easydiffraction is not installed, validate_only=True does not raise."""
-    from powderline.easydiff import engine
+    from powderline.gateways.easydiffraction import engine
 
     fake_run = Mock(return_value={})
     monkeypatch.setattr(engine, "run_easydiffraction_recipe", fake_run)
@@ -476,7 +476,7 @@ def find_spec(self, name, path, target=None):
 import powderline.gateways.topas.schema
 import powderline.gateways.topas.native_writer
 import powderline.gateways.topas.native_run
-import powderline.easydiff.gateway
+import powderline.gateways.easydiffraction.gateway
 from powderline import registry
 
 # The core phase block and its symmetry rules run engine-free (re/03b)

From 45bc83394c736e0c5bd877911001626261f4e8d1 Mon Sep 17 00:00:00 2001
From: acorrao <95718914+AdamCorrao@users.noreply.github.com>
Date: Fri, 9 Oct 2026 18:41:42 -0400
Subject: [PATCH 02/20] feat(easydiffraction): native easydiffraction.rietveld
 schema (re/06)
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

Engine schema 1.0.0 on the core schema: EasydiffractionPhase =
Phase[BoundedRefinableParameter] + scale; easydiffraction's own names and
units (A4); the instrument in gsasii's A103 layout with every correction
easydiffraction 0.21.1 models for CW X-ray powder data as a slot (A160):
Kα2 doublet, polarization + monochromator angle, zero, displacement,
transparency, cylinder absorption, and the three peak types (pseudo-Voigt,
Bérar-Baldinozzi, TCH + FCJ) as a discriminated union.
refinement_controls carries the calculator (cryspy | crysfml), the minimizer
(lmfit leastsq only) and its stopping criteria (A162).

Rules: a setting easydiffraction has (EB-42; committed table generated
from the library by scripts/generate_easydiffraction_space_groups.py and
checked by a test where that version is installed); values inside
easydiffraction's physical limits (EB-71); wavelength > 0; scale >= 0
(A161); weights <= 1e8 on the points handed to the engine (A159, EB-73);
peak type and cutoff_fwhm per calculator; Kα2 pair stated together.

The gateway routes easydiffraction.* recipes to the native schema in
validate()/capabilities(); the native run comes with the builder.
EasydiffractionPhase is registered in the A122 canary. Hand-derived
fixtures with their derivations: tests/data/easydiffraction/native/.

Assisted-by: claude-code:claude-opus-5-5
Assisted-by: claude-code:claude-sonnet-5-5
---
 .../generate_easydiffraction_space_groups.py  |   109 +
 .../gateways/easydiffraction/gateway.py       |    23 +-
 .../gateways/easydiffraction/schema.py        |   518 +
 .../easydiffraction/space_group_table.py      |   542 +
 tests/data/easydiffraction/native/README.md   |    48 +
 .../native/lab6_crysfml_tch.json              | 12518 +++++++++++++++
 .../native/lab6_cryspy_pv.json                | 12506 +++++++++++++++
 .../native/lab6_slots_simulation.json         | 12536 ++++++++++++++++
 tests/test_easydiffraction_schema.py          |   459 +
 tests/test_easydiffraction_space_groups.py    |    70 +
 tests/test_phase_canary.py                    |     2 +
 11 files changed, 39323 insertions(+), 8 deletions(-)
 create mode 100644 scripts/generate_easydiffraction_space_groups.py
 create mode 100644 src/powderline/gateways/easydiffraction/schema.py
 create mode 100644 src/powderline/gateways/easydiffraction/space_group_table.py
 create mode 100644 tests/data/easydiffraction/native/README.md
 create mode 100644 tests/data/easydiffraction/native/lab6_crysfml_tch.json
 create mode 100644 tests/data/easydiffraction/native/lab6_cryspy_pv.json
 create mode 100644 tests/data/easydiffraction/native/lab6_slots_simulation.json
 create mode 100644 tests/test_easydiffraction_schema.py
 create mode 100644 tests/test_easydiffraction_space_groups.py

diff --git a/scripts/generate_easydiffraction_space_groups.py b/scripts/generate_easydiffraction_space_groups.py
new file mode 100644
index 0000000..7d3a1c5
--- /dev/null
+++ b/scripts/generate_easydiffraction_space_groups.py
@@ -0,0 +1,109 @@
+"""Regenerate the easydiffraction space-group table (re/06, A105, EB-42).
+
+For every space-group setting core accepts (gemmi's canonical ``xhm()`` names),
+find the easydiffraction ``(name_h_m, coord_system_code)`` whose symmetry
+operations equal gemmi's (as sets; translations mod 1). The table is written to
+``src/powderline/gateways/easydiffraction/space_group_table.py`` so the schema
+validates in environments without easydiffraction.
+
+Needs easydiffraction (the ``easydiff`` env). ``--check`` compares instead of
+writing (the test ``tests/test_easydiffraction_space_groups.py`` runs it).
+
+Usage: pixi run -e easydiff python scripts/generate_easydiffraction_space_groups.py [--check]
+"""
+
+from __future__ import annotations
+
+import sys
+from fractions import Fraction
+from importlib.metadata import version
+from pathlib import Path
+
+import gemmi
+
+TABLE = Path(__file__).parent.parent / "src" / "powderline" / "gateways" / "easydiffraction" / "space_group_table.py"
+
+
+def _gemmi_ops(sg: gemmi.SpaceGroup) -> frozenset:
+    ops = set()
+    for op in sg.operations():
+        rot = tuple(Fraction(v, op.DEN) for row in op.rot for v in row)
+        tran = tuple(Fraction(v, op.DEN) % 1 for v in op.tran)
+        ops.add((rot, tran))
+    return frozenset(ops)
+
+
+def _symop_ops(symops: list[str]) -> frozenset:
+    """easydiffraction's ``'x,y,z'``-style operations as (rotation, translation mod 1)."""
+    ops = set()
+    for text in symops:
+        op = gemmi.Op(text.replace(" ", ""))
+        rot = tuple(Fraction(v, op.DEN) for row in op.rot for v in row)
+        tran = tuple(Fraction(v, op.DEN) % 1 for v in op.tran)
+        ops.add((rot, tran))
+    return frozenset(ops)
+
+
+def build() -> dict[str, tuple[str, str, bool]]:
+    """``{xhm: (name_h_m, coord_system_code, is_default_code)}`` for every matched setting.
+
+    ``name_h_m`` is the short symbol a structure accepts (cryspy's
+    ``ACCESIBLE_NAME_HM_SHORT``, one per IT number); the code must be one the
+    structure accepts for it, and the default is the first of those.
+    """
+    from cryspy.A_functions_base.function_2_space_group import (
+        ACCESIBLE_NAME_HM_SHORT,
+        get_it_coordinate_system_codes_by_it_number,
+        get_it_number_by_name_hm_short,
+    )
+    from easydiffraction.crystallography.space_groups import SPACE_GROUPS
+
+    short = {get_it_number_by_name_hm_short(name): name for name in ACCESIBLE_NAME_HM_SHORT}
+    by_ops: dict[frozenset, tuple[str, str, bool]] = {}
+    for record in SPACE_GROUPS.values():
+        number, code = record["IT_number"], record["IT_coordinate_system_code"] or ""
+        codes = tuple(get_it_coordinate_system_codes_by_it_number(number))
+        if codes and code not in codes or not codes and code:
+            continue  # an internal table entry a structure refuses (e.g. IT 149 'r'); unusable
+        by_ops.setdefault(_symop_ops(record["symop"]), (short[number], code, not codes or code == codes[0]))
+    table = {}
+    for sg in gemmi.spacegroup_table():
+        match = by_ops.get(_gemmi_ops(sg))
+        if match is not None:
+            table[sg.xhm()] = match
+    return table
+
+
+def render(table: dict[str, tuple[str, str, bool]]) -> str:
+    lines = [
+        '"""easydiffraction space-group names for core\'s canonical settings (generated; do not edit).',
+        "",
+        "Generated by ``scripts/generate_easydiffraction_space_groups.py`` from easydiffraction",
+        f"{version('easydiffraction')}: gemmi's canonical extended H-M name -> easydiffraction",
+        "``(name_h_m, coord_system_code, is_default_code)`` with the same symmetry operations;",
+        "``is_default_code``: the code is the one a structure takes when only the name is set.",
+        "Settings missing here have no easydiffraction equivalent (EB-42).",
+        '"""',
+        "",
+        "SPACE_GROUPS: dict[str, tuple[str, str, bool]] = {",
+    ]
+    lines += [f"    {xhm!r}: ({name!r}, {code!r}, {default!r})," for xhm, (name, code, default) in table.items()]
+    lines += ["}", ""]
+    return "\n".join(lines)
+
+
+def main() -> int:
+    text = render(build())
+    if "--check" in sys.argv:
+        current = TABLE.read_text(encoding="utf-8") if TABLE.exists() else ""
+        if current != text:
+            print(f"{TABLE} is out of date; regenerate it", file=sys.stderr)
+            return 1
+        return 0
+    TABLE.write_text(text, encoding="utf-8", newline="\n")
+    print(f"wrote {TABLE}")
+    return 0
+
+
+if __name__ == "__main__":
+    sys.exit(main())
diff --git a/src/powderline/gateways/easydiffraction/gateway.py b/src/powderline/gateways/easydiffraction/gateway.py
index 4b3d649..8914ad2 100644
--- a/src/powderline/gateways/easydiffraction/gateway.py
+++ b/src/powderline/gateways/easydiffraction/gateway.py
@@ -1,9 +1,11 @@
 """Engine-free factory for the easydiffraction gateway (entry point
 ``powderline.gateways:easydiffraction``).
 
-- **Schema layer** — ``validate`` / ``capabilities``: builds the ``RecipeModel``
-  then runs the policy pre-flight, exactly the check ``validate_only`` runs today
-  (raises ``EasyDiffractionTranslationError``; no easydiffraction import).
+- **Schema layer** — ``validate`` / ``capabilities``: an ``easydiffraction.*``
+  recipe validates against the native schema (:mod:`.schema`, re/06); a 0.26.0
+  ``GSASII_*`` recipe builds the ``RecipeModel`` then runs the policy pre-flight,
+  exactly the check ``validate_only`` runs today (raises
+  ``EasyDiffractionTranslationError``), until re/07. No easydiffraction import.
 - **Runtime layer** — ``run``: a thin wrapper over
   ``powderline.gateways.easydiffraction.engine.run_easydiffraction_recipe`` (behavior unchanged).
   On a real run it first reads the installed easydiffraction version: missing ⇒
@@ -14,29 +16,34 @@
 from __future__ import annotations
 
 from powderline.exceptions import EngineNotAvailableError
+from powderline.gateways.easydiffraction import schema
 from powderline.registry import Gateway, check_engine_version
 from powderline.schema import RecipeModel
 
 NAME = "easydiffraction"
 #: Supported easydiffraction versions (A41/A44); mirrors the pixi pin.
 ENGINE_VERSION_SPEC = ">=0.20.1,<0.21"
-#: Workflows served (0.26.0 schema name until re/06; no SPF — A13.3).
-WORKFLOWS = ("GSASII_Rietveld",)
+#: Workflows served: the native schema, and the 0.26.0 name until re/07 removes it (no SPF, A13.3).
+WORKFLOWS = (*schema.SCHEMA_NAMES, "GSASII_Rietveld")
 #: pixi environment providing easydiffraction + how to install it (renamed in re/08, A42).
 ENV = "easydiff"
 INSTALL_COMMAND = "pixi install -e easydiff"
 
 
 def capabilities() -> dict:
-    return {"name": NAME, "workflows": WORKFLOWS, "engine_version_spec": ENGINE_VERSION_SPEC}
+    return {"name": NAME, "workflows": WORKFLOWS, "engine_version_spec": ENGINE_VERSION_SPEC, **schema.DECLARATIONS}
 
 
 def validate(recipe, *, verbose: bool = False):
-    """Validate a recipe (dict or ``RecipeModel``); return the ``RecipeModel`` (A50, A59).
+    """Validate a recipe (dict or model); return the validated model (A50, A59).
 
+    An ``easydiffraction.*`` recipe gives its native model
+    (``EasydiffractionRietveldRecipe``); a 0.26.0 one the legacy ``RecipeModel``.
     ``verbose`` is part of the uniform gateway contract; this gateway prints
-    nothing extra today.
+    nothing extra.
     """
+    if schema.is_native_recipe(recipe):
+        return schema.validate_recipe(recipe)
     from powderline.gateways.easydiffraction.policy import check_unsupported
 
     model = recipe if isinstance(recipe, RecipeModel) else RecipeModel.model_validate(recipe)
diff --git a/src/powderline/gateways/easydiffraction/schema.py b/src/powderline/gateways/easydiffraction/schema.py
new file mode 100644
index 0000000..43d89b3
--- /dev/null
+++ b/src/powderline/gateways/easydiffraction/schema.py
@@ -0,0 +1,518 @@
+"""easydiffraction engine schema ``easydiffraction.rietveld`` (engine schema 1.0.0, easydiffraction 0.21.1).
+
+Built on the core schema (:mod:`powderline.schema_core`): a recipe is a
+:class:`~powderline.schema_core.CoreRecipe`, a phase a
+``Phase[BoundedRefinableParameter]`` with ``scale`` flat in the same block
+(A93). Every refinable is ``[value, refine_flag, min, max]`` (A20); a ``null``
+bound keeps easydiffraction's physical limit on that side, a stated one
+replaces it (A157 B4). Names and units are easydiffraction's own (A4):
+``setup_wavelength``, ``calib_twotheta_offset``, ``broad_gauss_u`` (deg^2),
+...; the blocks follow gsasii's A103 layout where they fit. Invalid recipes
+raise pydantic's ``ValidationError`` with every problem at its location (A70).
+
+Engine-free: imports nothing of easydiffraction, so ``validate()`` runs in the
+core-only environment. The runtime layer consumes the validated model (A39).
+Design: devkit ``tasks/re06-easydiffraction-schema-draft.md``; engine behaviour:
+``engine-behavior-register.md`` (EB-42..EB-47, EB-70..).
+
+The instrument blocks expose every correction easydiffraction models for
+constant-wavelength X-ray powder data (A160), including ones PowderLine does
+not support for its own data yet (the Kα doublet): a left-out optional block is
+not modelled (the engine's neutral value). The calculator is chosen in
+``refinement_controls`` (A162): CrysPy and CrysFML differ in what they
+compute, so the choice is part of the recipe.
+
+easydiffraction rules checked here:
+
+- the space group must be a setting easydiffraction has (EB-42);
+- a value outside easydiffraction's physical limits is refused by the engine
+  even when fixed, so it is an error (cell lengths 0..30 A, angles 0..180 deg,
+  occupancy 0..1, Uiso and U11/U22/U33 0..10 A^2, wavelength, scale and
+  absorption mu_r >= 0; EB-71; A111, A157 B4);
+- wavelength > 0 (A126); scale >= 0 (A161: a phase may contribute nothing);
+- a data point handed to the engine has a weight <= 1e8 (sigma >= 1e-4):
+  easydiffraction replaces a smaller sigma with 1.0 silently (A159);
+- the peak type must be one the calculator computes; ``cutoff_fwhm`` is a
+  CrysPy setting (CrysFML ignores it) (A162, A127 principle);
+- the Kα2 wavelength and its intensity ratio are stated together;
+- simulation = no refine flag set (lmfit is not run).
+"""
+
+from __future__ import annotations
+
+from typing import Annotated, Any, Literal, Optional, Union
+
+import numpy as np
+from pydantic import Field, ValidationError, field_validator, model_serializer, model_validator
+from pydantic_core import InitErrorDetails, PydanticCustomError
+
+from powderline.compat import check_engine_schema_version
+from powderline.gateways.easydiffraction.space_group_table import SPACE_GROUPS
+from powderline.schema_core import (
+    UNIT_ANGSTROM,
+    UNIT_ARBITRARY,
+    UNIT_DEG_2THETA,
+    UNIT_DEGREE,
+    BoundedRefinableParameter,
+    ChebyshevBackground,
+    CoreFloat,
+    CoreInt,
+    CoreModel,
+    CoreName,
+    CoreRecipe,
+    FitRange,
+    Phase,
+    XRDData,
+    absent_not_null_schema,
+    check_fit_range_within_data,
+    check_names_unique_ignoring_case,
+    fit_limits_on_data,
+    name_keyed,
+)
+
+P = BoundedRefinableParameter
+
+# --- versions (A65) -------------------------------------------------------------
+
+ENGINE_SCHEMA_VERSION = "1.0.0"
+SUPPORTED_ENGINE_SCHEMAS = "==1.0.0"
+REQUIRES_CORE_SCHEMA = "==1.0.0"
+
+#: The gateway's schema declarations (``capabilities()`` keys, A65). No engine
+#: version in the recipe: the library is pinned and read at run time (A157 B2).
+DECLARATIONS = {
+    "engine_schema_version": ENGINE_SCHEMA_VERSION,
+    "supported_engine_schemas": SUPPORTED_ENGINE_SCHEMAS,
+    "requires_core_schema": REQUIRES_CORE_SCHEMA,
+}
+
+SCHEMA_NAMES = ("easydiffraction.rietveld",)
+
+# --- units (easydiffraction's own, A4) ---------------------------------------------
+
+UNIT_DEGREE2 = "degree^2"
+UNIT_DIMENSIONLESS = "dimensionless"
+
+#: Largest data weight easydiffraction keeps: it replaces sigma < 1e-4 by 1.0 (EB-73, A159).
+MAX_WEIGHT = 1e8
+
+#: easydiffraction's physical limits (min, max) on values (EB-71; ``None`` = none). The
+#: engine refuses a value outside them at input, fixed or refined, and gives an
+#: unbounded side of a refined parameter its physical limit.
+PHYSICAL_LIMITS = {
+    "cell_length": (0.0, 30.0),
+    "cell_angle": (0.0, 180.0),
+    "occupancy": (0.0, 1.0),
+    "adp": (0.0, 10.0),
+    "nonnegative": (0.0, None),
+}
+
+
+def _unit(unit: str) -> dict:
+    return {"unit": unit}
+
+
+def _never_null(v: Any, info) -> Any:
+    """A block that may be left out is never ``null`` (the A96 convention)."""
+    if v is None:
+        raise ValueError(f"{info.field_name} must not be null; leave it out instead")
+    return v
+
+
+def _error(kind: str, message: str, loc: tuple, input_: Any, **ctx) -> InitErrorDetails:
+    return InitErrorDetails(type=PydanticCustomError(kind, message, ctx or None), loc=loc, input=input_)
+
+
+def _raise(model: str, problems: list[InitErrorDetails]) -> None:
+    if problems:
+        raise ValidationError.from_exception_data(model, problems)
+
+
+def _omit_none(data: dict, model: CoreModel, names: tuple[str, ...]) -> dict:
+    for name in names:
+        if getattr(model, name) is None:
+            data.pop(name, None)
+    return data
+
+
+def physical_problems(p: Optional[P], limits: tuple, loc: tuple, what: str) -> list[InitErrorDetails]:
+    """A value outside easydiffraction's physical limits: the engine refuses it at input (EB-71)."""
+    if p is None:
+        return []
+    lo, hi = limits
+    if (lo is None or p.value >= lo) and (hi is None or p.value <= hi):
+        return []
+    span = f"[{lo:g}, {hi:g}]" if hi is not None else f">= {lo:g}"
+    return [_error("easydiffraction_physical_limit",
+                   "{what} {value} is outside easydiffraction's physical limit {span}: the engine refuses it (EB-71)",
+                   loc, p.model_dump(), what=what, value=p.value, span=span)]
+
+
+def easydiffraction_space_group(name: str) -> tuple[str, str]:
+    """easydiffraction's ``(name_h_m, coord_system_code)`` for a canonical name; ``ValueError`` if it has none."""
+    entry = SPACE_GROUPS.get(name)
+    if entry is None:
+        raise ValueError(f"easydiffraction has no space-group setting equal to {name!r} (EB-42); transform the "
+                         "structure to a setting easydiffraction has (e.g. the standard one)")
+    return entry[0], entry[1]
+
+
+# --- instrument (A103 layout, A160) ------------------------------------------------
+
+
+class Radiation(CoreModel):
+    """Incident radiation: one wavelength, optionally a Kα2 line (both stated or neither)."""
+
+    setup_wavelength: P = Field(json_schema_extra=_unit(UNIT_ANGSTROM), description="Wavelength (Kα1), > 0")
+    setup_wavelength_2: Optional[CoreFloat] = Field(
+        default=None, gt=0, json_schema_extra=absent_not_null_schema(UNIT_ANGSTROM),
+        description="Second wavelength (Kα2), > 0, with setup_wavelength_2_to_1_ratio; left out: one wavelength")
+    setup_wavelength_2_to_1_ratio: Optional[CoreFloat] = Field(
+        default=None, gt=0, le=1, json_schema_extra=absent_not_null_schema(UNIT_DIMENSIONLESS),
+        description="Kα2/Kα1 intensity ratio, 0 < ratio <= 1, with setup_wavelength_2")
+
+    _not_null = field_validator("setup_wavelength_2", "setup_wavelength_2_to_1_ratio", mode="before")(_never_null)
+
+    @model_serializer(mode="wrap")
+    def _omit_absent(self, handler):
+        return _omit_none(handler(self), self, ("setup_wavelength_2", "setup_wavelength_2_to_1_ratio"))
+
+    @model_validator(mode="after")
+    def _easydiffraction_radiation(self) -> "Radiation":
+        problems = []
+        if self.setup_wavelength.value <= 0:  # A126
+            problems.append(_error("easydiffraction_positive", "setup_wavelength must be > 0, got {value}",
+                                   ("setup_wavelength",), self.setup_wavelength.model_dump(),
+                                   value=self.setup_wavelength.value))
+        if (self.setup_wavelength_2 is None) != (self.setup_wavelength_2_to_1_ratio is None):
+            missing = "setup_wavelength_2_to_1_ratio" if self.setup_wavelength_2 is not None else "setup_wavelength_2"
+            problems.append(_error("easydiffraction_doublet",
+                                   "a Kα2 line needs both setup_wavelength_2 and setup_wavelength_2_to_1_ratio; "
+                                   "state {missing} too, or leave both out", (missing,), None, missing=missing))
+        _raise(type(self).__name__, problems)
+        return self
+
+
+class Polarization(CoreModel):
+    """Lorentz-polarization: factor 1 - p + p cos^2(2theta_m) cos^2(2theta) (EB-75). Fixed values."""
+
+    setup_polarization_coefficient: CoreFloat = Field(
+        ge=0, le=1, json_schema_extra=_unit(UNIT_DIMENSIONLESS), description="p, 0..1")
+    setup_monochromator_twotheta: CoreFloat = Field(
+        ge=0, lt=180, json_schema_extra=_unit(UNIT_DEGREE), description="Monochromator 2theta_m, 0 <= 2theta_m < 180")
+
+
+class Corrections(CoreModel):
+    """Peak-position corrections (degrees 2theta). Displacement and transparency left out: not modelled."""
+
+    calib_twotheta_offset: P = Field(json_schema_extra=_unit(UNIT_DEG_2THETA), description="Zero offset")
+    calib_sample_displacement: Optional[P] = Field(
+        default=None, json_schema_extra=absent_not_null_schema(UNIT_DEG_2THETA),
+        description="Specimen displacement term (shift x cos 2theta)")
+    calib_sample_transparency: Optional[P] = Field(
+        default=None, json_schema_extra=absent_not_null_schema(UNIT_DEG_2THETA),
+        description="Transparency term (shift x sin 2theta)")
+
+    _not_null = field_validator("calib_sample_displacement", "calib_sample_transparency", mode="before")(_never_null)
+
+    @model_serializer(mode="wrap")
+    def _omit_absent(self, handler):
+        return _omit_none(handler(self), self, ("calib_sample_displacement", "calib_sample_transparency"))
+
+
+class Absorption(CoreModel):
+    """Cylindrical-sample absorption (Hewat), both calculators."""
+
+    type: Literal["cylinder-hewat"] = Field(description="easydiffraction absorption type")
+    mu_r: P = Field(json_schema_extra=_unit(UNIT_DIMENSIONLESS), description="mu R, >= 0")
+
+    @model_validator(mode="after")
+    def _easydiffraction_mu_r(self) -> "Absorption":
+        _raise(type(self).__name__, physical_problems(self.mu_r, PHYSICAL_LIMITS["nonnegative"], ("mu_r",), "mu_r"))
+        return self
+
+
+class _Broadening(CoreModel):
+    """Caglioti Gaussian (FWHM^2 = U tan^2 theta + V tan theta + W) and Lorentzian (X tan theta + Y / cos theta)."""
+
+    broad_gauss_u: P = Field(json_schema_extra=_unit(UNIT_DEGREE2))
+    broad_gauss_v: P = Field(json_schema_extra=_unit(UNIT_DEGREE2))
+    broad_gauss_w: P = Field(json_schema_extra=_unit(UNIT_DEGREE2))
+    broad_lorentz_x: P = Field(json_schema_extra=_unit(UNIT_DEGREE))
+    broad_lorentz_y: P = Field(json_schema_extra=_unit(UNIT_DEGREE))
+
+
+class PseudoVoigtParameters(_Broadening):
+    """``cwl-pseudo-voigt``: the Thompson-Cox-Hastings pseudo-Voigt, no asymmetry (EB-76)."""
+
+
+class BerarBaldinozziParameters(_Broadening):
+    """``cwl-pseudo-voigt-berar-baldinozzi-asymmetry``: pseudo-Voigt with empirical asymmetry (CrysPy)."""
+
+    asym_beba_a0: P = Field(json_schema_extra=_unit(UNIT_DIMENSIONLESS))
+    asym_beba_b0: P = Field(json_schema_extra=_unit(UNIT_DIMENSIONLESS))
+    asym_beba_a1: P = Field(json_schema_extra=_unit(UNIT_DIMENSIONLESS))
+    asym_beba_b1: P = Field(json_schema_extra=_unit(UNIT_DIMENSIONLESS))
+
+
+class FcjParameters(_Broadening):
+    """``cwl-thompson-cox-hastings``: pseudo-Voigt with FCJ axial-divergence asymmetry (CrysFML)."""
+
+    asym_fcj_1: P = Field(json_schema_extra=_unit(UNIT_DIMENSIONLESS), description="FCJ S/L")
+    asym_fcj_2: P = Field(json_schema_extra=_unit(UNIT_DIMENSIONLESS), description="FCJ H/L")
+
+
+class _PeakProfile(CoreModel):
+    cutoff_fwhm: Optional[CoreFloat] = Field(
+        default=None, gt=0, json_schema_extra=absent_not_null_schema(UNIT_DIMENSIONLESS),
+        description="CrysPy only: peaks computed within this many FWHM; left out: no cutoff (full tails)")
+
+    _not_null = field_validator("cutoff_fwhm", mode="before")(_never_null)
+
+    @model_serializer(mode="wrap")
+    def _omit_absent(self, handler):
+        return _omit_none(handler(self), self, ("cutoff_fwhm",))
+
+
+class PseudoVoigt(_PeakProfile):
+    peak_type: Literal["cwl-pseudo-voigt"]
+    parameters: PseudoVoigtParameters
+
+
+class PseudoVoigtBerarBaldinozzi(_PeakProfile):
+    peak_type: Literal["cwl-pseudo-voigt-berar-baldinozzi-asymmetry"]
+    parameters: BerarBaldinozziParameters
+
+
+class ThompsonCoxHastings(_PeakProfile):
+    peak_type: Literal["cwl-thompson-cox-hastings"]
+    parameters: FcjParameters
+
+
+PeakProfile = Annotated[Union[PseudoVoigt, PseudoVoigtBerarBaldinozzi, ThompsonCoxHastings],
+                        Field(discriminator="peak_type")]
+
+#: Peak types each calculator computes (EB-76).
+CALCULATOR_PEAK_TYPES = {
+    "cryspy": ("cwl-pseudo-voigt", "cwl-pseudo-voigt-berar-baldinozzi-asymmetry"),
+    "crysfml": ("cwl-pseudo-voigt", "cwl-thompson-cox-hastings"),
+}
+
+
+class Instrument(CoreModel):
+    """The instrument block (A30, A103 layout)."""
+
+    description: Optional[str] = Field(default=None, json_schema_extra=absent_not_null_schema(),
+                                       description="Free text")
+    radiation: Radiation
+    polarization: Optional[Polarization] = Field(default=None, json_schema_extra=absent_not_null_schema(),
+                                                 description="Left out: no polarization correction (p = 0)")
+    corrections: Corrections
+    absorption: Optional[Absorption] = Field(default=None, json_schema_extra=absent_not_null_schema(),
+                                             description="Left out: no absorption correction")
+    broadening: PeakProfile
+
+    _not_null = field_validator("description", "polarization", "absorption", mode="before")(_never_null)
+
+    @model_serializer(mode="wrap")
+    def _omit_absent(self, handler):
+        return _omit_none(handler(self), self, ("description", "polarization", "absorption"))
+
+
+# --- background ----------------------------------------------------------------------
+
+
+class Background(CoreModel):
+    """Chebyshev background over the fit window's first and last points (A149)."""
+
+    chebyshev: ChebyshevBackground
+
+
+# --- phase ------------------------------------------------------------------------------
+
+
+class EasydiffractionPhase(Phase[BoundedRefinableParameter]):
+    """An easydiffraction phase: core's space group, cell and atoms, plus ``scale`` (A93).
+
+    easydiffraction rules: a setting easydiffraction has (EB-42); values inside
+    its physical limits (EB-71); ``scale >= 0`` (A161).
+    """
+
+    scale: P = Field(json_schema_extra=_unit(UNIT_ARBITRARY), description="Phase scale factor, >= 0")
+
+    @field_validator("space_group")
+    @classmethod
+    def _easydiffraction_setting(cls, v: str) -> str:
+        easydiffraction_space_group(v)
+        return v
+
+    @model_validator(mode="after")
+    def _easydiffraction_limits(self) -> "EasydiffractionPhase":
+        problems = physical_problems(self.scale, PHYSICAL_LIMITS["nonnegative"], ("scale",), "scale")
+        for name in ("a", "b", "c"):
+            problems += physical_problems(getattr(self.unit_cell, name), PHYSICAL_LIMITS["cell_length"],
+                                          ("unit_cell", name), name)
+        for name in ("alpha", "beta", "gamma"):
+            problems += physical_problems(getattr(self.unit_cell, name), PHYSICAL_LIMITS["cell_angle"],
+                                          ("unit_cell", name), name)
+        for label, atom in self.atoms.items():
+            problems += physical_problems(atom.occupancy, PHYSICAL_LIMITS["occupancy"],
+                                          ("atoms", label, "occupancy"), "occupancy")
+            if atom.Uiso is not None:
+                problems += physical_problems(atom.Uiso, PHYSICAL_LIMITS["adp"], ("atoms", label, "Uiso"), "Uiso")
+            if atom.Uaniso is not None:
+                for key in ("U11", "U22", "U33"):
+                    problems += physical_problems(getattr(atom.Uaniso, key), PHYSICAL_LIMITS["adp"],
+                                                  ("atoms", label, "Uaniso", key), key)
+        _raise(type(self).__name__, problems)
+        return self
+
+
+# --- payload and recipe -------------------------------------------------------------
+
+
+class RefinementControls(CoreModel):
+    """How the pattern is calculated and fitted, all stated (A162). lmfit runs only if a flag is set."""
+
+    calculator: Literal["cryspy", "crysfml"] = Field(
+        description="easydiffraction calculator; they compute different intensities and offer different "
+                    "peak types (EB-76..EB-79)")
+    minimizer: Literal["lmfit (leastsq)"] = Field(description="Minimizer (lmfit's Levenberg-Marquardt only, A162)")
+    max_iterations: CoreInt = Field(ge=1, description="easydiffraction max_iterations = lmfit max_nfev: the maximum number of function evaluations (not iterations)")
+    chi_square_change_tolerance: CoreFloat = Field(gt=0, description="Relative chi-square change that stops the fit "
+                                                                      "(lmfit ftol)")
+    parameter_change_tolerance: CoreFloat = Field(gt=0, description="Relative parameter change that stops the fit "
+                                                                    "(lmfit xtol)")
+    gradient_tolerance: CoreFloat = Field(ge=0, description="Gradient orthogonality that stops the fit (lmfit gtol)")
+
+
+def _refined_flags(obj: Any, loc: tuple = ()) -> list[tuple]:
+    """Locations of every refine flag set to true in a validated model tree."""
+    if isinstance(obj, BoundedRefinableParameter):
+        return [loc] if obj.refine_flag else []
+    if isinstance(obj, ChebyshevBackground):
+        return [loc + ("refine_flag",)] if obj.refine_flag else []
+    if isinstance(obj, CoreModel):
+        return [hit for name in type(obj).model_fields for hit in _refined_flags(getattr(obj, name), loc + (name,))]
+    if isinstance(obj, dict):
+        return [hit for k, v in obj.items() for hit in _refined_flags(v, loc + (k,))]
+    if isinstance(obj, list):
+        return [hit for i, v in enumerate(obj) for hit in _refined_flags(v, loc + (i,))]
+    return []
+
+
+class RietveldPayload(CoreModel):
+    """``easydiffraction.rietveld`` payload."""
+
+    xrd_data: XRDData
+    fit_range: Optional[FitRange] = Field(default=None, json_schema_extra=absent_not_null_schema(),
+                                          description="Left out: the data's weighted points, end to end")
+    instrument: Instrument
+    background: Optional[Background] = Field(default=None, json_schema_extra=absent_not_null_schema(),
+                                             description="Left out: no background")
+    phases: dict[CoreName, EasydiffractionPhase] = Field(min_length=1, json_schema_extra=name_keyed)
+    refinement_controls: RefinementControls
+
+    _not_null = field_validator("fit_range", "background", mode="before")(_never_null)
+
+    @model_serializer(mode="wrap")
+    def _omit_absent(self, handler):
+        return _omit_none(handler(self), self, ("fit_range", "background"))
+
+    @field_validator("phases")
+    @classmethod
+    def _phase_names(cls, v: dict) -> dict:
+        check_names_unique_ignoring_case(v, "phase")
+        return v
+
+    def window_mask(self) -> np.ndarray:
+        """The points handed to easydiffraction: weighted, within the limits on data points (A149, A154, A158)."""
+        lo, hi = fit_limits_on_data(self.fit_range, self.xrd_data)
+        tth = np.asarray(self.xrd_data.tth, dtype=float)
+        w = np.asarray(self.xrd_data.Itth_weights, dtype=float)
+        return (tth >= lo) & (tth <= hi) & (w > 0)
+
+    def simulation_mode(self) -> bool:
+        """No refine flag set: the pattern is calculated, lmfit is not run."""
+        return not _refined_flags(self)
+
+    @model_validator(mode="after")
+    def _easydiffraction_payload(self) -> "RietveldPayload":
+        problems = []
+        try:
+            check_fit_range_within_data(self.fit_range, self.xrd_data)
+            mask = self.window_mask()
+        except ValueError as exc:
+            problems.append(_error("fit_range", str(exc), ("fit_range",),
+                                   None if self.fit_range is None else self.fit_range.model_dump()))
+            mask = None
+        if mask is not None:
+            heavy = np.flatnonzero(mask & (np.asarray(self.xrd_data.Itth_weights, dtype=float) > MAX_WEIGHT))
+            for i in heavy[:20]:
+                problems.append(_error(
+                    "easydiffraction_weight",
+                    "weight {value} (sigma {sigma:.3g}) is above {limit:g}: easydiffraction would replace sigma "
+                    "< 1e-4 by 1.0 without saying so (EB-73); rescale the intensities and weights",
+                    ("xrd_data", "Itth_weights", int(i)), self.xrd_data.Itth_weights[i],
+                    value=self.xrd_data.Itth_weights[i], sigma=self.xrd_data.Itth_weights[i] ** -0.5,
+                    limit=MAX_WEIGHT))
+        calculator = self.refinement_controls.calculator
+        profile = self.instrument.broadening
+        if profile.peak_type not in CALCULATOR_PEAK_TYPES[calculator]:
+            problems.append(_error(
+                "easydiffraction_peak_type",
+                "peak_type '{peak_type}' is not computed by the {calculator} calculator; it computes {allowed}",
+                ("instrument", "broadening", "peak_type"), profile.peak_type, peak_type=profile.peak_type,
+                calculator=calculator, allowed=", ".join(CALCULATOR_PEAK_TYPES[calculator])))
+        if profile.cutoff_fwhm is not None and calculator != "cryspy":
+            problems.append(_error(
+                "easydiffraction_cutoff",
+                "cutoff_fwhm is a CrysPy setting; {calculator} ignores it (fixed 30-FWHM window, EB-76): leave it out",
+                ("instrument", "broadening", "cutoff_fwhm"), profile.cutoff_fwhm, calculator=calculator))
+        _raise(type(self).__name__, problems)
+        return self
+
+
+class EasydiffractionRietveldRecipe(CoreRecipe):
+    """An ``easydiffraction.rietveld`` recipe."""
+
+    schema_name: Literal["easydiffraction.rietveld"]
+    payload: RietveldPayload
+
+    @model_validator(mode="after")
+    def _versions(self) -> "EasydiffractionRietveldRecipe":
+        check_engine_schema_version(self.core_schema_version, self.engine_schema_version,
+                                    gateway="easydiffraction", capabilities=DECLARATIONS)
+        return self
+
+
+_RECIPE_MODELS = {"easydiffraction.rietveld": EasydiffractionRietveldRecipe}
+
+
+def is_native_recipe(recipe) -> bool:
+    """True for an ``easydiffraction.*`` recipe (dict or model); any such name counts, so a typo is reported natively."""
+    if isinstance(recipe, EasydiffractionRietveldRecipe):
+        return True
+    name = recipe.get("schema_name") if isinstance(recipe, dict) else None
+    return isinstance(name, str) and name.startswith("easydiffraction.")
+
+
+def validate_recipe(recipe) -> EasydiffractionRietveldRecipe:
+    """Validate an ``easydiffraction.*`` recipe (dict or model); return the model (idempotent, A50)."""
+    if isinstance(recipe, EasydiffractionRietveldRecipe):
+        return recipe
+    if not isinstance(recipe, dict):
+        return EasydiffractionRietveldRecipe.model_validate(recipe)
+    model = _RECIPE_MODELS.get(recipe.get("schema_name"))
+    if model is None:
+        raise ValidationError.from_exception_data("EasydiffractionRecipe", [InitErrorDetails(
+            type=PydanticCustomError("schema_name", "schema_name '{name}' is not an easydiffraction workflow; "
+                                                    "expected one of {names}",
+                                     {"name": recipe.get("schema_name"), "names": ", ".join(SCHEMA_NAMES)}),
+            loc=("schema_name",), input=recipe.get("schema_name"))])
+    return model.model_validate(recipe)
+
+
+def json_schema(schema_name: str) -> dict:
+    """The JSON Schema of one easydiffraction workflow."""
+    return _RECIPE_MODELS[schema_name].model_json_schema()
diff --git a/src/powderline/gateways/easydiffraction/space_group_table.py b/src/powderline/gateways/easydiffraction/space_group_table.py
new file mode 100644
index 0000000..ccc887b
--- /dev/null
+++ b/src/powderline/gateways/easydiffraction/space_group_table.py
@@ -0,0 +1,542 @@
+"""easydiffraction space-group names for core's canonical settings (generated; do not edit).
+
+Generated by ``scripts/generate_easydiffraction_space_groups.py`` from easydiffraction
+0.21.1: gemmi's canonical extended H-M name -> easydiffraction
+``(name_h_m, coord_system_code, is_default_code)`` with the same symmetry operations;
+``is_default_code``: the code is the one a structure takes when only the name is set.
+Settings missing here have no easydiffraction equivalent (EB-42).
+"""
+
+SPACE_GROUPS: dict[str, tuple[str, str, bool]] = {
+    'P 1': ('P 1', '', True),
+    'P -1': ('P -1', '', True),
+    'P 1 2 1': ('P 2', 'b1', True),
+    'P 1 1 2': ('P 2', 'c1', False),
+    'P 2 1 1': ('P 2', 'a1', False),
+    'P 1 21 1': ('P 21', 'b1', True),
+    'P 1 1 21': ('P 21', 'c1', False),
+    'P 21 1 1': ('P 21', 'a1', False),
+    'C 1 2 1': ('C 2', 'b1', True),
+    'A 1 2 1': ('C 2', 'b2', False),
+    'I 1 2 1': ('C 2', 'b3', False),
+    'A 1 1 2': ('C 2', 'c1', False),
+    'B 1 1 2': ('C 2', 'c2', False),
+    'I 1 1 2': ('C 2', 'c3', False),
+    'B 2 1 1': ('C 2', 'a1', False),
+    'C 2 1 1': ('C 2', 'a2', False),
+    'I 2 1 1': ('C 2', 'a3', False),
+    'P 1 m 1': ('P m', 'b1', True),
+    'P 1 1 m': ('P m', 'c1', False),
+    'P m 1 1': ('P m', 'a1', False),
+    'P 1 c 1': ('P c', 'b1', True),
+    'P 1 n 1': ('P c', 'b2', False),
+    'P 1 a 1': ('P c', 'b3', False),
+    'P 1 1 a': ('P c', 'c1', False),
+    'P 1 1 n': ('P c', 'c2', False),
+    'P 1 1 b': ('P c', 'c3', False),
+    'P b 1 1': ('P c', 'a1', False),
+    'P n 1 1': ('P c', 'a2', False),
+    'P c 1 1': ('P c', 'a3', False),
+    'C 1 m 1': ('C m', 'b1', True),
+    'A 1 m 1': ('C m', 'b2', False),
+    'I 1 m 1': ('C m', 'b3', False),
+    'A 1 1 m': ('C m', 'c1', False),
+    'B 1 1 m': ('C m', 'c2', False),
+    'I 1 1 m': ('C m', 'c3', False),
+    'B m 1 1': ('C m', 'a1', False),
+    'C m 1 1': ('C m', 'a2', False),
+    'I m 1 1': ('C m', 'a3', False),
+    'C 1 c 1': ('C c', 'b1', True),
+    'A 1 n 1': ('C c', 'b2', False),
+    'I 1 a 1': ('C c', 'b3', False),
+    'A 1 a 1': ('C c', '-b1', False),
+    'C 1 n 1': ('C c', '-b2', False),
+    'I 1 c 1': ('C c', '-b3', False),
+    'A 1 1 a': ('C c', 'c1', False),
+    'B 1 1 n': ('C c', 'c2', False),
+    'I 1 1 b': ('C c', 'c3', False),
+    'B 1 1 b': ('C c', '-c1', False),
+    'A 1 1 n': ('C c', '-c2', False),
+    'I 1 1 a': ('C c', '-c3', False),
+    'B b 1 1': ('C c', 'a1', False),
+    'C n 1 1': ('C c', 'a2', False),
+    'I c 1 1': ('C c', 'a3', False),
+    'C c 1 1': ('C c', '-a1', False),
+    'B n 1 1': ('C c', '-a2', False),
+    'I b 1 1': ('C c', '-a3', False),
+    'P 1 2/m 1': ('P 2/m', 'b1', True),
+    'P 1 1 2/m': ('P 2/m', 'c1', False),
+    'P 2/m 1 1': ('P 2/m', 'a1', False),
+    'P 1 21/m 1': ('P 21/m', 'b1', True),
+    'P 1 1 21/m': ('P 21/m', 'c1', False),
+    'P 21/m 1 1': ('P 21/m', 'a1', False),
+    'C 1 2/m 1': ('C 2/m', 'b1', True),
+    'A 1 2/m 1': ('C 2/m', 'b2', False),
+    'I 1 2/m 1': ('C 2/m', 'b3', False),
+    'A 1 1 2/m': ('C 2/m', 'c1', False),
+    'B 1 1 2/m': ('C 2/m', 'c2', False),
+    'I 1 1 2/m': ('C 2/m', 'c3', False),
+    'B 2/m 1 1': ('C 2/m', 'a1', False),
+    'C 2/m 1 1': ('C 2/m', 'a2', False),
+    'I 2/m 1 1': ('C 2/m', 'a3', False),
+    'P 1 2/c 1': ('P 2/c', 'b1', True),
+    'P 1 2/n 1': ('P 2/c', 'b2', False),
+    'P 1 2/a 1': ('P 2/c', 'b3', False),
+    'P 1 1 2/a': ('P 2/c', 'c1', False),
+    'P 1 1 2/n': ('P 2/c', 'c2', False),
+    'P 1 1 2/b': ('P 2/c', 'c3', False),
+    'P 2/b 1 1': ('P 2/c', 'a1', False),
+    'P 2/n 1 1': ('P 2/c', 'a2', False),
+    'P 2/c 1 1': ('P 2/c', 'a3', False),
+    'P 1 21/c 1': ('P 21/c', 'b1', True),
+    'P 1 21/n 1': ('P 21/c', 'b2', False),
+    'P 1 21/a 1': ('P 21/c', 'b3', False),
+    'P 1 1 21/a': ('P 21/c', 'c1', False),
+    'P 1 1 21/n': ('P 21/c', 'c2', False),
+    'P 1 1 21/b': ('P 21/c', 'c3', False),
+    'P 21/b 1 1': ('P 21/c', 'a1', False),
+    'P 21/n 1 1': ('P 21/c', 'a2', False),
+    'P 21/c 1 1': ('P 21/c', 'a3', False),
+    'C 1 2/c 1': ('C 2/c', 'b1', True),
+    'A 1 2/n 1': ('C 2/c', 'b2', False),
+    'I 1 2/a 1': ('C 2/c', 'b3', False),
+    'A 1 2/a 1': ('C 2/c', '-b1', False),
+    'C 1 2/n 1': ('C 2/c', '-b2', False),
+    'I 1 2/c 1': ('C 2/c', '-b3', False),
+    'A 1 1 2/a': ('C 2/c', 'c1', False),
+    'B 1 1 2/n': ('C 2/c', 'c2', False),
+    'I 1 1 2/b': ('C 2/c', 'c3', False),
+    'B 1 1 2/b': ('C 2/c', '-c1', False),
+    'A 1 1 2/n': ('C 2/c', '-c2', False),
+    'I 1 1 2/a': ('C 2/c', '-c3', False),
+    'B 2/b 1 1': ('C 2/c', 'a1', False),
+    'C 2/n 1 1': ('C 2/c', 'a2', False),
+    'I 2/c 1 1': ('C 2/c', 'a3', False),
+    'C 2/c 1 1': ('C 2/c', '-a1', False),
+    'B 2/n 1 1': ('C 2/c', '-a2', False),
+    'I 2/b 1 1': ('C 2/c', '-a3', False),
+    'P 2 2 2': ('P 2 2 2', 'abc', True),
+    'P 2 2 21': ('P 2 2 21', 'abc', True),
+    'P 21 2 2': ('P 2 2 21', 'cab', False),
+    'P 2 21 2': ('P 2 2 21', 'bca', False),
+    'P 21 21 2': ('P 21 21 2', 'abc', True),
+    'P 2 21 21': ('P 21 21 2', 'cab', False),
+    'P 21 2 21': ('P 21 21 2', 'bca', False),
+    'P 21 21 21': ('P 21 21 21', 'abc', True),
+    'C 2 2 21': ('C 2 2 21', 'abc', True),
+    'A 21 2 2': ('C 2 2 21', 'cab', False),
+    'B 2 21 2': ('C 2 2 21', 'bca', False),
+    'C 2 2 2': ('C 2 2 2', 'abc', True),
+    'A 2 2 2': ('C 2 2 2', 'cab', False),
+    'B 2 2 2': ('C 2 2 2', 'bca', False),
+    'F 2 2 2': ('F 2 2 2', 'abc', True),
+    'I 2 2 2': ('I 2 2 2', 'abc', True),
+    'I 21 21 21': ('I 21 21 21', 'abc', True),
+    'P m m 2': ('P m m 2', 'abc', True),
+    'P 2 m m': ('P m m 2', 'cab', False),
+    'P m 2 m': ('P m m 2', 'bca', False),
+    'P m c 21': ('P m c 21', 'abc', True),
+    'P c m 21': ('P m c 21', 'ba-c', False),
+    'P 21 m a': ('P m c 21', 'cab', False),
+    'P 21 a m': ('P m c 21', '-cba', False),
+    'P b 21 m': ('P m c 21', 'bca', False),
+    'P m 21 b': ('P m c 21', 'a-cb', False),
+    'P c c 2': ('P c c 2', 'abc', True),
+    'P 2 a a': ('P c c 2', 'cab', False),
+    'P b 2 b': ('P c c 2', 'bca', False),
+    'P m a 2': ('P m a 2', 'abc', True),
+    'P b m 2': ('P m a 2', 'ba-c', False),
+    'P 2 m b': ('P m a 2', 'cab', False),
+    'P 2 c m': ('P m a 2', '-cba', False),
+    'P c 2 m': ('P m a 2', 'bca', False),
+    'P m 2 a': ('P m a 2', 'a-cb', False),
+    'P c a 21': ('P c a 21', 'abc', True),
+    'P b c 21': ('P c a 21', 'ba-c', False),
+    'P 21 a b': ('P c a 21', 'cab', False),
+    'P 21 c a': ('P c a 21', '-cba', False),
+    'P c 21 b': ('P c a 21', 'bca', False),
+    'P b 21 a': ('P c a 21', 'a-cb', False),
+    'P n c 2': ('P n c 2', 'abc', True),
+    'P c n 2': ('P n c 2', 'ba-c', False),
+    'P 2 n a': ('P n c 2', 'cab', False),
+    'P 2 a n': ('P n c 2', '-cba', False),
+    'P b 2 n': ('P n c 2', 'bca', False),
+    'P n 2 b': ('P n c 2', 'a-cb', False),
+    'P m n 21': ('P m n 21', 'abc', True),
+    'P n m 21': ('P m n 21', 'ba-c', False),
+    'P 21 m n': ('P m n 21', 'cab', False),
+    'P 21 n m': ('P m n 21', '-cba', False),
+    'P n 21 m': ('P m n 21', 'bca', False),
+    'P m 21 n': ('P m n 21', 'a-cb', False),
+    'P b a 2': ('P b a 2', 'abc', True),
+    'P 2 c b': ('P b a 2', 'cab', False),
+    'P c 2 a': ('P b a 2', 'bca', False),
+    'P n a 21': ('P n a 21', 'abc', True),
+    'P b n 21': ('P n a 21', 'ba-c', False),
+    'P 21 n b': ('P n a 21', 'cab', False),
+    'P 21 c n': ('P n a 21', '-cba', False),
+    'P c 21 n': ('P n a 21', 'bca', False),
+    'P n 21 a': ('P n a 21', 'a-cb', False),
+    'P n n 2': ('P n n 2', 'abc', True),
+    'P 2 n n': ('P n n 2', 'cab', False),
+    'P n 2 n': ('P n n 2', 'bca', False),
+    'C m m 2': ('C m m 2', 'abc', True),
+    'A 2 m m': ('C m m 2', 'cab', False),
+    'B m 2 m': ('C m m 2', 'bca', False),
+    'C m c 21': ('C m c 21', 'abc', True),
+    'C c m 21': ('C m c 21', 'ba-c', False),
+    'A 21 m a': ('C m c 21', 'cab', False),
+    'A 21 a m': ('C m c 21', '-cba', False),
+    'B b 21 m': ('C m c 21', 'bca', False),
+    'B m 21 b': ('C m c 21', 'a-cb', False),
+    'C c c 2': ('C c c 2', 'abc', True),
+    'A 2 a a': ('C c c 2', 'cab', False),
+    'B b 2 b': ('C c c 2', 'bca', False),
+    'A m m 2': ('A m m 2', 'abc', True),
+    'B m m 2': ('A m m 2', 'ba-c', False),
+    'B 2 m m': ('A m m 2', 'cab', False),
+    'C 2 m m': ('A m m 2', '-cba', False),
+    'C m 2 m': ('A m m 2', 'bca', False),
+    'A m 2 m': ('A m m 2', 'a-cb', False),
+    'A b m 2': ('A e m 2', 'abc', True),
+    'B m a 2': ('A e m 2', 'ba-c', False),
+    'B 2 c m': ('A e m 2', 'cab', False),
+    'C 2 m b': ('A e m 2', '-cba', False),
+    'C m 2 a': ('A e m 2', 'bca', False),
+    'A c 2 m': ('A e m 2', 'a-cb', False),
+    'A m a 2': ('A m a 2', 'abc', True),
+    'B b m 2': ('A m a 2', 'ba-c', False),
+    'B 2 m b': ('A m a 2', 'cab', False),
+    'C 2 c m': ('A m a 2', '-cba', False),
+    'C c 2 m': ('A m a 2', 'bca', False),
+    'A m 2 a': ('A m a 2', 'a-cb', False),
+    'A b a 2': ('A e a 2', 'abc', True),
+    'B b a 2': ('A e a 2', 'ba-c', False),
+    'B 2 c b': ('A e a 2', 'cab', False),
+    'C 2 c b': ('A e a 2', '-cba', False),
+    'C c 2 a': ('A e a 2', 'bca', False),
+    'A c 2 a': ('A e a 2', 'a-cb', False),
+    'F m m 2': ('F m m 2', 'abc', True),
+    'F 2 m m': ('F m m 2', 'cab', False),
+    'F m 2 m': ('F m m 2', 'bca', False),
+    'F d d 2': ('F d d 2', 'abc', True),
+    'F 2 d d': ('F d d 2', 'cab', False),
+    'F d 2 d': ('F d d 2', 'bca', False),
+    'I m m 2': ('I m m 2', 'abc', True),
+    'I 2 m m': ('I m m 2', 'cab', False),
+    'I m 2 m': ('I m m 2', 'bca', False),
+    'I b a 2': ('I b a 2', 'abc', True),
+    'I 2 c b': ('I b a 2', 'cab', False),
+    'I c 2 a': ('I b a 2', 'bca', False),
+    'I m a 2': ('I m a 2', 'abc', True),
+    'I b m 2': ('I m a 2', 'ba-c', False),
+    'I 2 m b': ('I m a 2', 'cab', False),
+    'I 2 c m': ('I m a 2', '-cba', False),
+    'I c 2 m': ('I m a 2', 'bca', False),
+    'I m 2 a': ('I m a 2', 'a-cb', False),
+    'P m m m': ('P m m m', 'abc', True),
+    'P n n n:1': ('P n n n', '1abc', True),
+    'P n n n:2': ('P n n n', '2abc', False),
+    'P c c m': ('P c c m', 'abc', True),
+    'P m a a': ('P c c m', 'cab', False),
+    'P b m b': ('P c c m', 'bca', False),
+    'P b a n:1': ('P b a n', '1abc', True),
+    'P b a n:2': ('P b a n', '2abc', False),
+    'P n c b:1': ('P b a n', '1cab', False),
+    'P n c b:2': ('P b a n', '2cab', False),
+    'P c n a:1': ('P b a n', '1bca', False),
+    'P c n a:2': ('P b a n', '2bca', False),
+    'P m m a': ('P m m a', 'abc', True),
+    'P m m b': ('P m m a', 'ba-c', False),
+    'P b m m': ('P m m a', 'cab', False),
+    'P c m m': ('P m m a', '-cba', False),
+    'P m c m': ('P m m a', 'bca', False),
+    'P m a m': ('P m m a', 'a-cb', False),
+    'P n n a': ('P n n a', 'abc', True),
+    'P n n b': ('P n n a', 'ba-c', False),
+    'P b n n': ('P n n a', 'cab', False),
+    'P c n n': ('P n n a', '-cba', False),
+    'P n c n': ('P n n a', 'bca', False),
+    'P n a n': ('P n n a', 'a-cb', False),
+    'P m n a': ('P m n a', 'abc', True),
+    'P n m b': ('P m n a', 'ba-c', False),
+    'P b m n': ('P m n a', 'cab', False),
+    'P c n m': ('P m n a', '-cba', False),
+    'P n c m': ('P m n a', 'bca', False),
+    'P m a n': ('P m n a', 'a-cb', False),
+    'P c c a': ('P c c a', 'abc', True),
+    'P c c b': ('P c c a', 'ba-c', False),
+    'P b a a': ('P c c a', 'cab', False),
+    'P c a a': ('P c c a', '-cba', False),
+    'P b c b': ('P c c a', 'bca', False),
+    'P b a b': ('P c c a', 'a-cb', False),
+    'P b a m': ('P b a m', 'abc', True),
+    'P m c b': ('P b a m', 'cab', False),
+    'P c m a': ('P b a m', 'bca', False),
+    'P c c n': ('P c c n', 'abc', True),
+    'P n a a': ('P c c n', 'cab', False),
+    'P b n b': ('P c c n', 'bca', False),
+    'P b c m': ('P b c m', 'abc', True),
+    'P c a m': ('P b c m', 'ba-c', False),
+    'P m c a': ('P b c m', 'cab', False),
+    'P m a b': ('P b c m', '-cba', False),
+    'P b m a': ('P b c m', 'bca', False),
+    'P c m b': ('P b c m', 'a-cb', False),
+    'P n n m': ('P n n m', 'abc', True),
+    'P m n n': ('P n n m', 'cab', False),
+    'P n m n': ('P n n m', 'bca', False),
+    'P m m n:1': ('P m m n', '1abc', True),
+    'P m m n:2': ('P m m n', '2abc', False),
+    'P n m m:1': ('P m m n', '1cab', False),
+    'P n m m:2': ('P m m n', '2cab', False),
+    'P m n m:1': ('P m m n', '1bca', False),
+    'P m n m:2': ('P m m n', '2bca', False),
+    'P b c n': ('P b c n', 'abc', True),
+    'P c a n': ('P b c n', 'ba-c', False),
+    'P n c a': ('P b c n', 'cab', False),
+    'P n a b': ('P b c n', '-cba', False),
+    'P b n a': ('P b c n', 'bca', False),
+    'P c n b': ('P b c n', 'a-cb', False),
+    'P b c a': ('P b c a', 'abc', True),
+    'P c a b': ('P b c a', 'ba-c', False),
+    'P n m a': ('P n m a', 'abc', True),
+    'P m n b': ('P n m a', 'ba-c', False),
+    'P b n m': ('P n m a', 'cab', False),
+    'P c m n': ('P n m a', '-cba', False),
+    'P m c n': ('P n m a', 'bca', False),
+    'P n a m': ('P n m a', 'a-cb', False),
+    'C m c m': ('C m c m', 'abc', True),
+    'C c m m': ('C m c m', 'ba-c', False),
+    'A m m a': ('C m c m', 'cab', False),
+    'A m a m': ('C m c m', '-cba', False),
+    'B b m m': ('C m c m', 'bca', False),
+    'B m m b': ('C m c m', 'a-cb', False),
+    'C m c a': ('C m c e', 'abc', True),
+    'C c m b': ('C m c e', 'ba-c', False),
+    'A b m a': ('C m c e', 'cab', False),
+    'A c a m': ('C m c e', '-cba', False),
+    'B b c m': ('C m c e', 'bca', False),
+    'B m a b': ('C m c e', 'a-cb', False),
+    'C m m m': ('C m m m', 'abc', True),
+    'A m m m': ('C m m m', 'cab', False),
+    'B m m m': ('C m m m', 'bca', False),
+    'C c c m': ('C c c m', 'abc', True),
+    'A m a a': ('C c c m', 'cab', False),
+    'B b m b': ('C c c m', 'bca', False),
+    'C m m a': ('C m m e', 'abc', True),
+    'C m m b': ('C m m e', 'ba-c', False),
+    'A b m m': ('C m m e', 'cab', False),
+    'A c m m': ('C m m e', '-cba', False),
+    'B m c m': ('C m m e', 'bca', False),
+    'B m a m': ('C m m e', 'a-cb', False),
+    'C c c a:1': ('C c c e', '1abc', True),
+    'C c c a:2': ('C c c e', '2abc', False),
+    'C c c b:1': ('C c c e', '1abc', True),
+    'C c c b:2': ('C c c e', '2ba-c', False),
+    'A b a a:1': ('C c c e', '1cab', False),
+    'A b a a:2': ('C c c e', '2cab', False),
+    'A c a a:1': ('C c c e', '1cab', False),
+    'A c a a:2': ('C c c e', '2-cba', False),
+    'B b c b:1': ('C c c e', '1bca', False),
+    'B b c b:2': ('C c c e', '2bca', False),
+    'B b a b:1': ('C c c e', '1bca', False),
+    'B b a b:2': ('C c c e', '2a-cb', False),
+    'F m m m': ('F m m m', 'abc', True),
+    'F d d d:1': ('F d d d', '1abc', True),
+    'F d d d:2': ('F d d d', '2abc', False),
+    'I m m m': ('I m m m', 'abc', True),
+    'I b a m': ('I b a m', 'abc', True),
+    'I m c b': ('I b a m', 'cab', False),
+    'I c m a': ('I b a m', 'bca', False),
+    'I b c a': ('I b c a', 'abc', True),
+    'I c a b': ('I b c a', 'ba-c', False),
+    'I m m a': ('I m m a', 'abc', True),
+    'I m m b': ('I m m a', 'ba-c', False),
+    'I b m m': ('I m m a', 'cab', False),
+    'I c m m': ('I m m a', '-cba', False),
+    'I m c m': ('I m m a', 'bca', False),
+    'I m a m': ('I m m a', 'a-cb', False),
+    'P 4': ('P 4', '1', True),
+    'P 41': ('P 41', '1', True),
+    'P 42': ('P 42', '1', True),
+    'P 43': ('P 43', '1', True),
+    'I 4': ('I 4', '1', True),
+    'I 41': ('I 41', '1', True),
+    'P -4': ('P -4', '1', True),
+    'I -4': ('I -4', '1', True),
+    'P 4/m': ('P 4/m', '1', True),
+    'P 42/m': ('P 42/m', '1', True),
+    'P 4/n:1': ('P 4/n', '1', False),
+    'P 4/n:2': ('P 4/n', '2', True),
+    'P 42/n:1': ('P 42/n', '1', False),
+    'P 42/n:2': ('P 42/n', '2', True),
+    'I 4/m': ('I 4/m', '1', True),
+    'I 41/a:1': ('I 41/a', '1', False),
+    'I 41/a:2': ('I 41/a', '2', True),
+    'P 4 2 2': ('P 4 2 2', '1', True),
+    'P 4 21 2': ('P 4 21 2', '1', True),
+    'P 41 2 2': ('P 41 2 2', '1', True),
+    'P 41 21 2': ('P 41 21 2', '1', True),
+    'P 42 2 2': ('P 42 2 2', '1', True),
+    'P 42 21 2': ('P 42 21 2', '1', True),
+    'P 43 2 2': ('P 43 2 2', '1', True),
+    'P 43 21 2': ('P 43 21 2', '1', True),
+    'I 4 2 2': ('I 4 2 2', '1', True),
+    'I 41 2 2': ('I 41 2 2', '1', True),
+    'P 4 m m': ('P 4 m m', '1', True),
+    'P 4 b m': ('P 4 b m', '1', True),
+    'P 42 c m': ('P 42 c m', '1', True),
+    'P 42 n m': ('P 42 n m', '1', True),
+    'P 4 c c': ('P 4 c c', '1', True),
+    'P 4 n c': ('P 4 n c', '1', True),
+    'P 42 m c': ('P 42 m c', '1', True),
+    'P 42 b c': ('P 42 b c', '1', True),
+    'I 4 m m': ('I 4 m m', '1', True),
+    'I 4 c m': ('I 4 c m', '1', True),
+    'I 41 m d': ('I 41 m d', '1', True),
+    'I 41 c d': ('I 41 c d', '1', True),
+    'P -4 2 m': ('P -4 2 m', '1', True),
+    'P -4 2 c': ('P -4 2 c', '1', True),
+    'P -4 21 m': ('P -4 21 m', '1', True),
+    'P -4 21 c': ('P -4 21 c', '1', True),
+    'P -4 m 2': ('P -4 m 2', '1', True),
+    'P -4 c 2': ('P -4 c 2', '1', True),
+    'P -4 b 2': ('P -4 b 2', '1', True),
+    'P -4 n 2': ('P -4 n 2', '1', True),
+    'I -4 m 2': ('I -4 m 2', '1', True),
+    'I -4 c 2': ('I -4 c 2', '1', True),
+    'I -4 2 m': ('I -4 2 m', '1', True),
+    'I -4 2 d': ('I -4 2 d', '1', True),
+    'P 4/m m m': ('P 4/m m m', '1', True),
+    'P 4/m c c': ('P 4/m c c', '1', True),
+    'P 4/n b m:1': ('P 4/n b m', '1', False),
+    'P 4/n b m:2': ('P 4/n b m', '2', True),
+    'P 4/n n c:1': ('P 4/n n c', '1', False),
+    'P 4/n n c:2': ('P 4/n n c', '2', True),
+    'P 4/m b m': ('P 4/m b m', '1', True),
+    'P 4/m n c': ('P 4/m n c', '1', True),
+    'P 4/n m m:1': ('P 4/n m m', '1', False),
+    'P 4/n m m:2': ('P 4/n m m', '2', True),
+    'P 4/n c c:1': ('P 4/n c c', '1', False),
+    'P 4/n c c:2': ('P 4/n c c', '2', True),
+    'P 42/m m c': ('P 42/m m c', '1', True),
+    'P 42/m c m': ('P 42/m c m', '1', True),
+    'P 42/n b c:1': ('P 42/n b c', '1', False),
+    'P 42/n b c:2': ('P 42/n b c', '2', True),
+    'P 42/n n m:1': ('P 42/n n m', '1', False),
+    'P 42/n n m:2': ('P 42/n n m', '2', True),
+    'P 42/m b c': ('P 42/m b c', '1', True),
+    'P 42/m n m': ('P 42/m n m', '1', True),
+    'P 42/n m c:1': ('P 42/n m c', '1', False),
+    'P 42/n m c:2': ('P 42/n m c', '2', True),
+    'P 42/n c m:1': ('P 42/n c m', '1', False),
+    'P 42/n c m:2': ('P 42/n c m', '2', True),
+    'I 4/m m m': ('I 4/m m m', '1', True),
+    'I 4/m c m': ('I 4/m c m', '1', True),
+    'I 41/a m d:1': ('I 41/a m d', '1', False),
+    'I 41/a m d:2': ('I 41/a m d', '2', True),
+    'I 41/a c d:1': ('I 41/a c d', '1', False),
+    'I 41/a c d:2': ('I 41/a c d', '2', True),
+    'P 3': ('P 3', 'h', True),
+    'P 31': ('P 31', 'h', True),
+    'P 32': ('P 32', 'h', True),
+    'R 3:H': ('R 3', 'h', True),
+    'R 3:R': ('R 3', 'r', False),
+    'P -3': ('P -3', 'h', True),
+    'R -3:H': ('R -3', 'h', True),
+    'R -3:R': ('R -3', 'r', False),
+    'P 3 1 2': ('P 3 1 2', 'h', True),
+    'P 3 2 1': ('P 3 2 1', 'h', True),
+    'P 31 1 2': ('P 31 1 2', 'h', True),
+    'P 31 2 1': ('P 31 2 1', 'h', True),
+    'P 32 1 2': ('P 32 1 2', 'h', True),
+    'P 32 2 1': ('P 32 2 1', 'h', True),
+    'R 3 2:H': ('R 3 2', 'h', True),
+    'R 3 2:R': ('R 3 2', 'r', False),
+    'P 3 m 1': ('P 3 m 1', 'h', True),
+    'P 3 1 m': ('P 3 1 m', 'h', True),
+    'P 3 c 1': ('P 3 c 1', 'h', True),
+    'P 3 1 c': ('P 3 1 c', 'h', True),
+    'R 3 m:H': ('R 3 m', 'h', True),
+    'R 3 m:R': ('R 3 m', 'r', False),
+    'R 3 c:H': ('R 3 c', 'h', True),
+    'R 3 c:R': ('R 3 c', 'r', False),
+    'P -3 1 m': ('P -3 1 m', 'h', True),
+    'P -3 1 c': ('P -3 1 c', 'h', True),
+    'P -3 m 1': ('P -3 m 1', 'h', True),
+    'P -3 c 1': ('P -3 c 1', 'h', True),
+    'R -3 m:H': ('R -3 m', 'h', True),
+    'R -3 m:R': ('R -3 m', 'r', False),
+    'R -3 c:H': ('R -3 c', 'h', True),
+    'R -3 c:R': ('R -3 c', 'r', False),
+    'P 6': ('P 6', 'h', True),
+    'P 61': ('P 61', 'h', True),
+    'P 65': ('P 65', 'h', True),
+    'P 62': ('P 62', 'h', True),
+    'P 64': ('P 64', 'h', True),
+    'P 63': ('P 63', 'h', True),
+    'P -6': ('P -6', 'h', True),
+    'P 6/m': ('P 6/m ', 'h', True),
+    'P 63/m': ('P 63/m', 'h', True),
+    'P 6 2 2': ('P 6 2 2', 'h', True),
+    'P 61 2 2': ('P 61 2 2', 'h', True),
+    'P 65 2 2': ('P 65 2 2', 'h', True),
+    'P 62 2 2': ('P 62 2 2', 'h', True),
+    'P 64 2 2': ('P 64 2 2', 'h', True),
+    'P 63 2 2': ('P 63 2 2', 'h', True),
+    'P 6 m m': ('P 6 m m', 'h', True),
+    'P 6 c c': ('P 6 c c', 'h', True),
+    'P 63 c m': ('P 63 c m', 'h', True),
+    'P 63 m c': ('P 63 m c', 'h', True),
+    'P -6 m 2': ('P -6 m 2', 'h', True),
+    'P -6 c 2': ('P -6 c 2', 'h', True),
+    'P -6 2 m': ('P -6 2 m', 'h', True),
+    'P -6 2 c': ('P -6 2 c', 'h', True),
+    'P 6/m m m': ('P 6/m m m', 'h', True),
+    'P 6/m c c': ('P 6/m c c', 'h', True),
+    'P 63/m c m': ('P 63/m c m', 'h', True),
+    'P 63/m m c': ('P 63/m m c', 'h', True),
+    'P 2 3': ('P 2 3', '1', True),
+    'F 2 3': ('F 2 3', '1', True),
+    'I 2 3': ('I 2 3', '1', True),
+    'P 21 3': ('P 21 3', '1', True),
+    'I 21 3': ('I 21 3', '1', True),
+    'P m -3': ('P m -3', '1', True),
+    'P n -3:1': ('P n -3', '1', False),
+    'P n -3:2': ('P n -3', '2', True),
+    'F m -3': ('F m -3', '1', True),
+    'F d -3:1': ('F d -3', '1', False),
+    'F d -3:2': ('F d -3', '2', True),
+    'I m -3': ('I m -3', '1', True),
+    'P a -3': ('P a -3', '1', True),
+    'I a -3': ('I a -3', '1', True),
+    'P 4 3 2': ('P 4 3 2', '1', True),
+    'P 42 3 2': ('P 42 3 2', '1', True),
+    'F 4 3 2': ('F 4 3 2', '1', True),
+    'F 41 3 2': ('F 41 3 2', '1', True),
+    'I 4 3 2': ('I 4 3 2', '1', True),
+    'P 43 3 2': ('P 43 3 2', '1', True),
+    'P 41 3 2': ('P 41 3 2', '1', True),
+    'I 41 3 2': ('I 41 3 2', '1', True),
+    'P -4 3 m': ('P -4 3 m', '1', True),
+    'F -4 3 m': ('F -4 3 m', '1', True),
+    'I -4 3 m': ('I -4 3 m', '1', True),
+    'P -4 3 n': ('P -4 3 n', '1', True),
+    'F -4 3 c': ('F -4 3 c', '1', True),
+    'I -4 3 d': ('I -4 3 d', '1', True),
+    'P m -3 m': ('P m -3 m', '1', True),
+    'P n -3 n:1': ('P n -3 n', '1', False),
+    'P n -3 n:2': ('P n -3 n', '2', True),
+    'P m -3 n': ('P m -3 n', '1', True),
+    'P n -3 m:1': ('P n -3 m', '1', False),
+    'P n -3 m:2': ('P n -3 m', '2', True),
+    'F m -3 m': ('F m -3 m', '1', True),
+    'F m -3 c': ('F m -3 c', '1', True),
+    'F d -3 m:1': ('F d -3 m', '1', False),
+    'F d -3 m:2': ('F d -3 m', '2', True),
+    'F d -3 c:1': ('F d -3 c', '1', False),
+    'F d -3 c:2': ('F d -3 c', '2', True),
+    'I m -3 m': ('I m -3 m', '1', True),
+    'I a -3 d': ('I a -3 d', '1', True),
+    'A b a m': ('C m c e', '-cba', False),
+}
diff --git a/tests/data/easydiffraction/native/README.md b/tests/data/easydiffraction/native/README.md
new file mode 100644
index 0000000..d0eda94
--- /dev/null
+++ b/tests/data/easydiffraction/native/README.md
@@ -0,0 +1,48 @@
+# Native `easydiffraction.*` test fixtures (easydiffraction 0.21.1)
+
+Hand-derived recipes for the native easydiffraction schema (A137, A157 B8).
+They are not converted recipes: PowderLine ships no 0.26.0 →
+`easydiffraction.*` converter. The data arrays are the committed LaB6 example's
+(`examples/example_LaB6_easydiff`); the values are worked out as below.
+
+| Fixture | What it is |
+|---|---|
+| `lab6_crysfml_tch.json` | LaB6, CrysFML, Thompson-Cox-Hastings with FCJ axial asymmetry (fixed); U, V, W, X, Y, cell, scale and a 6-term Chebyshev refined; window [1, 15] |
+| `lab6_cryspy_pv.json` | LaB6, CrysPy, pseudo-Voigt (no asymmetry); the same refinement |
+| `lab6_slots_simulation.json` | Calculation only (no flag set), CrysPy, every instrument slot: Kα2 doublet, polarization with a monochromator angle, displacement, transparency, cylinder absorption, Bérar–Baldinozzi asymmetry, a peak cutoff. Exercises the builder; not a physical model |
+
+## Derivations (from the example's GSAS-II instrument parameters)
+
+- **Gaussian widths.** GSAS-II's U, V, W give the Gaussian *variance* σ² in
+  centidegrees² (σ² = U tan²θ + V tanθ + W); easydiffraction's
+  `broad_gauss_u/v/w` give the Gaussian *FWHM²* in degrees². So
+  `broad_gauss_u` = 8 ln2 · U_GSAS / 10⁴ (V, W likewise).
+- **Lorentzian widths.** GSAS-II's Lorentzian FWHM is X/cosθ + Y tanθ
+  (centidegrees); easydiffraction's (CrysPy `calc_h_l`) is X tanθ + Y/cosθ
+  (degrees). The roles swap: `broad_lorentz_x` = Y_GSAS / 100,
+  `broad_lorentz_y` = X_GSAS / 100. (The legacy 0.26.0 builder copies X to X and
+  Y to Y; a deliberate change.)
+- **Polarization.** GSAS-II's factor at azimuth 0 is (1 − P) cos²2θ + P
+  (`GSASIIpwd.Polarization`); easydiffraction's is 1 − p + p cos²2θ_m cos²2θ
+  (`analysis/corrections/polarization.py`). With 2θ_m = 0 they agree for
+  p = 1 − P: the example's P = 0.99 is p = 0.01. (The legacy builder sets
+  p = P; a deliberate change.)
+- **Zero.** GSAS-II's `Zero` (centidegrees) / 100 = `calib_twotheta_offset`
+  (degrees); the example's is 0.
+- **Axial asymmetry (TCH fixture).** GSAS-II's SH/L is (S + H)/L
+  (`GSASIIpwd.getFCJVoigt3` docstring), floored at 0.002 in the Rietveld
+  calculation (EB-37, A91), so the example's stated 0.0005 ran as 0.002.
+  The fixture splits that equally, S/L = H/L = 0.001 (`asym_fcj_1`,
+  `asym_fcj_2`); the equal split is an assumption (GSAS-II's Fortran split is
+  not visible). The legacy builder sets both to 0.0005.
+- **Atoms.** B is written at easydiffraction's template orientation of site 6f,
+  (0.2021, ½, ½); the example states the equivalent (½, ½, 0.2021). CrysPy
+  computes wrong structure factors for some equivalent images of a site
+  (EB-77).
+- **Scale and background.** Starting values near the refined ones (scale
+  5.4e-6; Chebyshev 30, 0.6, 0.7, −0.4, −0.8, 0.9 over the window).
+- **Refinement controls.** easydiffraction 0.21.1's own lmfit defaults
+  (`max_iterations` = lmfit `max_nfev` 1000; tolerances 1e-8, 1e-8, 0).
+
+The generator that wrote these files is in the devkit:
+`probes/re06/make_native_fixtures.py` (run from the PowderLine root).
diff --git a/tests/data/easydiffraction/native/lab6_crysfml_tch.json b/tests/data/easydiffraction/native/lab6_crysfml_tch.json
new file mode 100644
index 0000000..2fe3881
--- /dev/null
+++ b/tests/data/easydiffraction/native/lab6_crysfml_tch.json
@@ -0,0 +1,12518 @@
+{
+ "schema_name": "easydiffraction.rietveld",
+ "core_schema_version": "1.0.0",
+ "engine_schema_version": "1.0.0",
+ "payload": {
+  "xrd_data": {
+   "tth": [
+    0.6472655703475011,
+    0.6509823116902422,
+    0.6546990530329833,
+    0.6584157943757244,
+    0.6621325357184655,
+    0.6658492770612067,
+    0.6695660184039477,
+    0.6732827597466888,
+    0.67699950108943,
+    0.6807162424321711,
+    0.6844329837749121,
+    0.6881497251176533,
+    0.6918664664603944,
+    0.6955832078031355,
+    0.6992999491458766,
+    0.7030166904886177,
+    0.7067334318313588,
+    0.7104501731741,
+    0.714166914516841,
+    0.7178836558595821,
+    0.7216003972023233,
+    0.7253171385450644,
+    0.7290338798878054,
+    0.7327506212305466,
+    0.7364673625732877,
+    0.7401841039160288,
+    0.7439008452587699,
+    0.747617586601511,
+    0.7513343279442521,
+    0.7550510692869933,
+    0.7587678106297343,
+    0.7624845519724754,
+    0.7662012933152166,
+    0.7699180346579577,
+    0.7736347760006987,
+    0.7773515173434399,
+    0.781068258686181,
+    0.7847850000289222,
+    0.7885017413716632,
+    0.7922184827144042,
+    0.7959352240571455,
+    0.7996519653998866,
+    0.8033687067426276,
+    0.8070854480853686,
+    0.8108021894281099,
+    0.814518930770851,
+    0.818235672113592,
+    0.8219524134563331,
+    0.8256691547990743,
+    0.8293858961418155,
+    0.8331026374845565,
+    0.8368193788272975,
+    0.8405361201700388,
+    0.8442528615127799,
+    0.8479696028555209,
+    0.851686344198262,
+    0.8554030855410032,
+    0.8591198268837443,
+    0.8628365682264854,
+    0.8665533095692264,
+    0.8702700509119676,
+    0.8739867922547088,
+    0.8777035335974498,
+    0.8814202749401908,
+    0.8851370162829321,
+    0.8888537576256732,
+    0.8925704989684142,
+    0.8962872403111553,
+    0.9000039816538965,
+    0.9037207229966376,
+    0.9074374643393786,
+    0.9111542056821197,
+    0.9148709470248608,
+    0.9185876883676021,
+    0.9223044297103432,
+    0.9260211710530841,
+    0.9297379123958253,
+    0.9334546537385665,
+    0.9371713950813074,
+    0.9408881364240486,
+    0.9446048777667897,
+    0.9483216191095309,
+    0.9520383604522721,
+    0.955755101795013,
+    0.9594718431377541,
+    0.9631885844804954,
+    0.9669053258232363,
+    0.9706220671659774,
+    0.9743388085087186,
+    0.9780555498514598,
+    0.981772291194201,
+    0.9854890325369419,
+    0.989205773879683,
+    0.9929225152224243,
+    0.9966392565651652,
+    1.0003559979079064,
+    1.0040727392506474,
+    1.0077894805933887,
+    1.0115062219361297,
+    1.0152229632788707,
+    1.018939704621612,
+    1.022656445964353,
+    1.026373187307094,
+    1.0300899286498353,
+    1.0338066699925763,
+    1.0375234113353176,
+    1.0412401526780586,
+    1.0449568940207996,
+    1.0486736353635409,
+    1.0523903767062819,
+    1.056107118049023,
+    1.0598238593917642,
+    1.0635406007345052,
+    1.0672573420772464,
+    1.0709740834199875,
+    1.0746908247627285,
+    1.0784075661054697,
+    1.0821243074482108,
+    1.0858410487909518,
+    1.089557790133693,
+    1.093274531476434,
+    1.0969912728191753,
+    1.1007080141619163,
+    1.1044247555046574,
+    1.1081414968473986,
+    1.1118582381901396,
+    1.1155749795328807,
+    1.1192917208756217,
+    1.123008462218363,
+    1.1267252035611042,
+    1.1304419449038452,
+    1.1341586862465862,
+    1.1378754275893275,
+    1.1415921689320685,
+    1.1453089102748095,
+    1.1490256516175505,
+    1.1527423929602918,
+    1.156459134303033,
+    1.160175875645774,
+    1.163892616988515,
+    1.1676093583312563,
+    1.1713260996739974,
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+}
diff --git a/tests/data/easydiffraction/native/lab6_cryspy_pv.json b/tests/data/easydiffraction/native/lab6_cryspy_pv.json
new file mode 100644
index 0000000..ac480ea
--- /dev/null
+++ b/tests/data/easydiffraction/native/lab6_cryspy_pv.json
@@ -0,0 +1,12506 @@
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+}
diff --git a/tests/data/easydiffraction/native/lab6_slots_simulation.json b/tests/data/easydiffraction/native/lab6_slots_simulation.json
new file mode 100644
index 0000000..aad39da
--- /dev/null
+++ b/tests/data/easydiffraction/native/lab6_slots_simulation.json
@@ -0,0 +1,12536 @@
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+       null,
+       null
+      ],
+      "occupancy": [
+       1.0,
+       false,
+       null,
+       null
+      ],
+      "ADP": "Uiso",
+      "Uiso": [
+       0.00858,
+       false,
+       null,
+       null
+      ]
+     },
+     "B": {
+      "element": "B",
+      "x": [
+       0.2021,
+       false,
+       null,
+       null
+      ],
+      "y": [
+       0.5,
+       false,
+       null,
+       null
+      ],
+      "z": [
+       0.5,
+       false,
+       null,
+       null
+      ],
+      "occupancy": [
+       1.0,
+       false,
+       null,
+       null
+      ],
+      "ADP": "Uiso",
+      "Uiso": [
+       0.009,
+       false,
+       null,
+       null
+      ]
+     }
+    },
+    "scale": [
+     5.4e-06,
+     false,
+     null,
+     null
+    ]
+   }
+  },
+  "refinement_controls": {
+   "calculator": "cryspy",
+   "minimizer": "lmfit (leastsq)",
+   "max_iterations": 1000,
+   "chi_square_change_tolerance": 1e-08,
+   "parameter_change_tolerance": 1e-08,
+   "gradient_tolerance": 0.0
+  }
+ }
+}
diff --git a/tests/test_easydiffraction_schema.py b/tests/test_easydiffraction_schema.py
new file mode 100644
index 0000000..2041b99
--- /dev/null
+++ b/tests/test_easydiffraction_schema.py
@@ -0,0 +1,459 @@
+"""Native ``easydiffraction.rietveld`` schema tests (re/06).
+
+Tests the easydiffraction gateway schema against the rules documented in
+src/powderline/gateways/easydiffraction/schema.py module docstring.
+"""
+
+from __future__ import annotations
+
+import copy
+import json
+from pathlib import Path
+
+import numpy as np
+import pytest
+from pydantic import ValidationError
+
+from powderline.gateways.easydiffraction.schema import (
+    easydiffraction_space_group,
+    is_native_recipe,
+    validate_recipe,
+)
+from powderline.schema_core import parameters_requested
+
+DATA = Path(__file__).resolve().parent / "data"
+
+
+def P(value, flag=False, lo=None, hi=None):
+    """Bounded refinable parameter [value, refine_flag, min, max]."""
+    return [value, flag, lo, hi]
+
+
+def _errors(exc) -> list[tuple]:
+    return [(e["loc"], e["type"]) for e in exc.value.errors()]
+
+
+def _fails(recipe, loc, kind=None):
+    """Assert that validation fails with an error at the given location and optionally of a given type."""
+    with pytest.raises(ValidationError) as exc:
+        validate_recipe(recipe)
+    errors = _errors(exc)
+    assert any(e[0] == loc and (kind is None or e[1] == kind) for e in errors), errors
+    return errors
+
+
+def _load_fixture(name: str) -> dict:
+    """Load a fixture from tests/data/easydiffraction/native/."""
+    with open(DATA / "easydiffraction" / "native" / name, encoding="utf-8") as f:
+        return json.load(f)
+
+
+# --- valid recipes, round-trip, simulation mode (test 1) ---------------------------
+
+
+@pytest.mark.parametrize("fixture_name,is_simulation", [
+    ("lab6_crysfml_tch.json", False),
+    ("lab6_cryspy_pv.json", False),
+    ("lab6_slots_simulation.json", True),
+])
+def test_fixture_validates_and_round_trips(fixture_name, is_simulation):
+    """Each fixture validates; model_dump(mode='json') round-trips; simulation_mode matches expectation."""
+    recipe = _load_fixture(fixture_name)
+    model = validate_recipe(recipe)
+    assert validate_recipe(model) is model  # idempotent
+    dumped = model.model_dump(mode="json")
+    assert validate_recipe(dumped) == model
+    assert model.payload.simulation_mode() == is_simulation
+
+
+# --- is_native_recipe routing (test 2) ----------------------------------------------
+
+
+def test_is_native_recipe_any_easydiffraction_name():
+    assert is_native_recipe({"schema_name": "easydiffraction.rietveld"})
+    assert is_native_recipe({"schema_name": "easydiffraction.rietvel"})  # typo counts as native
+    assert not is_native_recipe({"schema_name": "gsasii.rietveld"})
+    assert not is_native_recipe({"schema_name": "topas.rietveld"})
+    assert not is_native_recipe({"schema_name": "0.26.0"})
+
+
+def test_unknown_easydiffraction_workflow_reported_at_schema_name():
+    r = _load_fixture("lab6_crysfml_tch.json")
+    r["schema_name"] = "easydiffraction.rietvel"
+    _fails(r, ("schema_name",), "schema_name")
+
+
+# --- space groups (test 3) ----------------------------------------------------------
+
+
+@pytest.mark.parametrize("name,expected", [
+    ("C 1 2/m 1", ("C 2/m", "b1")),
+    ("R -3 m:R", ("R -3 m", "r")),
+    ("F d -3 m:1", ("F d -3 m", "1")),
+])
+def test_easydiffraction_space_group_table(name, expected):
+    assert easydiffraction_space_group(name) == expected
+
+
+@pytest.mark.parametrize("bad_setting", ["A 1", "C 4 2 2"])
+def test_space_group_not_in_table_rejected(bad_setting):
+    r = _load_fixture("lab6_crysfml_tch.json")
+    r["payload"]["phases"]["LaB6"]["space_group"] = bad_setting
+    errors = _fails(r, ("payload", "phases", "LaB6", "space_group"))
+    # Should mention EB-42 in the message
+    exc_info = None
+    with pytest.raises(ValidationError) as exc_info:
+        validate_recipe(r)
+    error_messages = [e["msg"] for e in exc_info.value.errors()]
+    assert any("EB-42" in msg for msg in error_messages)
+
+
+# --- physical limits (test 4) -------------------------------------------------------
+
+
+def test_cell_length_outside_physical_limit():
+    r = _load_fixture("lab6_crysfml_tch.json")
+    # Cubic tie: set all three to 35 so core's cubic constraint is satisfied
+    for axis in ["a", "b", "c"]:
+        r["payload"]["phases"]["LaB6"]["unit_cell"][axis] = P(35, True)
+    _fails(r, ("payload", "phases", "LaB6", "unit_cell", "a"), "easydiffraction_physical_limit")
+
+
+def test_uiso_below_physical_limit():
+    r = _load_fixture("lab6_crysfml_tch.json")
+    r["payload"]["phases"]["LaB6"]["atoms"]["La"]["Uiso"] = P(-0.001, True)
+    _fails(r, ("payload", "phases", "LaB6", "atoms", "La", "Uiso"), "easydiffraction_physical_limit")
+
+
+def test_uiso_above_physical_limit():
+    r = _load_fixture("lab6_crysfml_tch.json")
+    r["payload"]["phases"]["LaB6"]["atoms"]["La"]["Uiso"] = P(10.5, True)
+    _fails(r, ("payload", "phases", "LaB6", "atoms", "La", "Uiso"), "easydiffraction_physical_limit")
+
+
+def test_occupancy_above_one_rejected():
+    """Occupancy > 1 rejected by core (test that core's check works)."""
+    r = _load_fixture("lab6_crysfml_tch.json")
+    r["payload"]["phases"]["LaB6"]["atoms"]["La"]["occupancy"] = P(1.2, True)
+    # Core rejects this, location somewhere in atoms
+    with pytest.raises(ValidationError):
+        validate_recipe(r)
+
+
+def test_scale_negative_rejected():
+    r = _load_fixture("lab6_crysfml_tch.json")
+    r["payload"]["phases"]["LaB6"]["scale"] = P(-1, True)
+    _fails(r, ("payload", "phases", "LaB6", "scale"), "easydiffraction_physical_limit")
+
+
+def test_scale_zero_accepted():
+    """scale = 0 is accepted (A161): a phase may contribute nothing."""
+    r = _load_fixture("lab6_crysfml_tch.json")
+    r["payload"]["phases"]["LaB6"]["scale"] = P(0, False)
+    validate_recipe(r)
+
+
+def test_mu_r_negative_rejected():
+    r = _load_fixture("lab6_slots_simulation.json")
+    r["payload"]["instrument"]["absorption"]["mu_r"] = P(-0.1, False)
+    _fails(r, ("payload", "instrument", "absorption", "mu_r"), "easydiffraction_physical_limit")
+
+
+# --- wavelength and doublet (test 5) ------------------------------------------------
+
+
+def test_wavelength_zero_rejected():
+    r = _load_fixture("lab6_crysfml_tch.json")
+    r["payload"]["instrument"]["radiation"]["setup_wavelength"] = P(0.0, False)
+    _fails(r, ("payload", "instrument", "radiation", "setup_wavelength"), "easydiffraction_positive")
+
+
+def test_wavelength_negative_rejected():
+    r = _load_fixture("lab6_crysfml_tch.json")
+    r["payload"]["instrument"]["radiation"]["setup_wavelength"] = P(-1.5, False)
+    _fails(r, ("payload", "instrument", "radiation", "setup_wavelength"), "easydiffraction_positive")
+
+
+def test_ka2_wavelength_without_ratio_rejected():
+    r = _load_fixture("lab6_crysfml_tch.json")
+    r["payload"]["instrument"]["radiation"]["setup_wavelength_2"] = 1.544426
+    # Missing setup_wavelength_2_to_1_ratio
+    _fails(r, ("payload", "instrument", "radiation", "setup_wavelength_2_to_1_ratio"), "easydiffraction_doublet")
+
+
+def test_ka2_ratio_without_wavelength_rejected():
+    r = _load_fixture("lab6_crysfml_tch.json")
+    r["payload"]["instrument"]["radiation"]["setup_wavelength_2_to_1_ratio"] = 0.5
+    # Missing setup_wavelength_2
+    _fails(r, ("payload", "instrument", "radiation", "setup_wavelength_2"), "easydiffraction_doublet")
+
+
+def test_ka2_both_present_accepted():
+    r = _load_fixture("lab6_crysfml_tch.json")
+    r["payload"]["instrument"]["radiation"]["setup_wavelength_2"] = 1.544426
+    r["payload"]["instrument"]["radiation"]["setup_wavelength_2_to_1_ratio"] = 0.5
+    validate_recipe(r)
+
+
+def test_ka2_ratio_zero_rejected():
+    r = _load_fixture("lab6_crysfml_tch.json")
+    r["payload"]["instrument"]["radiation"]["setup_wavelength_2"] = 1.544426
+    r["payload"]["instrument"]["radiation"]["setup_wavelength_2_to_1_ratio"] = 0.0
+    with pytest.raises(ValidationError):
+        validate_recipe(r)
+
+
+def test_ka2_ratio_above_one_rejected():
+    r = _load_fixture("lab6_crysfml_tch.json")
+    r["payload"]["instrument"]["radiation"]["setup_wavelength_2"] = 1.544426
+    r["payload"]["instrument"]["radiation"]["setup_wavelength_2_to_1_ratio"] = 1.5
+    with pytest.raises(ValidationError):
+        validate_recipe(r)
+
+
+# --- weights (test 6) ---------------------------------------------------------------
+
+
+def test_heavy_weight_inside_window_rejected():
+    """Weight > 1e8 on a point INSIDE fit_range rejected."""
+    r = _load_fixture("lab6_crysfml_tch.json")
+    # Find a point inside the window (fit_range is [1.0, 15.0])
+    tth = r["payload"]["xrd_data"]["tth"]
+    idx = None
+    for i, t in enumerate(tth):
+        if 5.0 <= t <= 10.0:
+            idx = i
+            break
+    assert idx is not None
+
+    r["payload"]["xrd_data"]["Itth_weights"][idx] = 2e8
+    _fails(r, ("payload", "xrd_data", "Itth_weights", idx), "easydiffraction_weight")
+
+
+def test_heavy_weight_outside_window_accepted():
+    """Weight > 1e8 on a point OUTSIDE fit_range accepted."""
+    r = _load_fixture("lab6_crysfml_tch.json")
+    # Find a point outside the window (fit_range is [1.0, 15.0])
+    tth = r["payload"]["xrd_data"]["tth"]
+    idx = None
+    for i, t in enumerate(tth):
+        if t > 15.5:
+            idx = i
+            break
+    assert idx is not None
+
+    r["payload"]["xrd_data"]["Itth_weights"][idx] = 2e8
+    validate_recipe(r)
+
+
+def test_weight_exactly_1e8_accepted():
+    """Weight exactly 1e8 is accepted."""
+    r = _load_fixture("lab6_crysfml_tch.json")
+    tth = r["payload"]["xrd_data"]["tth"]
+    idx = None
+    for i, t in enumerate(tth):
+        if 5.0 <= t <= 10.0:
+            idx = i
+            break
+    assert idx is not None
+
+    r["payload"]["xrd_data"]["Itth_weights"][idx] = 1e8
+    validate_recipe(r)
+
+
+# --- peak type vs calculator (test 7) -----------------------------------------------
+
+
+def test_tch_with_cryspy_rejected():
+    r = _load_fixture("lab6_crysfml_tch.json")
+    r["payload"]["refinement_controls"]["calculator"] = "cryspy"
+    # TCH (cwl-thompson-cox-hastings) not computed by cryspy
+    _fails(r, ("payload", "instrument", "broadening", "peak_type"), "easydiffraction_peak_type")
+
+
+def test_berar_baldinozzi_with_crysfml_rejected():
+    r = _load_fixture("lab6_cryspy_pv.json")
+    r["payload"]["instrument"]["broadening"]["peak_type"] = "cwl-pseudo-voigt-berar-baldinozzi-asymmetry"
+    r["payload"]["instrument"]["broadening"]["parameters"] = {
+        "broad_gauss_u": P(0.01), "broad_gauss_v": P(0.01), "broad_gauss_w": P(0.01),
+        "broad_lorentz_x": P(0.01), "broad_lorentz_y": P(0.01),
+        "asym_beba_a0": P(0.0), "asym_beba_b0": P(0.0),
+        "asym_beba_a1": P(0.0), "asym_beba_b1": P(0.0),
+    }
+    r["payload"]["refinement_controls"]["calculator"] = "crysfml"
+    # Bérar-Baldinozzi not computed by crysfml
+    _fails(r, ("payload", "instrument", "broadening", "peak_type"), "easydiffraction_peak_type")
+
+
+def test_pseudo_voigt_with_both_calculators_accepted():
+    # cryspy
+    r = _load_fixture("lab6_cryspy_pv.json")
+    assert r["payload"]["instrument"]["broadening"]["peak_type"] == "cwl-pseudo-voigt"
+    assert r["payload"]["refinement_controls"]["calculator"] == "cryspy"
+    validate_recipe(r)
+
+    # crysfml
+    r2 = copy.deepcopy(r)
+    r2["payload"]["refinement_controls"]["calculator"] = "crysfml"
+    validate_recipe(r2)
+
+
+def test_cutoff_fwhm_with_crysfml_rejected():
+    r = _load_fixture("lab6_crysfml_tch.json")
+    r["payload"]["instrument"]["broadening"]["cutoff_fwhm"] = 10.0
+    _fails(r, ("payload", "instrument", "broadening", "cutoff_fwhm"), "easydiffraction_cutoff")
+
+
+def test_cutoff_fwhm_with_cryspy_accepted():
+    r = _load_fixture("lab6_cryspy_pv.json")
+    r["payload"]["instrument"]["broadening"]["cutoff_fwhm"] = 10.0
+    validate_recipe(r)
+
+
+# --- per-type parameter sets (test 8) -----------------------------------------------
+
+
+def test_tch_missing_asym_fcj_2_rejected():
+    r = _load_fixture("lab6_crysfml_tch.json")
+    del r["payload"]["instrument"]["broadening"]["parameters"]["asym_fcj_2"]
+    with pytest.raises(ValidationError) as exc:
+        validate_recipe(r)
+    # Should be missing field error
+    errors = _errors(exc)
+    assert any("asym_fcj_2" in str(loc) for loc, _ in errors)
+
+
+def test_pseudo_voigt_with_extra_asym_fcj_1_rejected():
+    r = _load_fixture("lab6_cryspy_pv.json")
+    r["payload"]["instrument"]["broadening"]["parameters"]["asym_fcj_1"] = P(0.0)
+    # extra='forbid' should catch this
+    with pytest.raises(ValidationError) as exc:
+        validate_recipe(r)
+    errors = _errors(exc)
+    assert any("asym_fcj_1" in str(loc) for loc, _ in errors)
+
+
+# --- optional blocks never null (test 9) --------------------------------------------
+
+
+@pytest.mark.parametrize("path", [
+    ("payload", "instrument", "polarization"),
+    ("payload", "instrument", "absorption"),
+    ("payload", "instrument", "description"),
+    ("payload", "background"),
+    ("payload", "fit_range"),
+    ("payload", "instrument", "corrections", "calib_sample_displacement"),
+    ("payload", "instrument", "radiation", "setup_wavelength_2"),
+    ("payload", "instrument", "broadening", "cutoff_fwhm"),
+])
+def test_optional_block_never_null(path):
+    r = _load_fixture("lab6_crysfml_tch.json")
+    node = r
+    for key in path[:-1]:
+        if key not in node:
+            # Need to add the parent structure
+            if path[-1] == "cutoff_fwhm":
+                # Already at broadening level
+                pass
+        node = node.setdefault(key, {}) if isinstance(node, dict) else node
+
+    # Navigate to parent
+    parent = r
+    for key in path[:-1]:
+        parent = parent[key]
+    parent[path[-1]] = None
+
+    with pytest.raises(ValidationError, match="must not be null; leave it out instead"):
+        validate_recipe(r)
+
+
+# --- refinement_controls (test 10) --------------------------------------------------
+
+
+def test_minimizer_other_than_lmfit_leastsq_rejected():
+    r = _load_fixture("lab6_crysfml_tch.json")
+    r["payload"]["refinement_controls"]["minimizer"] = "scipy.optimize.minimize"
+    with pytest.raises(ValidationError):
+        validate_recipe(r)
+
+
+def test_max_iterations_zero_rejected():
+    r = _load_fixture("lab6_crysfml_tch.json")
+    r["payload"]["refinement_controls"]["max_iterations"] = 0
+    with pytest.raises(ValidationError):
+        validate_recipe(r)
+
+
+def test_chi_square_change_tolerance_zero_rejected():
+    r = _load_fixture("lab6_crysfml_tch.json")
+    r["payload"]["refinement_controls"]["chi_square_change_tolerance"] = 0.0
+    with pytest.raises(ValidationError):
+        validate_recipe(r)
+
+
+def test_gradient_tolerance_zero_accepted():
+    r = _load_fixture("lab6_crysfml_tch.json")
+    r["payload"]["refinement_controls"]["gradient_tolerance"] = 0.0
+    validate_recipe(r)
+
+
+def test_calculator_fullprof_rejected():
+    r = _load_fixture("lab6_crysfml_tch.json")
+    r["payload"]["refinement_controls"]["calculator"] = "fullprof"
+    with pytest.raises(ValidationError):
+        validate_recipe(r)
+
+
+# --- JSON Schema null constraints (test 11) -----------------------------------------
+
+
+def test_json_schema_shows_null_only_where_core_allows_it():
+    """Null only in BoundedRefinableParameter, FitRange, XRDData defs."""
+    from powderline.gateways.easydiffraction.schema import EasydiffractionRietveldRecipe
+
+    schema = EasydiffractionRietveldRecipe.model_json_schema()
+    allowed = {"BoundedRefinableParameter", "FitRange", "XRDData"}
+    for name, node in schema["$defs"].items():
+        if name not in allowed:
+            assert "null" not in json.dumps(node), name
+
+
+# --- parameters_requested (test 12) -------------------------------------------------
+
+
+def test_parameters_requested_counts_cubic_cell_once():
+    """Cubic cell a,b,c refined counts ONCE; compute expected from fixture."""
+    r = _load_fixture("lab6_crysfml_tch.json")
+    model = validate_recipe(r)
+
+    # Count from lab6_crysfml_tch manually:
+    # - instrument.broadening.parameters: broad_gauss_u, v, w (3 params, all refined)
+    # - instrument.broadening.parameters: broad_lorentz_x, y (2 params, both refined)
+    # - instrument.broadening.parameters: asym_fcj_1, asym_fcj_2 (NOT refined in this fixture)
+    # - background.chebyshev: num_coefficients=6, refine_flag=True (6 coefficients)
+    # - phases.LaB6.unit_cell: cubic a,b,c all refined but tied -> counts as 1
+    # - phases.LaB6.scale: refined (1)
+    # Total: 3 + 2 + 6 + 1 + 1 = 13
+
+    expected = 13
+    actual = parameters_requested(model)
+    assert actual == expected, f"Expected {expected} parameters, got {actual}"
+
+
+# --- fit_limits_on_data and window_mask (test 13) -----------------------------------
+
+
+def test_window_mask_selects_weighted_points_in_range():
+    """window_mask() selects exactly the weighted points with 1.0 <= tth <= 15.0."""
+    r = _load_fixture("lab6_cryspy_pv.json")
+    model = validate_recipe(r)
+
+    tth = np.asarray(model.payload.xrd_data.tth, dtype=float)
+    weights = np.asarray(model.payload.xrd_data.Itth_weights, dtype=float)
+
+    # Expected: weighted points (w > 0) within fit_range [1.0, 15.0]
+    expected_mask = (tth >= 1.0) & (tth <= 15.0) & (weights > 0)
+
+    actual_mask = model.payload.window_mask()
+
+    np.testing.assert_array_equal(actual_mask, expected_mask)
diff --git a/tests/test_easydiffraction_space_groups.py b/tests/test_easydiffraction_space_groups.py
new file mode 100644
index 0000000..1602de2
--- /dev/null
+++ b/tests/test_easydiffraction_space_groups.py
@@ -0,0 +1,70 @@
+"""The committed easydiffraction space-group table matches the installed library (re/06, EB-42).
+
+``space_group_table.py`` lets the schema validate without easydiffraction; this
+test regenerates it from the library (``scripts/generate_easydiffraction_space_groups.py``)
+and compares. It runs only where the installed easydiffraction is the version
+the table was generated from.
+"""
+
+from __future__ import annotations
+
+import importlib.util
+import re
+from importlib.metadata import PackageNotFoundError, version
+from pathlib import Path
+
+import pytest
+
+ROOT = Path(__file__).parent.parent
+TABLE = ROOT / "src" / "powderline" / "gateways" / "easydiffraction" / "space_group_table.py"
+
+
+def _table_version() -> str:
+    return re.search(r"from easydiffraction\n(\S+):", TABLE.read_text(encoding="utf-8")).group(1)
+
+
+def _installed() -> str | None:
+    try:
+        return version("easydiffraction")
+    except PackageNotFoundError:
+        return None
+
+
+pytestmark = pytest.mark.skipif(
+    _installed() != _table_version(),
+    reason=f"table generated from easydiffraction {_table_version()}, installed: {_installed()}")
+
+
+def _generator():
+    spec = importlib.util.spec_from_file_location("gen", ROOT / "scripts" / "generate_easydiffraction_space_groups.py")
+    module = importlib.util.module_from_spec(spec)
+    spec.loader.exec_module(module)
+    return module
+
+
+def test_committed_table_is_current():
+    gen = _generator()
+    assert TABLE.read_text(encoding="utf-8") == gen.render(gen.build())
+
+
+@pytest.mark.parametrize("xhm, expected", [
+    ("P m -3 m", ("P m -3 m", "1", True)),
+    ("C 1 2/m 1", ("C 2/m", "b1", True)),
+    ("P 1 1 21/b", ("P 21/c", "c3", False)),
+    ("R -3 m:H", ("R -3 m", "h", True)),
+    ("R -3 m:R", ("R -3 m", "r", False)),
+    ("F d -3 m:1", ("F d -3 m", "1", False)),
+    ("F d -3 m:2", ("F d -3 m", "2", True)),
+])
+def test_structure_accepts_the_mapped_setting(xhm, expected):
+    from easydiffraction import StructureFactory
+
+    from powderline.gateways.easydiffraction.space_group_table import SPACE_GROUPS
+
+    assert SPACE_GROUPS[xhm] == expected
+    name, code, is_default = expected
+    s = StructureFactory.from_scratch(name="t")
+    s.space_group.name_h_m = name
+    assert (s.space_group.coord_system_code.value == code) is is_default
+    s.space_group.coord_system_code = code
+    assert (s.space_group.name_h_m.value, s.space_group.coord_system_code.value) == (name, code)
diff --git a/tests/test_phase_canary.py b/tests/test_phase_canary.py
index 4dfc7eb..726dc7d 100644
--- a/tests/test_phase_canary.py
+++ b/tests/test_phase_canary.py
@@ -23,6 +23,8 @@
     ("powderline.gateways.gsasii.schema", "GsasiiPhase", RefinableParameter, {"scale": [1.0, False]}),
     ("powderline.gateways.topas.schema", "TopasPhase", BoundedRefinableParameter,
      {"scale": [1e-6, False, None, None]}),
+    ("powderline.gateways.easydiffraction.schema", "EasydiffractionPhase", BoundedRefinableParameter,
+     {"scale": [1e-6, False, None, None]}),
 ]
 
 

From d8db8c5f80acc10acdfcbea5a89d3f4c5c920630 Mon Sep 17 00:00:00 2001
From: acorrao <95718914+AdamCorrao@users.noreply.github.com>
Date: Fri, 9 Oct 2026 19:36:03 -0400
Subject: [PATCH 03/20] feat(easydiffraction): native builder and run for
 easydiffraction.rietveld (re/06)

native_builder: builds the easydiffraction project from the validated
model (A39). The window's weighted points (fit_limits_on_data) go in as a
CIF data loop at full precision (A158; the ASCII reader rounds 2theta to 4
decimals, EB-72). Calculator, then peak type, then profile (EB-76); every
instrument slot from the model; exact model coordinates. One free parameter
per refined tie group, the member easydiffraction leaves free (an error if
its constraints disagree with core's); stated bounds become fit_min/fit_max,
a null side keeps the physical limit (A157 B4). After the build:
easydiffraction's multiplicity and coordinates must equal core's (EB-47),
and with CrysPy an atom on a special position with a free coordinate must be
written in the pattern of easydiffraction's template, since CrysPy computes
wrong structure factors for other images (EB-77; the error names the
equivalent position).

native_run: lmfit with the recipe's stopping criteria, or a calculation
when nothing is refined; strict reading (non-finite = divergence, A130,
A154); core fitstats over the handed points (Rwp equals easydiffraction's);
P = easydiffraction's n_free_parameters (lmfit's varied count); y_bkg =
the engine's background; the shared report writers; warnings for not
varied, at limit, phase contributes nothing, not converged, and no
reflection list with CrysFML (EB-79).

Schema: a space-group setting must be one the chosen calculator computes
correctly (EB-80, proposed A163): committed space_group_support.py, written
by scripts/verify_easydiffraction_settings.py (computed for all 531
settings: CrysPy 437, CrysFML 227); a test re-verifies a sample.

The gateway routes easydiffraction.* runs to the native path. Tests: 46
builder/run tests and golden comparisons (tests/data/easydiffraction/
native/golden, written by the devkit's probes/re06/make_goldens.py); they
run where easydiffraction 0.21.1 is installed.

Assisted-by: claude-code:claude-opus-5-5
Assisted-by: claude-code:claude-sonnet-5-5
---
 scripts/verify_easydiffraction_settings.py    | 211 +++++
 .../gateways/easydiffraction/gateway.py       |  14 +-
 .../easydiffraction/native_builder.py         | 357 +++++++++
 .../gateways/easydiffraction/native_run.py    | 301 +++++++
 .../gateways/easydiffraction/schema.py        |  29 +-
 .../easydiffraction/space_group_support.py    | 678 ++++++++++++++++
 .../native/golden/lab6_crysfml_tch.json       | 556 +++++++++++++
 .../native/golden/lab6_cryspy_pv.json         | 542 +++++++++++++
 .../native/golden/lab6_slots_simulation.json  | 445 +++++++++++
 tests/test_easydiffraction_native.py          | 738 ++++++++++++++++++
 tests/test_easydiffraction_schema.py          |  36 +
 tests/test_easydiffraction_space_groups.py    |  17 +
 12 files changed, 3921 insertions(+), 3 deletions(-)
 create mode 100644 scripts/verify_easydiffraction_settings.py
 create mode 100644 src/powderline/gateways/easydiffraction/native_builder.py
 create mode 100644 src/powderline/gateways/easydiffraction/native_run.py
 create mode 100644 src/powderline/gateways/easydiffraction/space_group_support.py
 create mode 100644 tests/data/easydiffraction/native/golden/lab6_crysfml_tch.json
 create mode 100644 tests/data/easydiffraction/native/golden/lab6_cryspy_pv.json
 create mode 100644 tests/data/easydiffraction/native/golden/lab6_slots_simulation.json
 create mode 100644 tests/test_easydiffraction_native.py

diff --git a/scripts/verify_easydiffraction_settings.py b/scripts/verify_easydiffraction_settings.py
new file mode 100644
index 0000000..14c85d5
--- /dev/null
+++ b/scripts/verify_easydiffraction_settings.py
@@ -0,0 +1,211 @@
+"""Verify which space-group settings each easydiffraction calculator computes correctly (re/06, EB-42, EB-80).
+
+For every entry of ``space_group_table.SPACE_GROUPS``: one Fe atom at a general
+position (0.137, 0.271, 0.389) in a cell of the setting's crystal system.
+
+- CrysPy: per-reflection F^2 against a reference computed here (the orbit
+  expanded with gemmi's operations of the canonical setting, IT92 form factors,
+  isotropic Debye-Waller), R after a least-squares scale.
+- CrysFML (no reflection list): its calculated pattern against CrysPy's, same
+  pseudo-Voigt profile, R after a least-squares scale; run only where CrysPy
+  passed.
+
+A setting passes with R < ``R_PASS`` (passes are R <= 0.009, failures >= 0.075 for
+easydiffraction 0.21.1; a failure means a misread setting). The result is written to
+``src/powderline/gateways/easydiffraction/space_group_support.py``, which the schema
+uses so that validation needs no easydiffraction. About an hour; ``--jobs N`` runs
+N processes. ``--check XHM ...`` re-verifies only the named settings against the
+committed module (the test does this for a fixed sample).
+
+Usage: pixi run -e easydiff python scripts/verify_easydiffraction_settings.py [--jobs N] [--check XHM ...]
+"""
+
+from __future__ import annotations
+
+import math
+import sys
+import tempfile
+from importlib.metadata import version
+from pathlib import Path
+
+import gemmi
+import numpy as np
+
+ROOT = Path(__file__).parent.parent
+MODULE = ROOT / "src" / "powderline" / "gateways" / "easydiffraction" / "space_group_support.py"
+XYZ = (0.137, 0.271, 0.389)
+U = 0.005
+WAVELENGTH = 0.5
+R_PASS = 0.03
+_CELLS = {"cubic": (5.1, 5.1, 5.1, 90, 90, 90), "tetragonal": (5.1, 5.1, 7.3, 90, 90, 90),
+          "hexagonal": (5.1, 5.1, 7.3, 90, 90, 120), "trigonal": (5.1, 5.1, 7.3, 90, 90, 120),
+          "orthorhombic": (5.1, 6.2, 7.3, 90, 90, 90), "triclinic": (5.1, 6.2, 7.3, 81, 103, 95)}
+
+
+def _unique_axis(sg: gemmi.SpaceGroup) -> str:
+    for op in sg.operations():
+        rot = np.array(op.rot) / op.DEN
+        if np.isclose(np.trace(rot), -1) and np.isclose(np.linalg.det(rot), 1):  # a 2-fold rotation
+            return "abc"[int(np.argmax(np.diag(rot)))]
+    return "b"
+
+
+def cell_for(sg: gemmi.SpaceGroup) -> tuple:
+    system = sg.crystal_system_str()
+    if system == "trigonal" and sg.xhm().endswith(":R"):
+        return (5.6, 5.6, 5.6, 77, 77, 77)
+    if system == "monoclinic":
+        angles = {"a": (103, 90, 90), "b": (90, 103, 90), "c": (90, 90, 103)}[_unique_axis(sg)]
+        return (5.1, 6.2, 7.3, *angles)
+    return _CELLS[system]
+
+
+def reference_f2(sg: gemmi.SpaceGroup, cell: tuple, hkls) -> np.ndarray:
+    pts = []
+    for op in sg.operations():
+        q = np.mod(np.array(op.apply_to_xyz(list(XYZ)), dtype=float), 1.0)
+        if not any(np.allclose(np.mod(q - r + 0.5, 1.0) - 0.5, 0, atol=1e-9) for r in pts):
+            pts.append(q)
+    uc = gemmi.UnitCell(*cell)
+    out = []
+    for hkl in hkls:
+        s2 = 1.0 / (4 * uc.calculate_d(list(hkl)) ** 2)
+        f = gemmi.Element("Fe").it92.calculate_sf(s2) * math.exp(-8 * math.pi ** 2 * U * s2)
+        phases = [2 * math.pi * float(np.dot(hkl, r)) for r in pts]
+        out.append(abs(sum(f * complex(math.cos(a), math.sin(a)) for a in phases)) ** 2)
+    return np.array(out)
+
+
+def _experiment(name: str, code: str, cell: tuple, calculator: str, data_path: Path):
+    from easydiffraction import ExperimentFactory, Project, StructureFactory
+
+    s = StructureFactory.from_scratch(name="t")
+    s.space_group.name_h_m = name
+    if code:
+        s.space_group.coord_system_code = code
+    for k, v in zip(("length_a", "length_b", "length_c", "angle_alpha", "angle_beta", "angle_gamma"), cell):
+        setattr(s.cell, k, v)
+    s.atom_sites.create(id="Fe1", type_symbol="Fe", fract_x=XYZ[0], fract_y=XYZ[1], fract_z=XYZ[2], occupancy=1.0)
+    s.atom_sites["Fe1"].adp_type = "Uiso"
+    s.atom_sites["Fe1"].adp_iso = U
+    e = ExperimentFactory.from_data_path(name="e", data_path=str(data_path), sample_form="powder",
+                                         beam_mode="constant wavelength", radiation_probe="xray",
+                                         scattering_type="bragg")
+    e.calculator.type = calculator
+    e.peak.type = "cwl-pseudo-voigt"
+    e.peak.broad_gauss_u, e.peak.broad_gauss_v, e.peak.broad_gauss_w = 0.0, 0.0, 0.002
+    e.peak.broad_lorentz_x, e.peak.broad_lorentz_y = 0.0, 0.01
+    e.instrument.setup_wavelength = WAVELENGTH
+    e.linked_structures.create(structure_id="t", scale=1.0)
+    p = Project()
+    p.structures.add(s)
+    p.experiments.add(e)
+    p.analysis.calculate()
+    return e
+
+
+def _ls_r(a: np.ndarray, b: np.ndarray) -> float:
+    s = float(np.dot(a, b) / np.dot(b, b))
+    return float(np.sum(np.abs(a - s * b)) / np.sum(np.abs(s * b)))
+
+
+def verify(xhm: str, entry: tuple, data_path: Path) -> tuple[bool, bool, str]:
+    """``(cryspy_ok, crysfml_ok, note)`` for one setting."""
+    name, code, _default = entry
+    sg = gemmi.find_spacegroup_by_name(xhm)
+    cell = cell_for(sg)
+    try:
+        ec = _experiment(name, code, cell, "cryspy", data_path)
+        r = ec.refln
+        hkl = [(int(h), int(k), int(l)) for h, k, l in zip(r.index_h, r.index_k, r.index_l)]
+        fc = np.array(r.f_squared_calc, dtype=float)
+        fr = reference_f2(sg, cell, hkl)
+        keep = fr > 1e-6 * fr.max()
+        r_cryspy = _ls_r(fc[keep], fr[keep])
+        if r_cryspy >= R_PASS:
+            return False, False, f"cryspy R={r_cryspy:.3f}"
+        arrays = ec.data.fit_data_arrays()
+        y_cryspy = np.asarray(arrays["calc"]) - np.asarray(arrays["bkg"])
+        ef = _experiment(name, code, cell, "crysfml", data_path)
+        arrays = ef.data.fit_data_arrays()
+        r_crysfml = _ls_r(np.asarray(arrays["calc"]) - np.asarray(arrays["bkg"]), y_cryspy)
+        return True, r_crysfml < R_PASS, f"cryspy R={r_cryspy:.3f}, crysfml R={r_crysfml:.3f}"
+    except Exception as exc:  # noqa: BLE001  an engine crash means the setting is unusable
+        return False, False, f"{type(exc).__name__}: {str(exc)[:80]}"
+
+
+def _grid(directory: Path) -> Path:
+    path = directory / "grid.xye"
+    with path.open("w", encoding="utf-8", newline="\n") as f:
+        for x in np.arange(5.0, 30.0, 0.005):
+            f.write(f"{x:.4f} 1.0 1.0\n")
+    return path
+
+
+def _verify_chunk(items: list) -> list:
+    from easydiffraction.utils.logging import Logger
+
+    Logger.configure(reaction=Logger.Reaction.RAISE)
+    with tempfile.TemporaryDirectory() as tmp:
+        data = _grid(Path(tmp))
+        return [(xhm, *verify(xhm, entry, data)) for xhm, entry in items]
+
+
+def render(results: list) -> str:
+    cryspy = [xhm for xhm, ok, _f, _n in results if ok]
+    crysfml = [xhm for xhm, _c, ok, _n in results if ok]
+    lines = [
+        '"""Space-group settings each easydiffraction calculator computes correctly (generated; do not edit).',
+        "",
+        "Generated by ``scripts/verify_easydiffraction_settings.py`` from easydiffraction",
+        f"{version('easydiffraction')} by computation (EB-42, EB-80): a setting is listed when the calculator's",
+        "structure factors (CrysPy) or pattern (CrysFML, against CrysPy's) for a general-position atom match a",
+        f"reference within R < {R_PASS}. CrysFML is handed only the short symbol, so it misreads most non-default",
+        "settings; easydiffraction's cell constraints assume b-unique monoclinic cells; some settings crash.",
+        '"""',
+        "",
+        f"CRYSPY_SETTINGS: frozenset[str] = frozenset({{  # {len(cryspy)} of {len(results)}",
+        *[f"    {x!r}," for x in cryspy],
+        "})",
+        "",
+        f"CRYSFML_SETTINGS: frozenset[str] = frozenset({{  # {len(crysfml)} of {len(results)}",
+        *[f"    {x!r}," for x in crysfml],
+        "})",
+        "",
+    ]
+    return "\n".join(lines)
+
+
+def main() -> int:
+    from powderline.gateways.easydiffraction.space_group_table import SPACE_GROUPS
+
+    args = sys.argv[1:]
+    if "--check" in args:
+        names = args[args.index("--check") + 1:]
+        from powderline.gateways.easydiffraction import space_group_support as support
+
+        bad = []
+        for xhm, ok_cryspy, ok_crysfml, note in _verify_chunk([(x, SPACE_GROUPS[x]) for x in names]):
+            if (ok_cryspy, ok_crysfml) != (xhm in support.CRYSPY_SETTINGS, xhm in support.CRYSFML_SETTINGS):
+                bad.append(f"{xhm}: computed cryspy={ok_cryspy} crysfml={ok_crysfml} ({note}); module disagrees")
+        print("\n".join(bad) or "ok")
+        return 1 if bad else 0
+    jobs = int(args[args.index("--jobs") + 1]) if "--jobs" in args else 1
+    items = list(SPACE_GROUPS.items())
+    if jobs > 1:
+        from concurrent.futures import ProcessPoolExecutor
+
+        chunks = [items[i::jobs] for i in range(jobs)]
+        with ProcessPoolExecutor(jobs) as pool:
+            parts = list(pool.map(_verify_chunk, chunks))
+        done = {xhm: row for part in parts for xhm, *row in part}
+        results = [(xhm, *done[xhm]) for xhm, _ in items]
+    else:
+        results = _verify_chunk(items)
+    MODULE.write_text(render(results), encoding="utf-8", newline="\n")
+    print(f"wrote {MODULE}")
+    return 0
+
+
+if __name__ == "__main__":
+    sys.exit(main())
diff --git a/src/powderline/gateways/easydiffraction/gateway.py b/src/powderline/gateways/easydiffraction/gateway.py
index 8914ad2..03abba2 100644
--- a/src/powderline/gateways/easydiffraction/gateway.py
+++ b/src/powderline/gateways/easydiffraction/gateway.py
@@ -6,8 +6,9 @@
   ``GSASII_*`` recipe builds the ``RecipeModel`` then runs the policy pre-flight,
   exactly the check ``validate_only`` runs today (raises
   ``EasyDiffractionTranslationError``), until re/07. No easydiffraction import.
-- **Runtime layer** — ``run``: a thin wrapper over
-  ``powderline.gateways.easydiffraction.engine.run_easydiffraction_recipe`` (behavior unchanged).
+- **Runtime layer** — ``run``: a native recipe runs through
+  :func:`.native_run.run_native`; a 0.26.0 recipe through
+  ``powderline.gateways.easydiffraction.engine.run_easydiffraction_recipe`` (unchanged until re/07).
   On a real run it first reads the installed easydiffraction version: missing ⇒
   ``EngineNotAvailableError``; outside ``ENGINE_VERSION_SPEC`` ⇒
   ``EngineVersionError``.
@@ -69,6 +70,15 @@ def run(recipe, output_dir, *, verbose: bool = False, validate_only: bool = Fals
     ``allow_unsupported_engine_version`` is the test-only bypass of the engine
     version check (A53); the check is skipped for ``validate_only``.
     """
+    if schema.is_native_recipe(recipe):
+        from powderline.gateways.easydiffraction import native_run
+
+        model = schema.validate_recipe(recipe)  # the model validated from the user's recipe (A115)
+        if validate_only:
+            return native_run.run_native_validate(model)
+        check_engine_version(gateway=NAME, engine="easydiffraction", installed=installed_engine_version(),
+                             spec=ENGINE_VERSION_SPEC, allow_unsupported=allow_unsupported_engine_version)
+        return native_run.run_native(model, output_dir)
     if not validate_only:
         check_engine_version(gateway=NAME, engine="easydiffraction",
                              installed=installed_engine_version(), spec=ENGINE_VERSION_SPEC,
diff --git a/src/powderline/gateways/easydiffraction/native_builder.py b/src/powderline/gateways/easydiffraction/native_builder.py
new file mode 100644
index 0000000..fdf02e6
--- /dev/null
+++ b/src/powderline/gateways/easydiffraction/native_builder.py
@@ -0,0 +1,357 @@
+"""easydiffraction gateway — build an easydiffraction project from a validated ``easydiffraction.rietveld`` model.
+
+The builder consumes the validated model (A39): every value it sets is the
+model's, so special-position coordinates and tied values are exact (A120,
+A121) and easydiffraction's Wyckoff detection (1e-3 tolerance, EB-47, EB-74)
+never moves one.
+
+- **Data** (A149, A154, A158): the weighted points within core's
+  ``fit_limits_on_data``, handed over as a CIF data loop at full precision
+  (easydiffraction's ASCII reader rounds 2theta to 4 decimals, EB-72).
+- **Order**: calculator, then peak type, then the profile values (switching
+  either resets the profile, EB-76).
+- **Free parameters**: one easydiffraction parameter per refined symmetry tie
+  group (A94), the member easydiffraction leaves free; its bounds are the
+  recipe's (F4 keeps the group consistent). A stated bound becomes
+  ``fit_min``/``fit_max``; a ``null`` side keeps easydiffraction's physical
+  limit, which the minimizer applies (A157 B4, EB-71). Fixed parameters are
+  never freed (F2).
+- **Checks after the build** (errors, never substitutions): easydiffraction's
+  multiplicity of every atom equals core's and no coordinate moved (EB-47);
+  with CrysPy, an atom on a special position with a free coordinate is
+  written in the pattern of easydiffraction's template for its site, since
+  CrysPy computes wrong structure factors for the other images (EB-77).
+
+Runtime layer: imports easydiffraction.
+"""
+
+from __future__ import annotations
+
+import re
+from dataclasses import dataclass, field
+from typing import Optional
+
+import numpy as np
+
+from powderline.exceptions import EngineExecutionError
+from powderline.gateways.easydiffraction.schema import PHYSICAL_LIMITS, easydiffraction_space_group
+from powderline.schema_core import BoundedRefinableParameter
+from powderline.symmetry import cell_tie_groups, coupling_groups, orbit
+
+EXPERIMENT_NAME = "powderline"
+_CELL = {"a": "length_a", "b": "length_b", "c": "length_c",
+         "alpha": "angle_alpha", "beta": "angle_beta", "gamma": "angle_gamma"}
+_XYZ = {"x": "fract_x", "y": "fract_y", "z": "fract_z"}
+_UIJ = {"U11": "adp_11", "U22": "adp_22", "U33": "adp_33", "U12": "adp_12", "U13": "adp_13", "U23": "adp_23"}
+
+
+@dataclass
+class FreeParameter:
+    """One parameter handed to lmfit, and where it comes from in the recipe."""
+
+    parameter: object
+    name: str
+    path: str
+    descriptive: str
+    category: str
+    phase: Optional[str] = None
+    atom: Optional[str] = None
+    #: (min, max) acting in the fit and who set each side: "stated", "physical" or None.
+    limits: tuple = (None, None)
+    limit_source: tuple = (None, None)
+    #: The recipe members this parameter stands for (a tie group), each with its relation k, c.
+    members: tuple = ()
+
+
+@dataclass
+class Build:
+    project: object
+    experiment: object
+    structures: dict
+    free: list = field(default_factory=list)
+    mask: np.ndarray = None
+    tth: np.ndarray = None
+
+
+def structure_name(phase: str) -> str:
+    """easydiffraction datablock name: the phase name lowercased (unique by A112; uppercase is refused, EB-45)."""
+    return phase.lower()
+
+
+def data_cif(tth: np.ndarray, yobs: np.ndarray, sigma: np.ndarray) -> str:
+    """An experiment CIF holding only the experiment type and the data, numbers at full precision (EB-72)."""
+    lines = ["data_" + EXPERIMENT_NAME, "_experiment_type.sample_form powder",
+             '_experiment_type.beam_mode "constant wavelength"', "_experiment_type.radiation_probe xray",
+             "_experiment_type.scattering_type bragg", "", "loop_", "_data.two_theta", "_data.intensity_meas",
+             "_data.intensity_meas_su"]
+    lines += [f"{float(x)!r} {float(y)!r} {float(s)!r}" for x, y, s in zip(tth, yobs, sigma)]
+    return "\n".join(lines) + "\n"
+
+
+def _bounds(p: BoundedRefinableParameter, physical: tuple) -> tuple[tuple, tuple]:
+    """The limits acting in the fit: stated bounds, else easydiffraction's physical limit (A157 B4)."""
+    limits, source = [], []
+    for stated, phys in zip((p.min, p.max), physical):
+        if stated is not None:
+            limits.append(stated)
+            source.append("stated")
+        elif phys is not None:
+            limits.append(phys)
+            source.append("physical")
+        else:
+            limits.append(None)
+            source.append(None)
+    return tuple(limits), tuple(source)
+
+
+def _free(build: Build, param, p: BoundedRefinableParameter, *, name: str, path: str, descriptive: str,
+          category: str, physical: tuple = (None, None), phase=None, atom=None, members=()) -> None:
+    param.free = True
+    if p.min is not None:
+        param.fit_min = p.min
+    if p.max is not None:
+        param.fit_max = p.max
+    limits, source = _bounds(p, physical)
+    build.free.append(FreeParameter(param, name, path, descriptive, category, phase, atom, limits, source,
+                                    members or ((name, 1, 0),)))
+
+
+def _set(obj, name: str, value) -> None:
+    setattr(obj, name, value)
+
+
+def build_project(model) -> Build:
+    """The easydiffraction project for a validated ``easydiffraction.rietveld`` model (see the module docstring)."""
+    from easydiffraction import ExperimentFactory, Project, StructureFactory
+    from easydiffraction.utils.logging import Logger
+
+    Logger.configure(reaction=Logger.Reaction.RAISE)  # a refused value never becomes a silent default (EB-48)
+    p = model.payload
+    rc = p.refinement_controls
+
+    mask = p.window_mask()
+    tth = np.asarray(p.xrd_data.tth, dtype=float)
+    yobs = np.asarray(p.xrd_data.Itth, dtype=float)
+    w = np.asarray(p.xrd_data.Itth_weights, dtype=float)
+    expt = ExperimentFactory.from_cif_str(data_cif(tth[mask], yobs[mask], 1.0 / np.sqrt(w[mask])))
+    build = Build(project=None, experiment=expt, structures={}, mask=mask, tth=tth)
+
+    # calculator, then peak type, then the profile (EB-76)
+    expt.calculator.type = rc.calculator
+    profile = p.instrument.broadening
+    expt.peak.type = profile.peak_type
+    if profile.cutoff_fwhm is not None:
+        expt.peak.cutoff_fwhm = profile.cutoff_fwhm
+    for name in type(profile.parameters).model_fields:
+        _set(expt.peak, name, getattr(profile.parameters, name).value)
+
+    inst = p.instrument
+    radiation = inst.radiation
+    expt.instrument.setup_wavelength = radiation.setup_wavelength.value
+    if radiation.setup_wavelength_2 is not None:
+        expt.instrument.setup_wavelength_2 = radiation.setup_wavelength_2
+        expt.instrument.setup_wavelength_2_to_1_ratio = radiation.setup_wavelength_2_to_1_ratio
+    if inst.polarization is not None:
+        expt.instrument.setup_polarization_coefficient = inst.polarization.setup_polarization_coefficient
+        expt.instrument.setup_monochromator_twotheta = inst.polarization.setup_monochromator_twotheta
+    corrections = inst.corrections
+    for name in ("calib_twotheta_offset", "calib_sample_displacement", "calib_sample_transparency"):
+        if getattr(corrections, name) is not None:
+            _set(expt.instrument, name, getattr(corrections, name).value)
+    if inst.absorption is not None:
+        expt.absorption.type = inst.absorption.type
+        expt.absorption.mu_r = inst.absorption.mu_r.value
+
+    if p.background is not None:
+        cheb = p.background.chebyshev
+        expt.background.type = "chebyshev"
+        for k, c in enumerate(cheb.coefficients):
+            expt.background.create(id=str(k), order=k, coef=c)
+
+    for name, phase in p.phases.items():
+        s = StructureFactory.from_scratch(name=structure_name(name))
+        sg_name, code = easydiffraction_space_group(phase.space_group)
+        s.space_group.name_h_m = sg_name
+        if code:
+            s.space_group.coord_system_code = code
+        for member, attr in _CELL.items():
+            _set(s.cell, attr, getattr(phase.unit_cell, member).value)
+        for label, atom in phase.atoms.items():
+            s.atom_sites.create(id=label, type_symbol=atom.element, fract_x=atom.x.value, fract_y=atom.y.value,
+                                fract_z=atom.z.value, occupancy=atom.occupancy.value)
+            site = s.atom_sites[label]
+            if atom.ADP == "Uiso":
+                site.adp_type = "Uiso"
+                site.adp_iso = atom.Uiso.value
+            else:
+                site.adp_type = "Uani"
+                aniso = s.atom_site_aniso[label]
+                for key, attr in _UIJ.items():
+                    _set(aniso, attr, getattr(atom.Uaniso, key).value)
+        expt.linked_structures.create(structure_id=structure_name(name), scale=phase.scale.value)
+        build.structures[name] = s
+
+    project = Project()
+    for s in build.structures.values():
+        project.structures.add(s)
+    project.experiments.add(expt)
+    build.project = project
+    for s in build.structures.values():
+        s._update_categories()  # Wyckoff detection and symmetry constraints, as at the first calculation
+    check_sites(model, build)
+    _free_parameters(model, build)
+    return build
+
+
+def _free_parameters(model, build: Build) -> None:
+    p = model.payload
+    expt = build.experiment
+    inst = p.instrument
+    pre = "payload.instrument"
+    if inst.radiation.setup_wavelength.refine_flag:
+        _free(build, expt.instrument.setup_wavelength, inst.radiation.setup_wavelength, name="setup_wavelength",
+              path=f"{pre}.radiation.setup_wavelength", descriptive="wavelength", category="instrument",
+              physical=PHYSICAL_LIMITS["nonnegative"])
+    for name in ("calib_twotheta_offset", "calib_sample_displacement", "calib_sample_transparency"):
+        q = getattr(inst.corrections, name)
+        if q is not None and q.refine_flag:
+            _free(build, getattr(expt.instrument, name), q, name=name, path=f"{pre}.corrections.{name}",
+                  descriptive=name, category="corrections")
+    if inst.absorption is not None and inst.absorption.mu_r.refine_flag:
+        _free(build, expt.absorption.mu_r, inst.absorption.mu_r, name="mu_r", path=f"{pre}.absorption.mu_r",
+              descriptive="absorption mu R", category="corrections", physical=PHYSICAL_LIMITS["nonnegative"])
+    parameters = inst.broadening.parameters
+    for name in type(parameters).model_fields:
+        q = getattr(parameters, name)
+        if q.refine_flag:
+            _free(build, getattr(expt.peak, name), q, name=name, path=f"{pre}.broadening.parameters.{name}",
+                  descriptive=name, category="instrument_broadening")
+    if p.background is not None and p.background.chebyshev.refine_flag:
+        for k, term in enumerate(expt.background):
+            term.coef.free = True
+            build.free.append(FreeParameter(term.coef, f"background_coefficient_{k}", "payload.background.chebyshev",
+                                            f"Chebyshev coefficient {k}", "background", members=((str(k), 1, 0),)))
+
+    for name, phase in p.phases.items():
+        s = build.structures[name]
+        ppath = f"payload.phases.{name}"
+        if phase.scale.refine_flag:
+            _free(build, expt.linked_structures[structure_name(name)].scale, phase.scale, name=f"{name}_scale",
+                  path=f"{ppath}.scale", descriptive=f"{name} scale", category="scale", phase=name,
+                  physical=PHYSICAL_LIMITS["nonnegative"])
+        for group in cell_tie_groups(phase.space_group).groups:
+            _free_group(build, s.cell, _CELL, phase.unit_cell, group, path=f"{ppath}.unit_cell", phase=name,
+                        category="unit_cell",
+                        physical=PHYSICAL_LIMITS["cell_length" if group.members[0] in "abc" else "cell_angle"])
+        for label, atom in phase.atoms.items():
+            site = s.atom_sites[label]
+            apath = f"{ppath}.atoms.{label}"
+            ties = coupling_groups(phase.space_group, (atom.x.value, atom.y.value, atom.z.value))
+            for group in ties.xyz.groups:
+                _free_group(build, site, _XYZ, atom, group, path=apath, phase=name, atom=label, category="atom_xyz")
+            if atom.occupancy.refine_flag:
+                _free(build, site.occupancy, atom.occupancy, name=f"{name}_{label}_occupancy",
+                      path=f"{apath}.occupancy", descriptive=f"{label} occupancy", category="atom_occupancy",
+                      phase=name, atom=label, physical=PHYSICAL_LIMITS["occupancy"])
+            if atom.Uiso is not None and atom.Uiso.refine_flag:
+                _free(build, site.adp_iso, atom.Uiso, name=f"{name}_{label}_Uiso", path=f"{apath}.Uiso",
+                      descriptive=f"{label} Uiso", category="atom_adp", phase=name, atom=label,
+                      physical=PHYSICAL_LIMITS["adp"])
+            if atom.Uaniso is not None:
+                for group in ties.uij.groups:
+                    physical = PHYSICAL_LIMITS["adp"] if group.members[0] in ("U11", "U22", "U33") else (None, None)
+                    _free_group(build, s.atom_site_aniso[label], _UIJ, atom.Uaniso, group, path=f"{apath}.Uaniso",
+                                phase=name, atom=label, category="atom_adp", physical=physical)
+
+
+def _free_group(build: Build, holder, attrs: dict, recipe, group, *, path: str, phase: str, category: str,
+                atom: Optional[str] = None, physical: tuple = (None, None)) -> None:
+    """Free one tie group: the member easydiffraction leaves free (its constraints tie the others, EB-47)."""
+    members = group.members
+    if not getattr(recipe, members[0]).refine_flag:  # F1: the whole group shares the flag
+        return
+    unconstrained = [m for m in members if not getattr(holder, attrs[m]).symmetry_constrained]
+    if len(unconstrained) != 1:
+        where = f"{path} ({', '.join(members)})"
+        raise EngineExecutionError(
+            f"easydiffraction does not tie {where} as core does: it leaves {unconstrained or 'none'} free where "
+            "core has one parameter (EB-47); the refinement would not be the recipe's")
+    m = unconstrained[0]
+    owner = f"{atom} " if atom else ""
+    _free(build, getattr(holder, attrs[m]), getattr(recipe, m), name=f"{phase}_{atom + '_' if atom else ''}{m}",
+          path=f"{path}.{m}", descriptive=f"{phase} {owner}{m}", category=category, phase=phase, atom=atom,
+          physical=physical if m in ("a", "b", "c", "alpha", "beta", "gamma", "U11", "U22", "U33") else (None, None),
+          members=tuple((name, k, c) for name, k, c in zip(members, group.coefficients, group.offsets)))
+
+
+# --- checks after the build ---------------------------------------------------------------
+
+
+def _template_exprs(template: str) -> list[str]:
+    """``"(2x,x,-z+1/2)"`` -> ``["2*x", "x", "-z+1/2"]`` (implicit products made explicit)."""
+    return [re.sub(r"(\d)([xyz])", r"\1*\2", e.strip()) for e in template.strip("()").split(",")]
+
+
+def _matches_template(template: str, xyz: tuple) -> bool:
+    """True when ``xyz`` has the pattern of easydiffraction's template, e.g. ``(x,1/2,1/2)`` (any x)."""
+    exprs = _template_exprs(template)
+    values: dict = {}
+    for expr, v in zip(exprs, xyz):
+        if expr in ("x", "y", "z"):
+            if expr in values and abs(((values[expr] - v) + 0.5) % 1.0 - 0.5) > 1e-9:
+                return False
+            values.setdefault(expr, v)
+    for expr, v in zip(exprs, xyz):
+        try:
+            want = float(eval(expr, {"__builtins__": {}}, values))  # template arithmetic: x, -x, 2x, x+1/2, 1/4
+        except NameError:
+            return False
+        if abs(((want - v) + 0.5) % 1.0 - 0.5) > 1e-9:
+            return False
+    return True
+
+
+def site_problems(model, build: Build) -> list[str]:
+    """Atoms easydiffraction reads differently from core (EB-47), or CrysPy computes wrongly (EB-77)."""
+    import easydiffraction.crystallography.crystallography as ecr
+
+    problems = []
+    cryspy = model.payload.refinement_controls.calculator == "cryspy"
+    for name, phase in model.payload.phases.items():
+        s = build.structures[name]
+        sg_name, code = easydiffraction_space_group(phase.space_group)
+        table = ecr.space_group_wyckoff_table(sg_name, code or None) or {}
+        for label, atom in phase.atoms.items():
+            site = s.atom_sites[label]
+            stated = (atom.x.value, atom.y.value, atom.z.value)
+            held = (site.fract_x.value, site.fract_y.value, site.fract_z.value)
+            where = f"payload.phases.{name}.atoms.{label}"
+            core_mult = phase.site(label).multiplicity
+            if site.multiplicity.value != core_mult or held != stated:
+                problems.append(f"{where}: easydiffraction reads the position {stated} as Wyckoff "
+                                f"{site.wyckoff_letter.value!r} with multiplicity {site.multiplicity.value} at "
+                                f"{held}; core has multiplicity {core_mult} (EB-47)")
+                continue
+            entry = table.get(site.wyckoff_letter.value)
+            free_coordinate = entry is not None and any(c in entry["coords_xyz"][0] for c in "xyz")
+            if not (cryspy and free_coordinate and core_mult < len(orbit(phase.space_group, (0.1371, 0.2713, 0.3893)))):
+                continue
+            template = entry["coords_xyz"][0]
+            if _matches_template(template, stated):
+                continue
+            suggestion = next((pos for pos in orbit(phase.space_group, stated) if _matches_template(template, pos)),
+                              None)
+            hint = ("" if suggestion is None else
+                    f"; state the equivalent position ({', '.join(f'{v:.10g}' for v in suggestion)}) instead"
+                    + ("; transform its Uaniso by the same symmetry operation (U' = R U R^T)"
+                       if atom.Uaniso is not None else ""))
+            problems.append(f"{where}: CrysPy computes wrong structure factors for this image of Wyckoff "
+                            f"{site.wyckoff_letter.value} {stated}: write it in the pattern {template} (EB-77){hint}")
+    return problems
+
+
+def check_sites(model, build: Build) -> None:
+    problems = site_problems(model, build)
+    if problems:
+        raise EngineExecutionError("easydiffraction cannot use these atom positions as stated:\n"
+                                   + "\n".join(f"  - {p}" for p in problems))
diff --git a/src/powderline/gateways/easydiffraction/native_run.py b/src/powderline/gateways/easydiffraction/native_run.py
new file mode 100644
index 0000000..d97adcd
--- /dev/null
+++ b/src/powderline/gateways/easydiffraction/native_run.py
@@ -0,0 +1,301 @@
+"""easydiffraction gateway — run a native ``easydiffraction.rietveld`` recipe (re/06).
+
+Builds the project (:mod:`.native_builder`), then either calculates the pattern
+(no refine flag set: a simulation) or fits with lmfit's Levenberg-Marquardt
+using the recipe's stopping criteria (A162), and returns the standard result
+dict with the shared report files (``refined_parameters.csv``,
+``<phase>_unit_cell_report.csv``, ``fit_profile.txt``,
+``<phase>_peak_list_report.csv``).
+
+- **Statistics** (A23, A125, A131): ``rwp``, ``r_exp``, ``gof``, ``chi2_red``
+  from core ``fitstats`` over the window's weighted points (exactly the
+  points handed to the engine, A149, A158), with ``P`` = lmfit's number of
+  varied parameters (easydiffraction's ``n_free_parameters``: the parameters
+  handed to lmfit, which varies every one of them; A41). easydiffraction's own
+  values go under ``engine_details``; an undefined statistic is ``None``.
+- **Strict reading** (A130, A154): a non-finite calculated point, background
+  point or refined value is the divergence error; an undetermined ESD is
+  left empty.
+- **Background column** (A152's principle): easydiffraction's own
+  ``intensity_bkg`` on the fitted points.
+- **Reflection lists**: CrysPy's per phase; CrysFML provides none, and the
+  result says so (EB-79).
+- **Warnings**: the recipe's (core ``collect_warnings``), and
+  ``easydiffraction_parameters_not_varied`` (A128),
+  ``easydiffraction_parameter_at_limit`` (A157 B4: PowderLine's own check
+  against the limits acting in the fit), ``easydiffraction_phase_contributes_nothing``
+  (A157 B7), ``easydiffraction_fit_not_converged`` (lmfit stopped without
+  success), ``easydiffraction_reflections_not_available`` (CrysFML).
+
+Runtime layer: imports easydiffraction.
+"""
+
+from __future__ import annotations
+
+import math
+import time
+import uuid
+from importlib.metadata import version
+from pathlib import Path
+
+import gemmi
+import numpy as np
+import pandas as pd
+
+from powderline import reports
+from powderline.exceptions import EngineExecutionError, StructuredWarning
+from powderline.fitstats import compute_fit_statistics
+from powderline.gateways.easydiffraction.native_builder import Build, build_project, structure_name
+from powderline.schema_core import collect_warnings, parameters_requested
+from powderline.symmetry import cell_tie_groups
+
+#: A refined value within this relative distance of a limit acting in the fit "ended at the limit".
+LIMIT_HIT_RTOL = 1e-6
+PEAK_LIST_COLUMNS = ("h", "k", "l", "d_spacing", "2theta", "F_calc_squared", "phase")
+
+
+def _diverged(what: str) -> EngineExecutionError:
+    return EngineExecutionError(f"the refinement diverged: easydiffraction returned a non-finite value ({what})")
+
+
+def _float(v) -> float | None:
+    return None if v is None else float(v)
+
+
+def run_native(model, output_dir, *, validated_warnings: list | None = None) -> dict:
+    """Run a validated ``easydiffraction.rietveld`` model; write the reports into ``output_dir``."""
+    out = Path(output_dir)
+    out.mkdir(parents=True, exist_ok=True)
+    warnings = list(validated_warnings if validated_warnings is not None else collect_warnings(model))
+    t0 = time.time()
+    build = build_project(model)
+    p = model.payload
+    simulation = p.simulation_mode()
+    analysis = build.project.analysis
+    fit_info = {}
+    if simulation:
+        analysis.calculate()
+    else:
+        rc = p.refinement_controls
+        analysis.minimizer.type = rc.minimizer
+        analysis.minimizer.max_iterations = rc.max_iterations
+        analysis.minimizer.chi_square_change_tolerance = rc.chi_square_change_tolerance
+        analysis.minimizer.parameter_change_tolerance = rc.parameter_change_tolerance
+        analysis.minimizer.gradient_tolerance = rc.gradient_tolerance
+        analysis.fit()
+        results = analysis.fit_results
+        fit_info = {"success": bool(results.success), "message": str(results.message),
+                    "iterations": results.iterations}
+        if not results.success:
+            warnings.append(StructuredWarning(
+                code="easydiffraction_fit_not_converged",
+                message=f"lmfit stopped without converging: {results.message}",
+                field_path="payload.refinement_controls"))
+    return build_result(model, build, out, warnings, elapsed=time.time() - t0, fit_info=fit_info)
+
+
+def build_result(model, build: Build, out: Path, warnings: list, *, elapsed: float, fit_info: dict) -> dict:
+    """The result dict from a calculated or fitted project."""
+    p = model.payload
+    simulation = p.simulation_mode()
+    expt = build.experiment
+    arrays = {k: np.asarray(v, dtype=float) for k, v in expt.data.fit_data_arrays().items()}
+    for key, what in (("calc", "the calculated pattern"), ("bkg", "the background")):
+        if not np.isfinite(arrays[key]).all():
+            raise _diverged(what)
+    for fp in build.free:
+        if not math.isfinite(fp.parameter.value):
+            raise _diverged(fp.path)
+    x_window = build.tth[build.mask]
+    if not np.array_equal(arrays["x"], x_window):
+        raise EngineExecutionError("easydiffraction returned a pattern on other 2theta points than it was given")
+
+    tth = build.tth
+    yobs = np.asarray(p.xrd_data.Itth, dtype=float)
+    w = np.asarray(p.xrd_data.Itth_weights, dtype=float)
+    ycalc = np.zeros_like(tth)
+    ycalc[build.mask] = arrays["calc"]
+    varied = 0 if simulation else int(build.project.analysis.fit_result.n_free_parameters.value)
+    fs = compute_fit_statistics(yobs, ycalc, w, varied, mask=build.mask)
+    undefined = lambda v: None if v is None or not math.isfinite(v) else float(v)  # noqa: E731
+    requested = parameters_requested(model)
+
+    if varied < requested and not simulation:
+        warnings.append(StructuredWarning(
+            code="easydiffraction_parameters_not_varied",
+            message=(f"the recipe requests {requested} independently refined parameter(s) but lmfit varied {varied}"),
+            field_path=None))
+    warnings += _limit_hits(build)
+    warnings += _empty_phases(model, build)
+
+    refined_rows = _refined_rows(model, build)
+    unit_cells = {name: _cell_rows(model, build, name) for name in p.phases}
+    peak_lists = {}
+    if expt.refln is not None:
+        refln = expt.refln
+        ids = np.asarray(refln.structure_id)
+        for name in p.phases:
+            sel = ids == structure_name(name)
+            peak_lists[name] = [
+                {"h": int(h), "k": int(k), "l": int(l), "d_spacing": float(d), "2theta": float(t),
+                 "F_calc_squared": float(f2), "phase": name}
+                for h, k, l, d, t, f2 in zip(*(np.asarray(getattr(refln, a))[sel] for a in (
+                    "index_h", "index_k", "index_l", "d_spacing", "two_theta", "f_squared_calc")))]
+    else:
+        warnings.append(StructuredWarning(
+            code="easydiffraction_reflections_not_available",
+            message=("the CrysFML calculator reports no reflection list (easydiffraction 0.21.1, EB-79): "
+                     "no peak list reports are written"),
+            field_path="payload.refinement_controls.calculator"))
+
+    wavelength = expt.instrument.setup_wavelength.value
+    profile_rows = []
+    for x, yo, sigma, yc, yb in zip(arrays["x"], arrays["meas"], arrays["meas_su"], arrays["calc"], arrays["bkg"]):
+        s = math.sin(math.radians(x / 2))
+        profile_rows.append({"two_theta": x, "y_obs": yo, "y_weights": 1.0 / sigma ** 2, "y_calc": yc,
+                             "y_diff": yo - yc, "y_bkg": yb, "q_values": 4 * math.pi * s / wavelength,
+                             "d_spacings": wavelength / (2 * s) if s else math.inf})
+
+    reports.write_refined_parameters(out, refined_rows)
+    reports.write_fit_profile(out, profile_rows)
+    for name, rows in unit_cells.items():
+        reports.write_unit_cell_report(out, name, rows)
+    for name, rows in peak_lists.items():
+        reports.write_peak_list_report(out, name, rows, PEAK_LIST_COLUMNS)
+
+    fr = build.project.analysis.fit_result
+    engine = {
+        "engine": "easydiffraction",
+        "engine_version": version("easydiffraction"),
+        "calculator": p.refinement_controls.calculator,
+        "peak_type": p.instrument.broadening.peak_type,
+        "minimizer": None if simulation else p.refinement_controls.minimizer,
+        "rwp": None if simulation else undefined(_percent(fr.prof_wr_factor.value)),
+        "r_exp": None if simulation else undefined(_percent(fr.prof_wr_expected.value)),
+        "reduced_chi_square": None if simulation else undefined(_float(build.project.analysis.fit_results
+                                                                        .reduced_chi_square)),
+        "n_points": fs.n_points,
+        "parameters_requested": requested,
+        "parameters_varied": varied,
+        **({f"fit_{k}": v for k, v in fit_info.items()}),
+    }
+    return {
+        "success": True,
+        "run_id": str(uuid.uuid4()),
+        "rwp": undefined(fs.rwp),
+        "r_exp": undefined(fs.rexp),
+        "gof": undefined(fs.gof),
+        "chi2_red": undefined(fs.chi2_red),
+        "simulation_mode": simulation,
+        "engine_details": engine,
+        "warnings": warnings,
+        "elapsed_time": elapsed,
+        "method": "easydiffraction_simulation" if simulation else "easydiffraction",
+        "output_files": sorted(str(f) for f in out.glob("*") if f.is_file()),
+        "fit_profile": pd.DataFrame(profile_rows, columns=list(reports.FIT_PROFILE_COLUMNS)),
+        "unit_cell_data": {k: pd.DataFrame(v, columns=list(reports.UNIT_CELL_COLUMNS)) for k, v in unit_cells.items()},
+        "peak_list_data": {k: pd.DataFrame(v, columns=list(PEAK_LIST_COLUMNS)) for k, v in peak_lists.items()},
+        "refined_parameters": pd.DataFrame(refined_rows, columns=list(reports.REFINED_PARAMETERS_COLUMNS)),
+        "error": None,
+        "traceback": None,
+    }
+
+
+def _percent(v):
+    return None if v is None else 100.0 * float(v)
+
+
+def _esd(param) -> float | None:
+    e = param.uncertainty
+    return None if e is None or not math.isfinite(e) else float(e)
+
+
+def _limit_hits(build: Build) -> list:
+    found = []
+    for fp in build.free:
+        v = fp.parameter.value
+        for side, lim, source in zip(("min", "max"), fp.limits, fp.limit_source):
+            if lim is None:
+                continue
+            tol = LIMIT_HIT_RTOL * abs(lim) if lim != 0 else 1e-12
+            if abs(v - lim) <= tol:
+                whose = "the recipe's stated bound" if source == "stated" else "easydiffraction's physical limit"
+                found.append(StructuredWarning(
+                    code="easydiffraction_parameter_at_limit",
+                    message=(f"{fp.descriptive} ended at its {side} limit {lim:g} ({whose}): the refinement may "
+                             "have been stopped by the limit"),
+                    field_path=fp.path))
+    return found
+
+
+def _empty_phases(model, build: Build) -> list:
+    """Phases whose calculated pattern is zero everywhere (A157 B7): informative, never an error."""
+    found = []
+    calculator = build.experiment.calculator.calculator
+    for name in model.payload.phases:
+        scale = build.experiment.linked_structures[structure_name(name)].scale.value
+        pattern = np.asarray(calculator.calculate_pattern(build.structures[name], build.experiment), dtype=float)
+        contribution = scale * pattern
+        if not np.isfinite(contribution).all():
+            raise _diverged(f"phase {name!r}'s calculated pattern")
+        if not np.any(contribution):
+            found.append(StructuredWarning(
+                code="easydiffraction_phase_contributes_nothing",
+                message=(f"phase {name!r} contributes nothing to the calculated pattern (its scale is 0, or all "
+                         "its calculated intensities are zero)"),
+                field_path=f"payload.phases.{name}"))
+    return found
+
+
+def _refined_rows(model, build: Build) -> list[dict]:
+    phases = list(model.payload.phases)
+    rows = []
+    for fp in build.free:
+        atoms = list(model.payload.phases[fp.phase].atoms) if fp.phase in phases else []
+        rows.append({
+            "parameter_name": fp.name, "descriptive_name": fp.descriptive, "phase_name": fp.phase or "",
+            "phase_idx": phases.index(fp.phase) if fp.phase in phases else None,
+            "atom_name": fp.atom or "", "atom_idx": atoms.index(fp.atom) if fp.atom in atoms else None,
+            "value": float(fp.parameter.value), "esd": _esd(fp.parameter), "category": fp.category,
+        })
+    return rows
+
+
+def _cell_rows(model, build: Build, name: str) -> list[dict]:
+    """a..gamma and volume: easydiffraction's values; a tied member takes its group's ESD, a fixed one 0."""
+    from powderline.gateways.easydiffraction.native_builder import _CELL
+
+    phase = model.payload.phases[name]
+    cell = build.structures[name].cell
+    ties = cell_tie_groups(phase.space_group)
+    esd = {}
+    for fp in build.free:
+        if fp.phase == name and fp.category == "unit_cell":
+            for member, k, _c in fp.members:
+                e = _esd(fp.parameter)
+                esd[member] = None if e is None else abs(float(k)) * e
+    rows, values = [], []
+    for member in ("a", "b", "c", "alpha", "beta", "gamma"):
+        v = float(getattr(cell, _CELL[member]).value)
+        values.append(v)
+        rows.append({"parameter": member, "value": v, "esd": esd.get(member, 0.0 if member in ties.fixed
+                                                                    or not getattr(phase.unit_cell, member).refine_flag
+                                                                    else None)})
+    rows.append({"parameter": "volume", "value": gemmi.UnitCell(*values).volume, "esd": None})
+    return rows
+
+
+def validate_only_result(model, validated_warnings: list) -> dict:
+    """The ``validate_only`` summary (the 0.26.0 shape plus native keys)."""
+    p = model.payload
+    return {
+        "success": True, "rwp": None, "elapsed_time": 0.0, "method": "validate_only",
+        "schema_name": model.schema_name, "engine_schema_version": model.engine_schema_version,
+        "phases": len(p.phases), "calculator": p.refinement_controls.calculator,
+        "simulation_mode": p.simulation_mode(), "warnings": validated_warnings,
+    }
+
+
+def run_native_validate(model, warnings_from=None) -> dict:
+    """``validate_only`` for a native recipe."""
+    return validate_only_result(model, collect_warnings(warnings_from if warnings_from is not None else model))
diff --git a/src/powderline/gateways/easydiffraction/schema.py b/src/powderline/gateways/easydiffraction/schema.py
index 43d89b3..970ac99 100644
--- a/src/powderline/gateways/easydiffraction/schema.py
+++ b/src/powderline/gateways/easydiffraction/schema.py
@@ -24,7 +24,9 @@
 
 easydiffraction rules checked here:
 
-- the space group must be a setting easydiffraction has (EB-42);
+- the space group must be a setting easydiffraction has (EB-42) and one the
+  chosen calculator computes correctly (EB-80: established by computation;
+  CrysFML misreads most non-default settings);
 - a value outside easydiffraction's physical limits is refused by the engine
   even when fixed, so it is an error (cell lengths 0..30 A, angles 0..180 deg,
   occupancy 0..1, Uiso and U11/U22/U33 0..10 A^2, wavelength, scale and
@@ -47,6 +49,7 @@
 from pydantic_core import InitErrorDetails, PydanticCustomError
 
 from powderline.compat import check_engine_schema_version
+from powderline.gateways.easydiffraction.space_group_support import CRYSFML_SETTINGS, CRYSPY_SETTINGS
 from powderline.gateways.easydiffraction.space_group_table import SPACE_GROUPS
 from powderline.schema_core import (
     UNIT_ANGSTROM,
@@ -148,6 +151,25 @@ def physical_problems(p: Optional[P], limits: tuple, loc: tuple, what: str) -> l
                    loc, p.model_dump(), what=what, value=p.value, span=span)]
 
 
+#: Settings each calculator computes correctly, by computation (EB-80; ``scripts/verify_easydiffraction_settings.py``).
+CALCULATOR_SETTINGS = {"cryspy": CRYSPY_SETTINGS, "crysfml": CRYSFML_SETTINGS}
+
+
+def calculator_setting_problem(name: str, calculator: str) -> Optional[str]:
+    """Why ``calculator`` cannot use the setting ``name`` (EB-80), naming one it can; ``None`` when it can."""
+    if name in CALCULATOR_SETTINGS[calculator] or name not in SPACE_GROUPS:
+        return None
+    number = SPACE_GROUPS[name][0]
+    usable = [x for x, entry in SPACE_GROUPS.items() if entry[0] == number and x in CALCULATOR_SETTINGS[calculator]]
+    usable.sort(key=lambda x: not SPACE_GROUPS[x][2])  # easydiffraction's default setting first
+    other = [c for c in CALCULATOR_SETTINGS if c != calculator and name in CALCULATOR_SETTINGS[c]]
+    hint = (f"transform the structure to {usable[0]!r}" if usable else "no setting of this space group is computed "
+            "correctly by it")
+    alt = f", or use the {other[0]} calculator" if other else ""
+    return (f"the {calculator} calculator does not compute the setting {name!r} correctly (easydiffraction "
+            f"misreads it or fails, EB-80): {hint}{alt}")
+
+
 def easydiffraction_space_group(name: str) -> tuple[str, str]:
     """easydiffraction's ``(name_h_m, coord_system_code)`` for a canonical name; ``ValueError`` if it has none."""
     entry = SPACE_GROUPS.get(name)
@@ -457,6 +479,11 @@ def _easydiffraction_payload(self) -> "RietveldPayload":
                     value=self.xrd_data.Itth_weights[i], sigma=self.xrd_data.Itth_weights[i] ** -0.5,
                     limit=MAX_WEIGHT))
         calculator = self.refinement_controls.calculator
+        for name, phase in self.phases.items():
+            why = calculator_setting_problem(phase.space_group, calculator)
+            if why is not None:
+                problems.append(_error("easydiffraction_setting", "{why}", ("phases", name, "space_group"),
+                                       phase.space_group, why=why))
         profile = self.instrument.broadening
         if profile.peak_type not in CALCULATOR_PEAK_TYPES[calculator]:
             problems.append(_error(
diff --git a/src/powderline/gateways/easydiffraction/space_group_support.py b/src/powderline/gateways/easydiffraction/space_group_support.py
new file mode 100644
index 0000000..a4b8b3d
--- /dev/null
+++ b/src/powderline/gateways/easydiffraction/space_group_support.py
@@ -0,0 +1,678 @@
+"""Space-group settings each easydiffraction calculator computes correctly (generated; do not edit).
+
+Generated by ``scripts/verify_easydiffraction_settings.py`` from easydiffraction
+0.21.1 by computation (EB-42, EB-80): a setting is listed when the calculator's
+structure factors (CrysPy) or pattern (CrysFML, against CrysPy's) for a general-position atom match a
+reference within R < 0.03. CrysFML is handed only the short symbol, so it misreads most non-default
+settings; easydiffraction's cell constraints assume b-unique monoclinic cells; some settings crash.
+"""
+
+CRYSPY_SETTINGS: frozenset[str] = frozenset({  # 437 of 531
+    'P 1',
+    'P -1',
+    'P 1 2 1',
+    'P 1 21 1',
+    'C 1 2 1',
+    'P 1 m 1',
+    'P 1 1 m',
+    'P m 1 1',
+    'P 1 c 1',
+    'P 1 1 a',
+    'P b 1 1',
+    'C 1 m 1',
+    'A 1 1 m',
+    'B m 1 1',
+    'C 1 c 1',
+    'A 1 a 1',
+    'A 1 1 a',
+    'B 1 1 b',
+    'B b 1 1',
+    'C c 1 1',
+    'P 1 2/m 1',
+    'P 1 21/m 1',
+    'C 1 2/m 1',
+    'I 1 2/m 1',
+    'P 1 2/c 1',
+    'P 1 21/c 1',
+    'P 1 21/n 1',
+    'P 1 21/a 1',
+    'C 1 2/c 1',
+    'A 1 2/a 1',
+    'P 2 2 2',
+    'P 2 2 21',
+    'P 21 2 2',
+    'P 2 21 2',
+    'P 21 21 2',
+    'P 2 21 21',
+    'P 21 2 21',
+    'P 21 21 21',
+    'C 2 2 21',
+    'A 21 2 2',
+    'B 2 21 2',
+    'C 2 2 2',
+    'A 2 2 2',
+    'B 2 2 2',
+    'F 2 2 2',
+    'I 2 2 2',
+    'I 21 21 21',
+    'P m m 2',
+    'P 2 m m',
+    'P m 2 m',
+    'P m c 21',
+    'P c m 21',
+    'P 21 m a',
+    'P 21 a m',
+    'P b 21 m',
+    'P m 21 b',
+    'P c c 2',
+    'P 2 a a',
+    'P b 2 b',
+    'P m a 2',
+    'P b m 2',
+    'P 2 m b',
+    'P 2 c m',
+    'P c 2 m',
+    'P m 2 a',
+    'P c a 21',
+    'P b c 21',
+    'P 21 a b',
+    'P 21 c a',
+    'P c 21 b',
+    'P b 21 a',
+    'P n c 2',
+    'P c n 2',
+    'P 2 n a',
+    'P 2 a n',
+    'P b 2 n',
+    'P n 2 b',
+    'P m n 21',
+    'P n m 21',
+    'P 21 m n',
+    'P 21 n m',
+    'P n 21 m',
+    'P m 21 n',
+    'P b a 2',
+    'P 2 c b',
+    'P c 2 a',
+    'P n a 21',
+    'P b n 21',
+    'P 21 n b',
+    'P 21 c n',
+    'P c 21 n',
+    'P n 21 a',
+    'P n n 2',
+    'P 2 n n',
+    'P n 2 n',
+    'C m m 2',
+    'A 2 m m',
+    'B m 2 m',
+    'C m c 21',
+    'C c m 21',
+    'A 21 m a',
+    'A 21 a m',
+    'B b 21 m',
+    'B m 21 b',
+    'C c c 2',
+    'A 2 a a',
+    'B b 2 b',
+    'A m m 2',
+    'B m m 2',
+    'B 2 m m',
+    'C 2 m m',
+    'C m 2 m',
+    'A m 2 m',
+    'A b m 2',
+    'B m a 2',
+    'B 2 c m',
+    'C 2 m b',
+    'C m 2 a',
+    'A c 2 m',
+    'A m a 2',
+    'B b m 2',
+    'B 2 m b',
+    'C 2 c m',
+    'C c 2 m',
+    'A m 2 a',
+    'A b a 2',
+    'B b a 2',
+    'B 2 c b',
+    'C 2 c b',
+    'C c 2 a',
+    'A c 2 a',
+    'F m m 2',
+    'F 2 m m',
+    'F m 2 m',
+    'F d d 2',
+    'F 2 d d',
+    'F d 2 d',
+    'I m m 2',
+    'I 2 m m',
+    'I m 2 m',
+    'I b a 2',
+    'I 2 c b',
+    'I c 2 a',
+    'I m a 2',
+    'I b m 2',
+    'I 2 m b',
+    'I 2 c m',
+    'I c 2 m',
+    'I m 2 a',
+    'P m m m',
+    'P n n n:2',
+    'P c c m',
+    'P m a a',
+    'P b m b',
+    'P b a n:1',
+    'P b a n:2',
+    'P n c b:2',
+    'P c n a:2',
+    'P m m a',
+    'P m m b',
+    'P b m m',
+    'P c m m',
+    'P m c m',
+    'P m a m',
+    'P n n a',
+    'P n n b',
+    'P b n n',
+    'P c n n',
+    'P n c n',
+    'P n a n',
+    'P m n a',
+    'P n m b',
+    'P b m n',
+    'P c n m',
+    'P n c m',
+    'P m a n',
+    'P c c a',
+    'P c c b',
+    'P b a a',
+    'P c a a',
+    'P b c b',
+    'P b a b',
+    'P b a m',
+    'P m c b',
+    'P c m a',
+    'P c c n',
+    'P n a a',
+    'P b n b',
+    'P b c m',
+    'P c a m',
+    'P m c a',
+    'P m a b',
+    'P b m a',
+    'P c m b',
+    'P n n m',
+    'P m n n',
+    'P n m n',
+    'P m m n:1',
+    'P m m n:2',
+    'P n m m:2',
+    'P m n m:2',
+    'P b c n',
+    'P c a n',
+    'P n c a',
+    'P n a b',
+    'P b n a',
+    'P c n b',
+    'P b c a',
+    'P c a b',
+    'P n m a',
+    'P m n b',
+    'P b n m',
+    'P c m n',
+    'P m c n',
+    'P n a m',
+    'C m c m',
+    'C c m m',
+    'A m m a',
+    'A m a m',
+    'B b m m',
+    'B m m b',
+    'C m c a',
+    'C c m b',
+    'A b m a',
+    'A c a m',
+    'B b c m',
+    'B m a b',
+    'C m m m',
+    'A m m m',
+    'B m m m',
+    'C c c m',
+    'A m a a',
+    'B b m b',
+    'C m m a',
+    'C m m b',
+    'A b m m',
+    'A c m m',
+    'B m c m',
+    'B m a m',
+    'C c c a:1',
+    'C c c a:2',
+    'C c c b:1',
+    'C c c b:2',
+    'A b a a:2',
+    'A c a a:2',
+    'B b c b:1',
+    'B b c b:2',
+    'B b a b:1',
+    'B b a b:2',
+    'F m m m',
+    'F d d d:1',
+    'F d d d:2',
+    'I m m m',
+    'I b a m',
+    'I m c b',
+    'I c m a',
+    'I b c a',
+    'I c a b',
+    'I m m a',
+    'I m m b',
+    'I b m m',
+    'I c m m',
+    'I m c m',
+    'I m a m',
+    'P 4',
+    'P 41',
+    'P 42',
+    'P 43',
+    'I 4',
+    'I 41',
+    'P -4',
+    'I -4',
+    'P 4/m',
+    'P 42/m',
+    'P 4/n:1',
+    'P 4/n:2',
+    'P 42/n:1',
+    'P 42/n:2',
+    'I 4/m',
+    'I 41/a:1',
+    'I 41/a:2',
+    'P 4 2 2',
+    'P 4 21 2',
+    'P 41 2 2',
+    'P 41 21 2',
+    'P 42 2 2',
+    'P 42 21 2',
+    'P 43 2 2',
+    'P 43 21 2',
+    'I 4 2 2',
+    'I 41 2 2',
+    'P 4 m m',
+    'P 4 b m',
+    'P 42 c m',
+    'P 42 n m',
+    'P 4 c c',
+    'P 4 n c',
+    'P 42 m c',
+    'P 42 b c',
+    'I 4 m m',
+    'I 4 c m',
+    'I 41 m d',
+    'I 41 c d',
+    'P -4 2 m',
+    'P -4 2 c',
+    'P -4 21 m',
+    'P -4 21 c',
+    'P -4 m 2',
+    'P -4 c 2',
+    'P -4 b 2',
+    'P -4 n 2',
+    'I -4 m 2',
+    'I -4 c 2',
+    'I -4 2 m',
+    'I -4 2 d',
+    'P 4/m m m',
+    'P 4/m c c',
+    'P 4/n b m:1',
+    'P 4/n b m:2',
+    'P 4/n n c:1',
+    'P 4/n n c:2',
+    'P 4/m b m',
+    'P 4/m n c',
+    'P 4/n m m:1',
+    'P 4/n m m:2',
+    'P 4/n c c:1',
+    'P 4/n c c:2',
+    'P 42/m m c',
+    'P 42/m c m',
+    'P 42/n b c:1',
+    'P 42/n b c:2',
+    'P 42/n n m:1',
+    'P 42/n n m:2',
+    'P 42/m b c',
+    'P 42/m n m',
+    'P 42/n m c:1',
+    'P 42/n m c:2',
+    'P 42/n c m:1',
+    'P 42/n c m:2',
+    'I 4/m m m',
+    'I 4/m c m',
+    'I 41/a m d:1',
+    'I 41/a m d:2',
+    'I 41/a c d:1',
+    'I 41/a c d:2',
+    'P 3',
+    'P 32',
+    'R 3:H',
+    'P -3',
+    'R -3:H',
+    'P 3 1 2',
+    'P 3 2 1',
+    'P 31 1 2',
+    'P 31 2 1',
+    'P 32 1 2',
+    'P 32 2 1',
+    'R 3 2:H',
+    'P 3 m 1',
+    'P 3 1 m',
+    'P 3 c 1',
+    'P 3 1 c',
+    'R 3 m:H',
+    'R 3 c:H',
+    'P -3 1 m',
+    'P -3 1 c',
+    'P -3 m 1',
+    'P -3 c 1',
+    'R -3 m:H',
+    'R -3 c:H',
+    'P 6',
+    'P 61',
+    'P 65',
+    'P 62',
+    'P 64',
+    'P 63',
+    'P -6',
+    'P 63/m',
+    'P 6 2 2',
+    'P 61 2 2',
+    'P 65 2 2',
+    'P 62 2 2',
+    'P 64 2 2',
+    'P 63 2 2',
+    'P 6 m m',
+    'P 6 c c',
+    'P 63 c m',
+    'P 63 m c',
+    'P -6 m 2',
+    'P -6 c 2',
+    'P -6 2 m',
+    'P -6 2 c',
+    'P 6/m m m',
+    'P 6/m c c',
+    'P 63/m c m',
+    'P 63/m m c',
+    'P 2 3',
+    'F 2 3',
+    'I 2 3',
+    'P 21 3',
+    'I 21 3',
+    'P m -3',
+    'P n -3:1',
+    'P n -3:2',
+    'F m -3',
+    'F d -3:1',
+    'F d -3:2',
+    'I m -3',
+    'P a -3',
+    'I a -3',
+    'P 4 3 2',
+    'P 42 3 2',
+    'F 4 3 2',
+    'F 41 3 2',
+    'I 4 3 2',
+    'P 43 3 2',
+    'P 41 3 2',
+    'I 41 3 2',
+    'P -4 3 m',
+    'F -4 3 m',
+    'I -4 3 m',
+    'P -4 3 n',
+    'F -4 3 c',
+    'I -4 3 d',
+    'P m -3 m',
+    'P n -3 n:1',
+    'P n -3 n:2',
+    'P m -3 n',
+    'P n -3 m:1',
+    'P n -3 m:2',
+    'F m -3 m',
+    'F m -3 c',
+    'F d -3 m:1',
+    'F d -3 m:2',
+    'F d -3 c:1',
+    'I m -3 m',
+    'I a -3 d',
+    'A b a m',
+})
+
+CRYSFML_SETTINGS: frozenset[str] = frozenset({  # 227 of 531
+    'P 1',
+    'P -1',
+    'P 1 2 1',
+    'P 1 21 1',
+    'C 1 2 1',
+    'P 1 m 1',
+    'P 1 c 1',
+    'C 1 m 1',
+    'C 1 c 1',
+    'P 1 2/m 1',
+    'P 1 21/m 1',
+    'C 1 2/m 1',
+    'P 1 2/c 1',
+    'P 1 21/c 1',
+    'C 1 2/c 1',
+    'P 2 2 2',
+    'P 2 2 21',
+    'P 21 21 2',
+    'P 21 21 21',
+    'C 2 2 21',
+    'C 2 2 2',
+    'F 2 2 2',
+    'I 2 2 2',
+    'I 21 21 21',
+    'P m m 2',
+    'P m c 21',
+    'P c c 2',
+    'P m a 2',
+    'P c a 21',
+    'P n c 2',
+    'P m n 21',
+    'P b a 2',
+    'P n a 21',
+    'P n n 2',
+    'C m m 2',
+    'C m c 21',
+    'C c c 2',
+    'A m m 2',
+    'A b m 2',
+    'A m a 2',
+    'A b a 2',
+    'F m m 2',
+    'F d d 2',
+    'I m m 2',
+    'I b a 2',
+    'I m a 2',
+    'P m m m',
+    'P n n n:2',
+    'P c c m',
+    'P b a n:2',
+    'P m m a',
+    'P n n a',
+    'P m n a',
+    'P c c a',
+    'P b a m',
+    'P c c n',
+    'P b c m',
+    'P n n m',
+    'P m m n:2',
+    'P b c n',
+    'P b c a',
+    'P n m a',
+    'C m c m',
+    'C m c a',
+    'C m m m',
+    'C c c m',
+    'C m m a',
+    'C c c a:2',
+    'F m m m',
+    'F d d d:2',
+    'I m m m',
+    'I b a m',
+    'I b c a',
+    'I m m a',
+    'P 4',
+    'P 41',
+    'P 42',
+    'P 43',
+    'I 4',
+    'I 41',
+    'P -4',
+    'I -4',
+    'P 4/m',
+    'P 42/m',
+    'P 4/n:2',
+    'P 42/n:2',
+    'I 4/m',
+    'I 41/a:2',
+    'P 4 2 2',
+    'P 4 21 2',
+    'P 41 2 2',
+    'P 41 21 2',
+    'P 42 2 2',
+    'P 42 21 2',
+    'P 43 2 2',
+    'P 43 21 2',
+    'I 4 2 2',
+    'I 41 2 2',
+    'P 4 m m',
+    'P 4 b m',
+    'P 42 c m',
+    'P 42 n m',
+    'P 4 c c',
+    'P 4 n c',
+    'P 42 m c',
+    'P 42 b c',
+    'I 4 m m',
+    'I 4 c m',
+    'I 41 m d',
+    'I 41 c d',
+    'P -4 2 m',
+    'P -4 2 c',
+    'P -4 21 m',
+    'P -4 21 c',
+    'P -4 m 2',
+    'P -4 c 2',
+    'P -4 b 2',
+    'P -4 n 2',
+    'I -4 m 2',
+    'I -4 c 2',
+    'I -4 2 m',
+    'I -4 2 d',
+    'P 4/m m m',
+    'P 4/m c c',
+    'P 4/n b m:2',
+    'P 4/n n c:2',
+    'P 4/m b m',
+    'P 4/m n c',
+    'P 4/n m m:2',
+    'P 4/n c c:2',
+    'P 42/m m c',
+    'P 42/m c m',
+    'P 42/n b c:2',
+    'P 42/n n m:2',
+    'P 42/m b c',
+    'P 42/m n m',
+    'P 42/n m c:2',
+    'P 42/n c m:2',
+    'I 4/m m m',
+    'I 4/m c m',
+    'I 41/a m d:2',
+    'I 41/a c d:2',
+    'P 3',
+    'P 32',
+    'R 3:H',
+    'P -3',
+    'R -3:H',
+    'P 3 1 2',
+    'P 3 2 1',
+    'P 31 1 2',
+    'P 31 2 1',
+    'P 32 1 2',
+    'P 32 2 1',
+    'R 3 2:H',
+    'P 3 m 1',
+    'P 3 1 m',
+    'P 3 c 1',
+    'P 3 1 c',
+    'R 3 m:H',
+    'R 3 c:H',
+    'P -3 1 m',
+    'P -3 1 c',
+    'P -3 m 1',
+    'P -3 c 1',
+    'R -3 m:H',
+    'R -3 c:H',
+    'P 6',
+    'P 61',
+    'P 65',
+    'P 62',
+    'P 64',
+    'P 63',
+    'P -6',
+    'P 63/m',
+    'P 6 2 2',
+    'P 61 2 2',
+    'P 65 2 2',
+    'P 62 2 2',
+    'P 64 2 2',
+    'P 63 2 2',
+    'P 6 m m',
+    'P 6 c c',
+    'P 63 c m',
+    'P 63 m c',
+    'P -6 m 2',
+    'P -6 c 2',
+    'P -6 2 m',
+    'P -6 2 c',
+    'P 6/m m m',
+    'P 6/m c c',
+    'P 63/m c m',
+    'P 63/m m c',
+    'P 2 3',
+    'F 2 3',
+    'I 2 3',
+    'P 21 3',
+    'I 21 3',
+    'P m -3',
+    'P n -3:2',
+    'F m -3',
+    'F d -3:2',
+    'I m -3',
+    'P a -3',
+    'I a -3',
+    'P 4 3 2',
+    'P 42 3 2',
+    'F 4 3 2',
+    'F 41 3 2',
+    'I 4 3 2',
+    'P 43 3 2',
+    'P 41 3 2',
+    'I 41 3 2',
+    'P -4 3 m',
+    'F -4 3 m',
+    'I -4 3 m',
+    'P -4 3 n',
+    'F -4 3 c',
+    'I -4 3 d',
+    'P m -3 m',
+    'P n -3 n:2',
+    'P m -3 n',
+    'P n -3 m:2',
+    'F m -3 m',
+    'F m -3 c',
+    'F d -3 m:2',
+    'I m -3 m',
+    'I a -3 d',
+})
diff --git a/tests/data/easydiffraction/native/golden/lab6_crysfml_tch.json b/tests/data/easydiffraction/native/golden/lab6_crysfml_tch.json
new file mode 100644
index 0000000..d7fed05
--- /dev/null
+++ b/tests/data/easydiffraction/native/golden/lab6_crysfml_tch.json
@@ -0,0 +1,556 @@
+{
+ "easydiffraction": "0.21.1",
+ "fixture": "lab6_crysfml_tch.json",
+ "built_parameters": {
+  "lab6.atom_site.B.adp_iso": {
+   "value": 0.009,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.atom_site.B.fract_x": {
+   "value": 0.2021,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.atom_site.B.fract_y": {
+   "value": 0.5,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.atom_site.B.fract_z": {
+   "value": 0.5,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.atom_site.B.multiplicity": {
+   "value": 6,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.atom_site.B.occupancy": {
+   "value": 1.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.atom_site.La.adp_iso": {
+   "value": 0.00858,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.atom_site.La.fract_x": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.atom_site.La.fract_y": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.atom_site.La.fract_z": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.atom_site.La.multiplicity": {
+   "value": 1,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.atom_site.La.occupancy": {
+   "value": 1.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.cell.angle_alpha": {
+   "value": 90.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.cell.angle_beta": {
+   "value": 90.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.cell.angle_gamma": {
+   "value": 90.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.cell.length_a": {
+   "value": 4.15682,
+   "free": true,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.cell.length_b": {
+   "value": 4.15682,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.cell.length_c": {
+   "value": 4.15682,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.geom.bond_distance_inc": {
+   "value": 0.25,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.geom.min_bond_distance_cutoff": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.space_group_Wyckoff.12h.multiplicity": {
+   "value": 12,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.space_group_Wyckoff.12i.multiplicity": {
+   "value": 12,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.space_group_Wyckoff.12j.multiplicity": {
+   "value": 12,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.space_group_Wyckoff.1a.multiplicity": {
+   "value": 1,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.space_group_Wyckoff.1b.multiplicity": {
+   "value": 1,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.space_group_Wyckoff.24k.multiplicity": {
+   "value": 24,
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+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.space_group_Wyckoff.24l.multiplicity": {
+   "value": 24,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.space_group_Wyckoff.24m.multiplicity": {
+   "value": 24,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.space_group_Wyckoff.3c.multiplicity": {
+   "value": 3,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.space_group_Wyckoff.3d.multiplicity": {
+   "value": 3,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.space_group_Wyckoff.48n.multiplicity": {
+   "value": 48,
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+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.space_group_Wyckoff.6e.multiplicity": {
+   "value": 6,
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+   "fit_max": null
+  },
+  "lab6.space_group_Wyckoff.6f.multiplicity": {
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+   "fit_max": null
+  },
+  "lab6.space_group_Wyckoff.8g.multiplicity": {
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+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.background.0.coef": {
+   "value": 30.0,
+   "free": true,
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+   "fit_max": null
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+  "powderline.background.0.order": {
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+   "free": false,
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+  },
+  "powderline.background.1.coef": {
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+  "powderline.background.1.order": {
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+  "powderline.background.2.coef": {
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+  "powderline.data.0.intensity_calc": {
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+   "fit_max": null
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+  "powderline.data.0.intensity_meas": {
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+   "fit_max": null
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+  "powderline.peak.broad_lorentz_y": {
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+ "run": {
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+  "gof": 0.5430784635097969,
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+  "engine_details": {
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+   "calculator": "crysfml",
+   "peak_type": "cwl-thompson-cox-hastings",
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+   "parameters_requested": 13,
+   "parameters_varied": 13,
+   "fit_success": true,
+   "fit_message": "Fit succeeded."
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+   "background_coefficient_4": [
+    0.22449958024560515,
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+   "background_coefficient_5": [
+    0.4745771622424904,
+    0.08580740687360401
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+   "LaB6_scale": [
+    5.561019209432878e-06,
+    1.0520438285946316e-08
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+    4.15717525296477,
+    1.777125055302559e-05
+   ]
+  },
+  "unit_cell": {
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+     "esd": 1.777125055302559e-05
+    },
+    {
+     "parameter": "b",
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+     "esd": 1.777125055302559e-05
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+    {
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+     "value": 4.15717525296477,
+     "esd": 1.777125055302559e-05
+    },
+    {
+     "parameter": "alpha",
+     "value": 90.0,
+     "esd": 0.0
+    },
+    {
+     "parameter": "beta",
+     "value": 90.0,
+     "esd": 0.0
+    },
+    {
+     "parameter": "gamma",
+     "value": 90.0,
+     "esd": 0.0
+    },
+    {
+     "parameter": "volume",
+     "value": 71.8447437309459,
+     "esd": NaN
+    }
+   ]
+  },
+  "warnings": [
+   "easydiffraction_reflections_not_available"
+  ]
+ }
+}
diff --git a/tests/data/easydiffraction/native/golden/lab6_cryspy_pv.json b/tests/data/easydiffraction/native/golden/lab6_cryspy_pv.json
new file mode 100644
index 0000000..d2087c6
--- /dev/null
+++ b/tests/data/easydiffraction/native/golden/lab6_cryspy_pv.json
@@ -0,0 +1,542 @@
+{
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+}
diff --git a/tests/data/easydiffraction/native/golden/lab6_slots_simulation.json b/tests/data/easydiffraction/native/golden/lab6_slots_simulation.json
new file mode 100644
index 0000000..b99f867
--- /dev/null
+++ b/tests/data/easydiffraction/native/golden/lab6_slots_simulation.json
@@ -0,0 +1,445 @@
+{
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+   "fit_max": null
+  },
+  "lab6.space_group_Wyckoff.48n.multiplicity": {
+   "value": 48,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.space_group_Wyckoff.6e.multiplicity": {
+   "value": 6,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.space_group_Wyckoff.6f.multiplicity": {
+   "value": 6,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.space_group_Wyckoff.8g.multiplicity": {
+   "value": 8,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.absorption.mu_r": {
+   "value": 0.3,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.data.0.d_spacing": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.data.0.intensity_bkg": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.data.0.intensity_calc": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.data.0.intensity_meas": {
+   "value": 29.173826217651367,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.data.0.intensity_meas_su": {
+   "value": 5.401280053621675,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.data.0.two_theta": {
+   "value": 15.86732136887234,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.data_range.two_theta_inc": {
+   "value": null,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.data_range.two_theta_max": {
+   "value": null,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.data_range.two_theta_min": {
+   "value": null,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.instrument.monochromator_twotheta": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.instrument.polarization_coefficient": {
+   "value": 0.01,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.instrument.sample_displacement": {
+   "value": 0.001,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.instrument.sample_transparency": {
+   "value": -0.0005,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.instrument.twotheta_offset": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.instrument.wavelength": {
+   "value": 0.1665,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.instrument.wavelength_2": {
+   "value": 0.1669,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.instrument.wavelength_2_to_1_ratio": {
+   "value": 0.5,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.linked_structure.lab6.scale": {
+   "value": 5.4e-06,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.peak.asym_beba_a0": {
+   "value": 0.01,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.peak.asym_beba_a1": {
+   "value": -0.005,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.peak.asym_beba_b0": {
+   "value": 0.002,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.peak.asym_beba_b1": {
+   "value": 0.001,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.peak.broad_gauss_u": {
+   "value": 0.010379135146427253,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.peak.broad_gauss_v": {
+   "value": 0.0003328998068853359,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.peak.broad_gauss_w": {
+   "value": 0.0006360390661515072,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.peak.broad_lorentz_x": {
+   "value": 1e-05,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.peak.broad_lorentz_y": {
+   "value": 0.0028143034323339765,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.peak.cutoff_fwhm": {
+   "value": 20.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  }
+ },
+ "run": {
+  "rwp": 69.37290964559966,
+  "r_exp": 12.716997879223172,
+  "gof": 5.455132595322676,
+  "chi2_red": 29.758471632551917,
+  "simulation_mode": true,
+  "engine_details": {
+   "engine": "easydiffraction",
+   "engine_version": "0.21.1",
+   "calculator": "cryspy",
+   "peak_type": "cwl-pseudo-voigt-berar-baldinozzi-asymmetry",
+   "minimizer": null,
+   "rwp": null,
+   "r_exp": null,
+   "reduced_chi_square": null,
+   "n_points": 4096,
+   "parameters_requested": 0,
+   "parameters_varied": 0
+  },
+  "refined": {},
+  "unit_cell": {
+   "LaB6": [
+    {
+     "parameter": "a",
+     "value": 4.15682,
+     "esd": 0.0
+    },
+    {
+     "parameter": "b",
+     "value": 4.15682,
+     "esd": 0.0
+    },
+    {
+     "parameter": "c",
+     "value": 4.15682,
+     "esd": 0.0
+    },
+    {
+     "parameter": "alpha",
+     "value": 90.0,
+     "esd": 0.0
+    },
+    {
+     "parameter": "beta",
+     "value": 90.0,
+     "esd": 0.0
+    },
+    {
+     "parameter": "gamma",
+     "value": 90.0,
+     "esd": 0.0
+    },
+    {
+     "parameter": "volume",
+     "value": 71.82632674659455,
+     "esd": NaN
+    }
+   ]
+  },
+  "warnings": []
+ }
+}
diff --git a/tests/test_easydiffraction_native.py b/tests/test_easydiffraction_native.py
new file mode 100644
index 0000000..0307bce
--- /dev/null
+++ b/tests/test_easydiffraction_native.py
@@ -0,0 +1,738 @@
+"""Native ``easydiffraction.*`` runtime tests (re/06).
+
+Tests the easydiffraction gateway builder, runner, and integration on the native
+schema with easydiffraction 0.21.1. These tests require the easydiffraction
+package and run full fits (slow).
+"""
+
+from __future__ import annotations
+
+import json
+import math
+import sys
+import textwrap
+from pathlib import Path
+from unittest.mock import Mock
+
+import numpy as np
+import pytest
+
+easydiffraction = pytest.importorskip("easydiffraction")
+from importlib.metadata import version
+
+pytestmark = pytest.mark.skipif(
+    version("easydiffraction") != "0.21.1", reason="native path is built for easydiffraction 0.21.1"
+)
+
+from powderline.exceptions import EngineExecutionError
+from powderline.gateways.easydiffraction import gateway, native_builder, native_run, schema
+from powderline.schema_core import parameters_requested
+
+DATA = Path(__file__).resolve().parent / "data"
+
+
+def _load_fixture(name: str) -> dict:
+    """Load a fixture from tests/data/easydiffraction/native/."""
+    with open(DATA / "easydiffraction" / "native" / name, encoding="utf-8") as f:
+        return json.load(f)
+
+
+# ============================================================================
+# Module-scoped fixtures: run each LaB6 fit once, reuse results
+# ============================================================================
+
+
+@pytest.fixture(scope="module")
+def lab6_crysfml_tch_result(tmp_path_factory):
+    """Run lab6_crysfml_tch.json once; return result dict."""
+    recipe = _load_fixture("lab6_crysfml_tch.json")
+    out = tmp_path_factory.mktemp("lab6_crysfml_tch")
+    return gateway.run(recipe, str(out), allow_unsupported_engine_version=True)
+
+
+@pytest.fixture(scope="module")
+def lab6_cryspy_pv_result(tmp_path_factory):
+    """Run lab6_cryspy_pv.json once; return result dict."""
+    recipe = _load_fixture("lab6_cryspy_pv.json")
+    out = tmp_path_factory.mktemp("lab6_cryspy_pv")
+    return gateway.run(recipe, str(out), allow_unsupported_engine_version=True)
+
+
+@pytest.fixture(scope="module")
+def lab6_slots_simulation_result(tmp_path_factory):
+    """Run lab6_slots_simulation.json once; return result dict."""
+    recipe = _load_fixture("lab6_slots_simulation.json")
+    out = tmp_path_factory.mktemp("lab6_slots_simulation")
+    return gateway.run(recipe, str(out), allow_unsupported_engine_version=True)
+
+
+@pytest.fixture(scope="module")
+def lab6_crysfml_tch_build():
+    """Build lab6_crysfml_tch.json once; return Build object."""
+    model = schema.validate_recipe(_load_fixture("lab6_crysfml_tch.json"))
+    return native_builder.build_project(model)
+
+
+@pytest.fixture(scope="module")
+def lab6_cryspy_pv_build():
+    """Build lab6_cryspy_pv.json once; return Build object."""
+    model = schema.validate_recipe(_load_fixture("lab6_cryspy_pv.json"))
+    return native_builder.build_project(model)
+
+
+@pytest.fixture(scope="module")
+def lab6_slots_simulation_build():
+    """Build lab6_slots_simulation.json once; return Build object."""
+    model = schema.validate_recipe(_load_fixture("lab6_slots_simulation.json"))
+    return native_builder.build_project(model)
+
+
+# ============================================================================
+# Builder tests (build_project)
+# ============================================================================
+
+
+@pytest.mark.parametrize(
+    "fixture_name,build_fixture,calculator,peak_type",
+    [
+        ("lab6_crysfml_tch.json", "lab6_crysfml_tch_build", "crysfml", "cwl-thompson-cox-hastings"),
+        ("lab6_cryspy_pv.json", "lab6_cryspy_pv_build", "cryspy", "cwl-pseudo-voigt"),
+        ("lab6_slots_simulation.json", "lab6_slots_simulation_build", "cryspy", "cwl-pseudo-voigt-berar-baldinozzi-asymmetry"),
+    ],
+)
+def test_builder_calculator_and_peak_type(fixture_name, build_fixture, calculator, peak_type, request):
+    """Calculator and peak type are set correctly."""
+    build = request.getfixturevalue(build_fixture)
+    expt = build.experiment
+    assert expt.calculator.type == calculator
+    assert expt.peak.type == peak_type
+
+
+def test_builder_instrument_values_match_recipe(lab6_crysfml_tch_build):
+    """Every instrument value in the recipe equals the easydiffraction value."""
+    recipe = _load_fixture("lab6_crysfml_tch.json")
+    model = schema.validate_recipe(recipe)
+    build = lab6_crysfml_tch_build
+    expt = build.experiment
+    inst = model.payload.instrument
+
+    # Wavelength
+    assert expt.instrument.setup_wavelength.value == inst.radiation.setup_wavelength.value
+
+    # Corrections
+    assert expt.instrument.calib_twotheta_offset.value == inst.corrections.calib_twotheta_offset.value
+
+    # Broadening parameters
+    profile = inst.broadening.parameters
+    assert expt.peak.broad_gauss_u.value == profile.broad_gauss_u.value
+    assert expt.peak.broad_gauss_v.value == profile.broad_gauss_v.value
+    assert expt.peak.broad_gauss_w.value == profile.broad_gauss_w.value
+    assert expt.peak.broad_lorentz_x.value == profile.broad_lorentz_x.value
+    assert expt.peak.broad_lorentz_y.value == profile.broad_lorentz_y.value
+
+    # TCH asymmetry parameters
+    assert expt.peak.asym_fcj_1.value == profile.asym_fcj_1.value
+    assert expt.peak.asym_fcj_2.value == profile.asym_fcj_2.value
+
+
+def test_builder_kα2_doublet(lab6_slots_simulation_build):
+    """Kα2 wavelength and ratio are set when present."""
+    recipe = _load_fixture("lab6_slots_simulation.json")
+    model = schema.validate_recipe(recipe)
+    build = lab6_slots_simulation_build
+    expt = build.experiment
+
+    assert expt.instrument.setup_wavelength_2.value == model.payload.instrument.radiation.setup_wavelength_2
+    assert (
+        expt.instrument.setup_wavelength_2_to_1_ratio.value
+        == model.payload.instrument.radiation.setup_wavelength_2_to_1_ratio
+    )
+
+
+def test_builder_polarization(lab6_slots_simulation_build):
+    """Polarization coefficient and monochromator angle are set."""
+    recipe = _load_fixture("lab6_slots_simulation.json")
+    model = schema.validate_recipe(recipe)
+    build = lab6_slots_simulation_build
+    expt = build.experiment
+
+    assert (
+        expt.instrument.setup_polarization_coefficient.value
+        == model.payload.instrument.polarization.setup_polarization_coefficient
+    )
+    assert (
+        expt.instrument.setup_monochromator_twotheta.value
+        == model.payload.instrument.polarization.setup_monochromator_twotheta
+    )
+
+
+def test_builder_displacement_transparency(lab6_slots_simulation_build):
+    """Displacement and transparency corrections are set."""
+    recipe = _load_fixture("lab6_slots_simulation.json")
+    model = schema.validate_recipe(recipe)
+    build = lab6_slots_simulation_build
+    expt = build.experiment
+
+    assert (
+        expt.instrument.calib_sample_displacement.value
+        == model.payload.instrument.corrections.calib_sample_displacement.value
+    )
+    assert (
+        expt.instrument.calib_sample_transparency.value
+        == model.payload.instrument.corrections.calib_sample_transparency.value
+    )
+
+
+def test_builder_absorption(lab6_slots_simulation_build):
+    """Absorption type and mu_r are set."""
+    recipe = _load_fixture("lab6_slots_simulation.json")
+    model = schema.validate_recipe(recipe)
+    build = lab6_slots_simulation_build
+    expt = build.experiment
+
+    assert expt.absorption.type == model.payload.instrument.absorption.type
+    assert expt.absorption.mu_r.value == model.payload.instrument.absorption.mu_r.value
+
+
+def test_builder_cutoff_fwhm(lab6_slots_simulation_build):
+    """CrysPy cutoff_fwhm is set."""
+    recipe = _load_fixture("lab6_slots_simulation.json")
+    model = schema.validate_recipe(recipe)
+    build = lab6_slots_simulation_build
+    expt = build.experiment
+
+    assert expt.peak.cutoff_fwhm.value == model.payload.instrument.broadening.cutoff_fwhm
+
+
+def test_builder_background_terms(lab6_crysfml_tch_build):
+    """Background terms equal the recipe's."""
+    recipe = _load_fixture("lab6_crysfml_tch.json")
+    model = schema.validate_recipe(recipe)
+    build = lab6_crysfml_tch_build
+    expt = build.experiment
+
+    cheb_recipe = model.payload.background.chebyshev.coefficients
+    cheb_ed = list(expt.background)
+    assert len(cheb_ed) == len(cheb_recipe)
+    for term, coef in zip(cheb_ed, cheb_recipe):
+        assert term.coef.value == coef
+
+
+def test_builder_phase_scale(lab6_crysfml_tch_build):
+    """Linked-structure scale equals the recipe's phase scale."""
+    recipe = _load_fixture("lab6_crysfml_tch.json")
+    model = schema.validate_recipe(recipe)
+    build = lab6_crysfml_tch_build
+
+    for name, phase in model.payload.phases.items():
+        ed_name = native_builder.structure_name(name)
+        assert build.experiment.linked_structures[ed_name].scale.value == phase.scale.value
+
+
+def test_builder_structure_name_lowercased(lab6_crysfml_tch_build):
+    """Structure name is the phase name lowercased."""
+    recipe = _load_fixture("lab6_crysfml_tch.json")
+    model = schema.validate_recipe(recipe)
+    build = lab6_crysfml_tch_build
+
+    for name in model.payload.phases:
+        # build.structures is keyed by original phase name
+        assert name in build.structures
+        # The structure's datablock name is lowercased
+        s = build.structures[name]
+        assert s.name == native_builder.structure_name(name)
+        assert native_builder.structure_name(name) == name.lower()
+
+
+def test_builder_cell_values(lab6_crysfml_tch_build):
+    """Cell values equal the recipe's."""
+    recipe = _load_fixture("lab6_crysfml_tch.json")
+    model = schema.validate_recipe(recipe)
+    build = lab6_crysfml_tch_build
+
+    for name, phase in model.payload.phases.items():
+        s = build.structures[name]
+        assert s.cell.length_a.value == phase.unit_cell.a.value
+        assert s.cell.length_b.value == phase.unit_cell.b.value
+        assert s.cell.length_c.value == phase.unit_cell.c.value
+        assert s.cell.angle_alpha.value == phase.unit_cell.alpha.value
+        assert s.cell.angle_beta.value == phase.unit_cell.beta.value
+        assert s.cell.angle_gamma.value == phase.unit_cell.gamma.value
+
+
+def test_builder_atom_values(lab6_crysfml_tch_build):
+    """Atom positions, occupancy, and Uiso equal the recipe's."""
+    recipe = _load_fixture("lab6_crysfml_tch.json")
+    model = schema.validate_recipe(recipe)
+    build = lab6_crysfml_tch_build
+
+    for name, phase in model.payload.phases.items():
+        s = build.structures[name]
+        for label, atom in phase.atoms.items():
+            site = s.atom_sites[label]
+            assert site.fract_x.value == atom.x.value
+            assert site.fract_y.value == atom.y.value
+            assert site.fract_z.value == atom.z.value
+            assert site.occupancy.value == atom.occupancy.value
+            if atom.ADP == "Uiso":
+                assert site.adp_iso.value == atom.Uiso.value
+
+
+def test_builder_data_arrays_exact(lab6_crysfml_tch_build):
+    """experiment.data.x equals the recipe's tth at window points exactly."""
+    recipe = _load_fixture("lab6_crysfml_tch.json")
+    model = schema.validate_recipe(recipe)
+    build = lab6_crysfml_tch_build
+
+    mask = model.payload.window_mask()
+    tth = np.asarray(model.payload.xrd_data.tth, dtype=float)
+    x_window = tth[mask]
+
+    ed_x = np.asarray(build.experiment.data.x, dtype=float)
+    np.testing.assert_array_equal(ed_x, x_window)
+
+
+def test_builder_data_sigma(lab6_crysfml_tch_build):
+    """sigma = 1/sqrt(weight)."""
+    recipe = _load_fixture("lab6_crysfml_tch.json")
+    model = schema.validate_recipe(recipe)
+    build = lab6_crysfml_tch_build
+
+    mask = model.payload.window_mask()
+    w = np.asarray(model.payload.xrd_data.Itth_weights, dtype=float)
+    sigma_expected = 1.0 / np.sqrt(w[mask])
+
+    ed_sigma = np.asarray(build.experiment.data.intensity_meas_su, dtype=float)
+    np.testing.assert_allclose(ed_sigma, sigma_expected, rtol=1e-15)
+
+
+def test_builder_free_parameters_lab6_crysfml_tch(lab6_crysfml_tch_build):
+    """Free parameters for lab6_crysfml_tch: exactly the expected set."""
+    build = lab6_crysfml_tch_build
+
+    # Expected: broad_gauss_u/v/w, broad_lorentz_x/y, 6 background coefficients, LaB6_scale, LaB6_a
+    expected_names = {
+        "broad_gauss_u",
+        "broad_gauss_v",
+        "broad_gauss_w",
+        "broad_lorentz_x",
+        "broad_lorentz_y",
+        "background_coefficient_0",
+        "background_coefficient_1",
+        "background_coefficient_2",
+        "background_coefficient_3",
+        "background_coefficient_4",
+        "background_coefficient_5",
+        "LaB6_scale",
+        "LaB6_a",
+    }
+
+    actual_names = {fp.name for fp in build.free}
+    assert actual_names == expected_names, f"Expected {expected_names}, got {actual_names}"
+    assert len(build.free) == 13
+
+
+def test_builder_cubic_cell_one_parameter(lab6_crysfml_tch_build):
+    """Cubic cell: one parameter (a), b and c are tied."""
+    build = lab6_crysfml_tch_build
+
+    cell_params = [fp for fp in build.free if fp.category == "unit_cell"]
+    assert len(cell_params) == 1
+    assert cell_params[0].name == "LaB6_a"
+
+
+def test_builder_parameter_limits_physical(lab6_crysfml_tch_build):
+    """Parameters with no stated bounds have physical limits as source."""
+    build = lab6_crysfml_tch_build
+
+    # LaB6_a has no stated bounds in the fixture, so it should have physical limits
+    a_param = next(fp for fp in build.free if fp.name == "LaB6_a")
+    assert a_param.limits == (0.0, 30.0)
+    assert a_param.limit_source == ("physical", "physical")
+
+
+def test_builder_parameter_limits_stated():
+    """A stated bound becomes fit_min/fit_max and is marked 'stated'."""
+    recipe = _load_fixture("lab6_cryspy_pv.json")
+    # Set a's min/max to 4.1/4.2
+    for axis in ("a", "b", "c"):
+        recipe["payload"]["phases"]["LaB6"]["unit_cell"][axis] = [4.15682, True, 4.1, 4.2]
+    model = schema.validate_recipe(recipe)
+    build = native_builder.build_project(model)
+
+    a_param = next(fp for fp in build.free if fp.name == "LaB6_a")
+    assert a_param.limits == (4.1, 4.2)
+    assert a_param.limit_source == ("stated", "stated")
+
+    # Check easydiffraction's fit_min/fit_max
+    s = build.structures["LaB6"]
+    assert s.cell.length_a.fit_min == 4.1
+    assert s.cell.length_a.fit_max == 4.2
+
+
+def test_builder_scale_limits(lab6_crysfml_tch_build):
+    """Scale has physical lower limit 0.0, no upper limit."""
+    build = lab6_crysfml_tch_build
+
+    scale_param = next(fp for fp in build.free if fp.name == "LaB6_scale")
+    assert scale_param.limits == (0.0, None)
+    assert scale_param.limit_source == ("physical", None)
+
+
+def test_builder_fixed_parameters_not_free(lab6_crysfml_tch_build):
+    """Fixed parameters are not in the free list."""
+    build = lab6_crysfml_tch_build
+
+    # asym_fcj_1/2, wavelength, Uiso should not be free in this fixture
+    free_names = {fp.name for fp in build.free}
+    assert "asym_fcj_1" not in free_names
+    assert "asym_fcj_2" not in free_names
+    assert "setup_wavelength" not in free_names
+    assert "LaB6_La_Uiso" not in free_names
+
+
+def test_builder_eb77_cryspy_pv_wrong_orientation_raises():
+    """EB-77: CrysPy with B at (0.5, 0.5, 0.2021) raises with EB-77 in the message."""
+    recipe = _load_fixture("lab6_cryspy_pv.json")
+    # Change B's position to the wrong orientation
+    recipe["payload"]["phases"]["LaB6"]["atoms"]["B"]["x"] = [0.5, False, None, None]
+    recipe["payload"]["phases"]["LaB6"]["atoms"]["B"]["y"] = [0.5, False, None, None]
+    recipe["payload"]["phases"]["LaB6"]["atoms"]["B"]["z"] = [0.2021, False, None, None]
+
+    model = schema.validate_recipe(recipe)
+    with pytest.raises(EngineExecutionError) as exc:
+        native_builder.build_project(model)
+
+    assert "EB-77" in str(exc.value)
+    assert "0.2021, 0.5, 0.5" in str(exc.value) or "(0.2021, 0.5, 0.5)" in str(exc.value)
+
+
+def test_builder_eb77_crysfml_accepts_both_orientations():
+    """EB-77: CrysFML accepts either orientation."""
+    recipe = _load_fixture("lab6_crysfml_tch.json")
+    # Try both orientations
+    for x, y, z in [(0.2021, 0.5, 0.5), (0.5, 0.5, 0.2021)]:
+        r = json.loads(json.dumps(recipe))
+        r["payload"]["phases"]["LaB6"]["atoms"]["B"]["x"] = [x, False, None, None]
+        r["payload"]["phases"]["LaB6"]["atoms"]["B"]["y"] = [y, False, None, None]
+        r["payload"]["phases"]["LaB6"]["atoms"]["B"]["z"] = [z, False, None, None]
+        model = schema.validate_recipe(r)
+        build = native_builder.build_project(model)  # Should not raise
+        assert build is not None
+
+
+def test_matches_template_unit_cases():
+    """Unit tests for _matches_template."""
+    from powderline.gateways.easydiffraction.native_builder import _matches_template
+
+    # Positive cases
+    assert _matches_template("(x,1/2,1/2)", (0.2, 0.5, 0.5))
+    assert _matches_template("(x,x,x)", (0.1, 0.1, 0.1))
+    assert _matches_template("(2x,x,z)", (0.2, 0.1, 0.3))
+    assert _matches_template("(x,-x,z)", (0.1, 0.9, 0.3))
+
+    # Negative cases
+    assert not _matches_template("(x,1/2,1/2)", (0.5, 0.5, 0.2))
+    assert not _matches_template("(2x,x,z)", (0.1, 0.2, 0.3))
+
+
+# ============================================================================
+# Run tests (gateway.run)
+# ============================================================================
+
+
+def test_run_lab6_crysfml_tch_success(lab6_crysfml_tch_result):
+    """CrysFML TCH fit succeeds."""
+    result = lab6_crysfml_tch_result
+    assert result["success"]
+    assert result["simulation_mode"] is False
+
+
+def test_run_lab6_cryspy_pv_success(lab6_cryspy_pv_result):
+    """CrysPy PV fit succeeds."""
+    result = lab6_cryspy_pv_result
+    assert result["success"]
+    assert result["simulation_mode"] is False
+
+
+def test_run_rwp_matches_engine_details(lab6_crysfml_tch_result, lab6_cryspy_pv_result):
+    """rwp equals engine_details['rwp'] within 1e-9 relative."""
+    for result in [lab6_crysfml_tch_result, lab6_cryspy_pv_result]:
+        rwp = result["rwp"]
+        ed_rwp = result["engine_details"]["rwp"]
+        assert rwp is not None
+        assert ed_rwp is not None
+        assert abs(rwp - ed_rwp) / abs(ed_rwp) < 1e-9
+
+
+def test_run_parameters_varied_matches_requested(lab6_crysfml_tch_result, lab6_cryspy_pv_result):
+    """parameters_varied == parameters_requested == 13."""
+    for result in [lab6_crysfml_tch_result, lab6_cryspy_pv_result]:
+        assert result["engine_details"]["parameters_varied"] == 13
+        assert result["engine_details"]["parameters_requested"] == 13
+
+
+def test_run_simulation_mode(lab6_slots_simulation_result):
+    """Simulation: simulation_mode True, method easydiffraction_simulation, rwp present (from stats), ed rwp None."""
+    result = lab6_slots_simulation_result
+    assert result["simulation_mode"] is True
+    assert result["method"] == "easydiffraction_simulation"
+    assert result["engine_details"]["rwp"] is None
+    assert result["rwp"] is not None  # From core stats
+
+
+def test_run_simulation_parameters_varied_zero(lab6_slots_simulation_result):
+    """Simulation: parameters_varied 0."""
+    result = lab6_slots_simulation_result
+    assert result["engine_details"]["parameters_varied"] == 0
+
+
+def test_run_simulation_statistics_present(lab6_slots_simulation_result):
+    """Simulation: statistics present (rwp not None)."""
+    result = lab6_slots_simulation_result
+    assert result["rwp"] is not None
+    assert result["r_exp"] is not None
+    assert result["gof"] is not None
+
+
+def test_run_output_files_include_expected(lab6_crysfml_tch_result, lab6_cryspy_pv_result):
+    """Output files include refined_parameters.csv, fit_profile.txt, LaB6_unit_cell_report.csv."""
+    expected_files = {"refined_parameters.csv", "fit_profile.txt", "LaB6_unit_cell_report.csv"}
+    for result in [lab6_crysfml_tch_result, lab6_cryspy_pv_result]:
+        output_files = {Path(f).name for f in result["output_files"]}
+        assert expected_files.issubset(output_files)
+
+
+def test_run_cryspy_has_peak_list(lab6_cryspy_pv_result):
+    """CrysPy run has LaB6_peak_list_report.csv and peak_list_data non-empty."""
+    result = lab6_cryspy_pv_result
+    output_files = {Path(f).name for f in result["output_files"]}
+    assert "LaB6_peak_list_report.csv" in output_files
+    assert "LaB6" in result["peak_list_data"]
+    assert len(result["peak_list_data"]["LaB6"]) > 0
+
+
+def test_run_crysfml_no_peak_list(lab6_crysfml_tch_result):
+    """CrysFML run has warning easydiffraction_reflections_not_available and no peak list file."""
+    result = lab6_crysfml_tch_result
+    output_files = {Path(f).name for f in result["output_files"]}
+    assert "LaB6_peak_list_report.csv" not in output_files
+
+    warnings = [w for w in result["warnings"] if w["code"] == "easydiffraction_reflections_not_available"]
+    assert len(warnings) == 1
+
+
+def test_run_fit_profile_columns(lab6_crysfml_tch_result):
+    """fit_profile has expected columns and y_diff == y_obs - y_calc."""
+    result = lab6_crysfml_tch_result
+    profile = result["fit_profile"]
+
+    expected_cols = {"two_theta", "y_obs", "y_weights", "y_calc", "y_diff", "y_bkg", "q_values", "d_spacings"}
+    assert set(profile.columns) == expected_cols
+
+    # y_diff == y_obs - y_calc
+    np.testing.assert_allclose(profile["y_diff"], profile["y_obs"] - profile["y_calc"], rtol=1e-12)
+
+
+def test_run_fit_profile_y_bkg_finite(lab6_crysfml_tch_result):
+    """y_bkg is finite."""
+    result = lab6_crysfml_tch_result
+    profile = result["fit_profile"]
+    assert np.isfinite(profile["y_bkg"]).all()
+
+
+def test_run_fit_profile_row_count_matches_window(lab6_crysfml_tch_result):
+    """Number of rows == window points."""
+    recipe = _load_fixture("lab6_crysfml_tch.json")
+    model = schema.validate_recipe(recipe)
+    mask = model.payload.window_mask()
+    n_window = np.sum(mask)
+
+    result = lab6_crysfml_tch_result
+    assert len(result["fit_profile"]) == n_window
+
+
+def test_run_unit_cell_report_cubic_ties(lab6_crysfml_tch_result):
+    """b and c equal a with a's esd; alpha..gamma 90 with esd 0.0."""
+    result = lab6_crysfml_tch_result
+    uc = result["unit_cell_data"]["LaB6"]
+
+    a_row = uc[uc["parameter"] == "a"].iloc[0]
+    b_row = uc[uc["parameter"] == "b"].iloc[0]
+    c_row = uc[uc["parameter"] == "c"].iloc[0]
+
+    assert b_row["value"] == a_row["value"]
+    assert c_row["value"] == a_row["value"]
+    assert b_row["esd"] == a_row["esd"]
+    assert c_row["esd"] == a_row["esd"]
+
+    for param in ["alpha", "beta", "gamma"]:
+        row = uc[uc["parameter"] == param].iloc[0]
+        assert row["value"] == 90.0
+        assert row["esd"] == 0.0
+
+
+def test_run_unit_cell_volume(lab6_crysfml_tch_result):
+    """Volume == a**3 (rel 1e-12)."""
+    result = lab6_crysfml_tch_result
+    uc = result["unit_cell_data"]["LaB6"]
+
+    a = uc[uc["parameter"] == "a"].iloc[0]["value"]
+    vol = uc[uc["parameter"] == "volume"].iloc[0]["value"]
+
+    assert abs(vol - a**3) / a**3 < 1e-12
+
+
+def test_run_simulation_phase_scale_zero_warning(tmp_path):
+    """A phase with scale 0 in simulation → warning easydiffraction_phase_contributes_nothing."""
+    recipe = _load_fixture("lab6_slots_simulation.json")
+    recipe["payload"]["phases"]["LaB6"]["scale"] = [0.0, False, None, None]
+
+    result = gateway.run(recipe, str(tmp_path), allow_unsupported_engine_version=True)
+    warnings = [w for w in result["warnings"] if w["code"] == "easydiffraction_phase_contributes_nothing"]
+    assert len(warnings) == 1
+    assert warnings[0]["field_path"] == "payload.phases.LaB6"
+
+
+def test_run_parameter_at_limit_warning(tmp_path):
+    """Tight stated bound that the fit hits → warning easydiffraction_parameter_at_limit."""
+    recipe = _load_fixture("lab6_cryspy_pv.json")
+    # Set a max just above the starting value; the fit will hit it
+    for axis in ("a", "b", "c"):
+        recipe["payload"]["phases"]["LaB6"]["unit_cell"][axis] = [4.15682, True, None, 4.157]
+
+    result = gateway.run(recipe, str(tmp_path), allow_unsupported_engine_version=True)
+    warnings = [w for w in result["warnings"] if w["code"] == "easydiffraction_parameter_at_limit"]
+    assert len(warnings) >= 1
+    assert any("payload.phases.LaB6.unit_cell.a" in w["field_path"] for w in warnings)
+
+
+def test_run_max_iterations_3_fit_not_converged(tmp_path):
+    """max_iterations = 3 (lmfit max_nfev) stops lmfit unconverged: a success with the not-converged warning."""
+    recipe = _load_fixture("lab6_crysfml_tch.json")
+    recipe["payload"]["refinement_controls"]["max_iterations"] = 3
+    result = gateway.run(recipe, str(tmp_path), allow_unsupported_engine_version=True)
+    assert result["success"] is True
+    assert result["engine_details"]["fit_success"] is False
+    warnings = [w for w in result["warnings"] if w["code"] == "easydiffraction_fit_not_converged"]
+    assert len(warnings) == 1 and warnings[0]["field_path"] == "payload.refinement_controls"
+
+
+def test_run_divergence_nan_in_calc(tmp_path, monkeypatch):
+    """A non-finite calculated point is the divergence error (A130, A154)."""
+    model = schema.validate_recipe(_load_fixture("lab6_cryspy_pv.json"))
+    build = native_builder.build_project(model)
+    build.project.analysis.calculate()
+    data_class = type(build.experiment.data)  # the instance is guarded; patch its class
+    original = data_class.fit_data_arrays
+
+    def with_nan(self):
+        arrays = {k: np.array(v, dtype=float) for k, v in original(self).items()}
+        arrays["calc"][10] = np.nan
+        return arrays
+
+    monkeypatch.setattr(data_class, "fit_data_arrays", with_nan)
+    with pytest.raises(EngineExecutionError, match="diverged"):
+        native_run.build_result(model, build, tmp_path, [], elapsed=0.0, fit_info={})
+
+
+def test_run_validate_only(tmp_path):
+    """validate_only returns method 'validate_only' without importing easydiffraction's runtime."""
+    recipe = _load_fixture("lab6_crysfml_tch.json")
+    result = gateway.run(recipe, str(tmp_path), validate_only=True, allow_unsupported_engine_version=True)
+
+    assert result["method"] == "validate_only"
+    assert result["success"] is True
+    assert result["rwp"] is None
+    assert "schema_name" in result
+    assert "engine_schema_version" in result
+
+
+def test_zero_gsasii_imports_subprocess():
+    """A subprocess that blocks GSASII imports can import native_run and schema."""
+    import textwrap
+
+    script = textwrap.dedent(
+        """
+        import sys, importlib.abc
+
+        class _Block(importlib.abc.MetaPathFinder):
+            def find_spec(self, name, path, target=None):
+                if name == "GSASII" or name.startswith("GSASII."):
+                    raise ImportError("GSASII blocked for easydiffraction native test")
+                return None
+
+        sys.meta_path.insert(0, _Block())
+        import powderline.gateways.easydiffraction.native_run
+        import powderline.gateways.easydiffraction.schema
+        assert "GSASII" not in sys.modules, "easydiffraction native path pulled GSAS-II into sys.modules"
+        print("OK")
+        """
+    )
+
+    import subprocess
+
+    proc = subprocess.run([sys.executable, "-c", script], capture_output=True, text=True)
+    assert proc.returncode == 0, f"stdout={proc.stdout!r} stderr={proc.stderr!r}"
+    assert "OK" in proc.stdout
+
+
+# ============================================================================
+# Goldens (A157 B8): regenerated only on a deliberate engine change
+# (devkit probes/re06/make_goldens.py)
+# ============================================================================
+
+_GOLDEN_CASES = [("lab6_crysfml_tch.json", "lab6_crysfml_tch_build", "lab6_crysfml_tch_result"),
+                 ("lab6_cryspy_pv.json", "lab6_cryspy_pv_build", "lab6_cryspy_pv_result"),
+                 ("lab6_slots_simulation.json", "lab6_slots_simulation_build", "lab6_slots_simulation_result")]
+
+
+def _golden(name: str) -> dict:
+    with open(DATA / "easydiffraction" / "native" / "golden" / name, encoding="utf-8") as f:
+        return json.load(f)
+
+
+def _finite_or_none(v):
+    return None if v is None or (isinstance(v, float) and not math.isfinite(v)) else v
+
+
+@pytest.mark.parametrize("name,build_fixture,_result", _GOLDEN_CASES)
+def test_built_project_matches_golden(name, build_fixture, _result, request):
+    """The built project's parameters (value, free, fit_min, fit_max) equal the golden exactly."""
+    build = request.getfixturevalue(build_fixture)
+    built = {}
+    for p in build.project.parameters:
+        value = getattr(p, "value", None)
+        if not isinstance(value, (int, float)) or isinstance(value, bool):
+            continue
+        built[p.unique_name] = {"value": _finite_or_none(value), "free": bool(getattr(p, "free", False)),
+                                "fit_min": _finite_or_none(getattr(p, "fit_min", None)),
+                                "fit_max": _finite_or_none(getattr(p, "fit_max", None))}
+    assert built == _golden(name)["built_parameters"]
+
+
+@pytest.mark.parametrize("name,_build,result_fixture", _GOLDEN_CASES)
+def test_run_matches_golden(name, _build, result_fixture, request):
+    """Statistics, refined values (rel 1e-6) and ESDs (rel 1e-3), unit cell and warning codes match the golden."""
+    res = request.getfixturevalue(result_fixture)
+    gold = _golden(name)["run"]
+    for key in ("rwp", "r_exp", "gof", "chi2_red"):
+        assert res[key] == pytest.approx(gold[key], rel=1e-6)
+    assert res["simulation_mode"] == gold["simulation_mode"]
+    details = res["engine_details"]
+    for key in ("calculator", "peak_type", "parameters_requested", "parameters_varied", "n_points"):
+        assert details[key] == gold["engine_details"][key]
+    rp = res["refined_parameters"]
+    refined = {n: (v, _finite_or_none(e)) for n, v, e in zip(rp.parameter_name, rp.value, rp.esd)}
+    assert refined.keys() == gold["refined"].keys()
+    for n, (value, esd) in gold["refined"].items():
+        assert refined[n][0] == pytest.approx(value, rel=1e-6, abs=1e-12)
+        assert (refined[n][1] is None) == (esd is None)
+        if esd is not None:
+            assert refined[n][1] == pytest.approx(esd, rel=1e-3)
+    for phase, rows in gold["unit_cell"].items():
+        got = res["unit_cell_data"][phase].to_dict("records")
+        for g, r in zip(rows, got):
+            assert r["parameter"] == g["parameter"]
+            assert r["value"] == pytest.approx(g["value"], rel=1e-9)
+    assert sorted(w["code"] for w in res["warnings"]) == gold["warnings"]
diff --git a/tests/test_easydiffraction_schema.py b/tests/test_easydiffraction_schema.py
index 2041b99..6574174 100644
--- a/tests/test_easydiffraction_schema.py
+++ b/tests/test_easydiffraction_schema.py
@@ -457,3 +457,39 @@ def test_window_mask_selects_weighted_points_in_range():
     actual_mask = model.payload.window_mask()
 
     np.testing.assert_array_equal(actual_mask, expected_mask)
+
+
+# --- settings per calculator (EB-80) -------------------------------------------------
+
+
+@pytest.mark.parametrize("setting, calculator, suggestion", [
+    ("F d -3 m:1", "crysfml", "F d -3 m:2"),
+    ("P n n n:1", "crysfml", "P n n n:2"),
+    ("R -3 m:R", "cryspy", "R -3 m:H"),
+    ("P 1 1 2", "cryspy", "P 1 2 1"),
+])
+def test_setting_the_calculator_misreads_rejected(setting, calculator, suggestion):
+    from powderline.gateways.easydiffraction.schema import calculator_setting_problem
+
+    why = calculator_setting_problem(setting, calculator)
+    assert why is not None and "EB-80" in why and repr(suggestion) in why
+
+
+@pytest.mark.parametrize("setting, calculator", [("P m -3 m", "crysfml"), ("P m -3 m", "cryspy"),
+                                                 ("F d -3 m:1", "cryspy"), ("C 1 2/m 1", "crysfml")])
+def test_setting_the_calculator_computes_accepted(setting, calculator):
+    from powderline.gateways.easydiffraction.schema import calculator_setting_problem
+
+    assert calculator_setting_problem(setting, calculator) is None
+
+
+def test_setting_rule_reported_at_the_phase():
+    r = _load_fixture("lab6_cryspy_pv.json")
+    r["payload"]["refinement_controls"]["calculator"] = "crysfml"
+    r["payload"]["phases"]["LaB6"]["space_group"] = "P 1 1 2"
+    cell = r["payload"]["phases"]["LaB6"]["unit_cell"]
+    cell["gamma"] = P(95.0)
+    for label, xyz in (("La", (0.0, 0.0, 0.0)), ("B", (0.2021, 0.31, 0.47))):
+        for k, v in zip("xyz", xyz):
+            r["payload"]["phases"]["LaB6"]["atoms"][label][k] = P(v)
+    _fails(r, ("payload", "phases", "LaB6", "space_group"), "easydiffraction_setting")
diff --git a/tests/test_easydiffraction_space_groups.py b/tests/test_easydiffraction_space_groups.py
index 1602de2..ca1b0c5 100644
--- a/tests/test_easydiffraction_space_groups.py
+++ b/tests/test_easydiffraction_space_groups.py
@@ -68,3 +68,20 @@ def test_structure_accepts_the_mapped_setting(xhm, expected):
     assert (s.space_group.coord_system_code.value == code) is is_default
     s.space_group.coord_system_code = code
     assert (s.space_group.name_h_m.value, s.space_group.coord_system_code.value) == (name, code)
+
+
+#: A fixed sample re-verified by computation against the committed support sets (EB-80): defaults,
+#: origin choices, rhombohedral axes, non-default monoclinic and orthorhombic settings, a crash.
+SUPPORT_SAMPLE = ("P m -3 m", "F d -3 m:1", "F d -3 m:2", "R -3 m:H", "R -3 m:R", "C 1 2/m 1", "P 1 1 2",
+                  "P n n n:1", "P n n n:2", "P b n m", "A 1 2 1")
+
+
+def test_support_sets_reverified_on_a_sample():
+    gen = importlib.util.spec_from_file_location("ver", ROOT / "scripts" / "verify_easydiffraction_settings.py")
+    module = importlib.util.module_from_spec(gen)
+    gen.loader.exec_module(module)
+    from powderline.gateways.easydiffraction import space_group_support as support
+    from powderline.gateways.easydiffraction.space_group_table import SPACE_GROUPS
+
+    for xhm, cryspy_ok, crysfml_ok, note in module._verify_chunk([(x, SPACE_GROUPS[x]) for x in SUPPORT_SAMPLE]):
+        assert (cryspy_ok, crysfml_ok) == (xhm in support.CRYSPY_SETTINGS, xhm in support.CRYSFML_SETTINGS), (xhm, note)

From 508f39f040dff7549121965562e4f1c8720b9d06 Mon Sep 17 00:00:00 2001
From: acorrao <95718914+AdamCorrao@users.noreply.github.com>
Date: Fri, 9 Oct 2026 20:47:35 -0400
Subject: [PATCH 04/20] chore(easydiffraction): bump easydiffraction to 0.21.1
 and solve env

---
 pixi.lock | 184 ++++++++++++++++++++++++++++--------------------------
 pixi.toml |   2 +-
 2 files changed, 98 insertions(+), 88 deletions(-)

diff --git a/pixi.lock b/pixi.lock
index 0dd2960..3778c9a 100644
--- a/pixi.lock
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+  - h5py
+  - lmfit
+  - numpy
+  - pandas
+  - pillow
+  - plotly
+  - pooch
+  - pybaselines>=1.1
+  - rich
+  - scipy
+  - sympy
+  - typeguard
+  - typer
+  - uncertainties
+  - varname
+  - build ; extra == 'dev'
+  - codespell ; extra == 'dev'
+  - copier ; extra == 'dev'
+  - docstring-parser-fork!=0.0.15 ; extra == 'dev'
+  - docstripy ; extra == 'dev'
+  - format-docstring ; extra == 'dev'
+  - gitpython ; extra == 'dev'
+  - hypothesis ; extra == 'dev'
+  - interrogate ; extra == 'dev'
+  - jinja2 ; extra == 'dev'
+  - jupyterquiz ; extra == 'dev'
+  - jupytext ; extra == 'dev'
+  - mike ; extra == 'dev'
+  - mkdocs ; extra == 'dev'
+  - mkdocs-autorefs ; extra == 'dev'
+  - mkdocs-jupyter ; extra == 'dev'
+  - mkdocs-markdownextradata-plugin ; extra == 'dev'
+  - mkdocs-material ; extra == 'dev'
+  - mkdocs-plugin-inline-svg ; extra == 'dev'
+  - mkdocstrings-python ; extra == 'dev'
+  - nbmake ; extra == 'dev'
+  - nbqa ; extra == 'dev'
+  - nbstripout ; extra == 'dev'
+  - pre-commit ; extra == 'dev'
+  - pydoclint ; extra == 'dev'
+  - pytest ; extra == 'dev'
+  - pytest-benchmark ; extra == 'dev'
+  - pytest-cov ; extra == 'dev'
+  - pytest-randomly ; extra == 'dev'
+  - pytest-xdist ; extra == 'dev'
+  - pyyaml ; extra == 'dev'
+  - radon ; extra == 'dev'
+  - ruff ; extra == 'dev'
+  - spdx-headers ; extra == 'dev'
+  - validate-pyproject[all] ; extra == 'dev'
+  - versioningit ; extra == 'dev'
+  requires_python: '>=3.12'
 - pypi: https://files.pythonhosted.org/packages/0c/ab/6e5080ee374f875296c4243c381bbdef97a9ac39c6e3ce1d5f7d42cb78d6/frozenlist-1.8.0-cp313-cp313-macosx_11_0_arm64.whl
   name: frozenlist
   version: 1.8.0
@@ -17567,74 +17640,6 @@ packages:
   - sphinx ; extra == 'dev'
   - versioningit ; extra == 'dev'
   requires_python: '>=3.10'
-- pypi: https://files.pythonhosted.org/packages/84/2f/fefe364d846c15c1e69ed8996d4baec8065932dfdcac4feaf81124564e8c/easydiffraction-0.20.1-py3-none-any.whl
-  name: easydiffraction
-  version: 0.20.1
-  sha256: 7fe5b610682b5cf0212ba3fc627c4685e1261ab59a8d2cc2a7d0bd986f752488
-  requires_dist:
-  - asciichartpy
-  - asteval
-  - bumps
-  - crysfml>=0.8.0
-  - cryspy>=0.13.0
-  - darkdetect
-  - dfo-ls
-  - diffpy-pdffit2
-  - diffpy-utils
-  - emcee
-  - gemmi
-  - h5py
-  - lmfit
-  - numpy
-  - pandas
-  - pillow
-  - plotly
-  - pooch
-  - pybaselines>=1.1
-  - rich
-  - scipy
-  - sympy
-  - typeguard
-  - typer
-  - uncertainties
-  - varname
-  - build ; extra == 'dev'
-  - codespell ; extra == 'dev'
-  - copier ; extra == 'dev'
-  - docstring-parser-fork!=0.0.15 ; extra == 'dev'
-  - docstripy ; extra == 'dev'
-  - format-docstring ; extra == 'dev'
-  - gitpython ; extra == 'dev'
-  - hypothesis ; extra == 'dev'
-  - interrogate ; extra == 'dev'
-  - jinja2 ; extra == 'dev'
-  - jupyterquiz ; extra == 'dev'
-  - jupytext ; extra == 'dev'
-  - mike ; extra == 'dev'
-  - mkdocs ; extra == 'dev'
-  - mkdocs-autorefs ; extra == 'dev'
-  - mkdocs-jupyter ; extra == 'dev'
-  - mkdocs-markdownextradata-plugin ; extra == 'dev'
-  - mkdocs-material ; extra == 'dev'
-  - mkdocs-plugin-inline-svg ; extra == 'dev'
-  - mkdocstrings-python ; extra == 'dev'
-  - nbmake ; extra == 'dev'
-  - nbqa ; extra == 'dev'
-  - nbstripout ; extra == 'dev'
-  - pre-commit ; extra == 'dev'
-  - pydoclint ; extra == 'dev'
-  - pytest ; extra == 'dev'
-  - pytest-benchmark ; extra == 'dev'
-  - pytest-cov ; extra == 'dev'
-  - pytest-randomly ; extra == 'dev'
-  - pytest-xdist ; extra == 'dev'
-  - pyyaml ; extra == 'dev'
-  - radon ; extra == 'dev'
-  - ruff ; extra == 'dev'
-  - spdx-headers ; extra == 'dev'
-  - validate-pyproject[all] ; extra == 'dev'
-  - versioningit ; extra == 'dev'
-  requires_python: '>=3.12'
 - pypi: https://files.pythonhosted.org/packages/86/e4/62a06b7e87c4246ac76b7c2da136f972eb4a3a1fc94abb07e7022d6fdb0a/yarl-1.24.5-cp313-cp313-win_amd64.whl
   name: yarl
   version: 1.24.5
@@ -17824,6 +17829,11 @@ packages:
   version: 1.8.0
   sha256: 878be833caa6a3821caf85eb39c5ba92d28e85df26d57afb06b35b2efd937231
   requires_python: '>=3.9'
+- pypi: https://files.pythonhosted.org/packages/ee/86/032133892a5de43b5a98200b01aadcad68cc255e274a762f08b8a76d2912/filelock-4.1.0-py3-none-any.whl
+  name: filelock
+  version: 4.1.0
+  sha256: 2ce9818e3e2d8f284c1a964414447ef148d42a5fd5e2a477a7118e574b293ec1
+  requires_python: '>=3.10'
 - pypi: https://files.pythonhosted.org/packages/f2/f2/728f041460f1b9739b85ee23b45fa5a505962ea11fd85bdbe2a02b021373/darkdetect-0.8.0-py3-none-any.whl
   name: darkdetect
   version: 0.8.0
diff --git a/pixi.toml b/pixi.toml
index bbf1f49..0ddd114 100644
--- a/pixi.toml
+++ b/pixi.toml
@@ -85,7 +85,7 @@ python = ">=3.12"                 # easydiffraction floor; default env stays >=3
 "diffpy.pdffit2" = "*"            # from conda-forge: its PyPI sdist needs GSL to build
 
 [feature.easydiff.pypi-dependencies]
-easydiffraction = ">=0.20.1,<0.21"
+easydiffraction = "==0.21.1"
 
 [environments]
 easydiff = ["easydiff"]

From e2408f3b469b5ca1f30f5952677ad754ef4c2783 Mon Sep 17 00:00:00 2001
From: acorrao <95718914+AdamCorrao@users.noreply.github.com>
Date: Fri, 9 Oct 2026 20:59:26 -0400
Subject: [PATCH 05/20] chore(easydiffraction): supported version ==0.21.1
 (A116)

Follows the maintainer's pixi.toml/lock bump (508f39f). ENGINE_VERSION_SPEC
moves from ">=0.20.1,<0.21" to "==0.21.1"; the version tests fake 0.20.1
(now outside the spec) and 0.21.1; the native tests no longer bypass the
version check.

The legacy LaB6 example's Rwp is unchanged (0.20.1 9.633040 %, 0.21.1
9.633031 %): prof_wr_factor was already 1/sigma^2-weighted; 0.21.0's #224
fixed the printed table's weighted R only (EB-81, devkit).

easydiff env (0.21.1): test_easydiff_* test_easydiffraction_* test_gateways
test_phase_canary 226 passed, 2 skipped.

Assisted-by: claude-code:claude-opus-5-5
---
 src/powderline/gateways/easydiffraction/gateway.py |  2 +-
 tests/test_easydiffraction_native.py               | 14 +++++++-------
 tests/test_gateways.py                             | 12 ++++++------
 3 files changed, 14 insertions(+), 14 deletions(-)

diff --git a/src/powderline/gateways/easydiffraction/gateway.py b/src/powderline/gateways/easydiffraction/gateway.py
index 03abba2..22d2bdb 100644
--- a/src/powderline/gateways/easydiffraction/gateway.py
+++ b/src/powderline/gateways/easydiffraction/gateway.py
@@ -23,7 +23,7 @@
 
 NAME = "easydiffraction"
 #: Supported easydiffraction versions (A41/A44); mirrors the pixi pin.
-ENGINE_VERSION_SPEC = ">=0.20.1,<0.21"
+ENGINE_VERSION_SPEC = "==0.21.1"
 #: Workflows served: the native schema, and the 0.26.0 name until re/07 removes it (no SPF, A13.3).
 WORKFLOWS = (*schema.SCHEMA_NAMES, "GSASII_Rietveld")
 #: pixi environment providing easydiffraction + how to install it (renamed in re/08, A42).
diff --git a/tests/test_easydiffraction_native.py b/tests/test_easydiffraction_native.py
index 0307bce..2559879 100644
--- a/tests/test_easydiffraction_native.py
+++ b/tests/test_easydiffraction_native.py
@@ -47,7 +47,7 @@ def lab6_crysfml_tch_result(tmp_path_factory):
     """Run lab6_crysfml_tch.json once; return result dict."""
     recipe = _load_fixture("lab6_crysfml_tch.json")
     out = tmp_path_factory.mktemp("lab6_crysfml_tch")
-    return gateway.run(recipe, str(out), allow_unsupported_engine_version=True)
+    return gateway.run(recipe, str(out))
 
 
 @pytest.fixture(scope="module")
@@ -55,7 +55,7 @@ def lab6_cryspy_pv_result(tmp_path_factory):
     """Run lab6_cryspy_pv.json once; return result dict."""
     recipe = _load_fixture("lab6_cryspy_pv.json")
     out = tmp_path_factory.mktemp("lab6_cryspy_pv")
-    return gateway.run(recipe, str(out), allow_unsupported_engine_version=True)
+    return gateway.run(recipe, str(out))
 
 
 @pytest.fixture(scope="module")
@@ -63,7 +63,7 @@ def lab6_slots_simulation_result(tmp_path_factory):
     """Run lab6_slots_simulation.json once; return result dict."""
     recipe = _load_fixture("lab6_slots_simulation.json")
     out = tmp_path_factory.mktemp("lab6_slots_simulation")
-    return gateway.run(recipe, str(out), allow_unsupported_engine_version=True)
+    return gateway.run(recipe, str(out))
 
 
 @pytest.fixture(scope="module")
@@ -588,7 +588,7 @@ def test_run_simulation_phase_scale_zero_warning(tmp_path):
     recipe = _load_fixture("lab6_slots_simulation.json")
     recipe["payload"]["phases"]["LaB6"]["scale"] = [0.0, False, None, None]
 
-    result = gateway.run(recipe, str(tmp_path), allow_unsupported_engine_version=True)
+    result = gateway.run(recipe, str(tmp_path))
     warnings = [w for w in result["warnings"] if w["code"] == "easydiffraction_phase_contributes_nothing"]
     assert len(warnings) == 1
     assert warnings[0]["field_path"] == "payload.phases.LaB6"
@@ -601,7 +601,7 @@ def test_run_parameter_at_limit_warning(tmp_path):
     for axis in ("a", "b", "c"):
         recipe["payload"]["phases"]["LaB6"]["unit_cell"][axis] = [4.15682, True, None, 4.157]
 
-    result = gateway.run(recipe, str(tmp_path), allow_unsupported_engine_version=True)
+    result = gateway.run(recipe, str(tmp_path))
     warnings = [w for w in result["warnings"] if w["code"] == "easydiffraction_parameter_at_limit"]
     assert len(warnings) >= 1
     assert any("payload.phases.LaB6.unit_cell.a" in w["field_path"] for w in warnings)
@@ -611,7 +611,7 @@ def test_run_max_iterations_3_fit_not_converged(tmp_path):
     """max_iterations = 3 (lmfit max_nfev) stops lmfit unconverged: a success with the not-converged warning."""
     recipe = _load_fixture("lab6_crysfml_tch.json")
     recipe["payload"]["refinement_controls"]["max_iterations"] = 3
-    result = gateway.run(recipe, str(tmp_path), allow_unsupported_engine_version=True)
+    result = gateway.run(recipe, str(tmp_path))
     assert result["success"] is True
     assert result["engine_details"]["fit_success"] is False
     warnings = [w for w in result["warnings"] if w["code"] == "easydiffraction_fit_not_converged"]
@@ -639,7 +639,7 @@ def with_nan(self):
 def test_run_validate_only(tmp_path):
     """validate_only returns method 'validate_only' without importing easydiffraction's runtime."""
     recipe = _load_fixture("lab6_crysfml_tch.json")
-    result = gateway.run(recipe, str(tmp_path), validate_only=True, allow_unsupported_engine_version=True)
+    result = gateway.run(recipe, str(tmp_path), validate_only=True)
 
     assert result["method"] == "validate_only"
     assert result["success"] is True
diff --git a/tests/test_gateways.py b/tests/test_gateways.py
index 7eda0ca..aa8ee6d 100644
--- a/tests/test_gateways.py
+++ b/tests/test_gateways.py
@@ -56,7 +56,7 @@ def isolated_registry():
     [
         (gsasii_gateway, "==5.7.9"),
         (topas_gateway, ">=7,<8"),
-        (easydiff_gateway, ">=0.20.1,<0.21"),
+        (easydiff_gateway, "==0.21.1"),
     ],
 )
 def test_engine_version_spec_parses_and_matches_capabilities(gateway_module, expected_spec):
@@ -290,8 +290,8 @@ def test_topas_validate_only_skips_version_check(tmp_path, monkeypatch):
 
 
 def test_easydiff_version_out_of_range_raises(tmp_path, monkeypatch):
-    """When installed_engine_version() returns '0.21.0', run() raises EngineVersionError."""
-    monkeypatch.setattr(easydiff_gateway, "installed_engine_version", lambda: "0.21.0")
+    """When installed_engine_version() returns '0.20.1' (the previous pin), run() raises EngineVersionError."""
+    monkeypatch.setattr(easydiff_gateway, "installed_engine_version", lambda: "0.20.1")
     from powderline.gateways.easydiffraction import engine
 
     fake_run = Mock()
@@ -303,8 +303,8 @@ def test_easydiff_version_out_of_range_raises(tmp_path, monkeypatch):
 
 
 def test_easydiff_version_in_range_calls_engine(tmp_path, monkeypatch):
-    """When installed_engine_version() returns '0.20.1', run() calls the engine."""
-    monkeypatch.setattr(easydiff_gateway, "installed_engine_version", lambda: "0.20.1")
+    """When installed_engine_version() returns '0.21.1', run() calls the engine."""
+    monkeypatch.setattr(easydiff_gateway, "installed_engine_version", lambda: "0.21.1")
     from powderline.gateways.easydiffraction import engine
 
     fake_run = Mock(return_value={})
@@ -349,7 +349,7 @@ def test_easydiff_not_installed_validate_only_does_not_raise(tmp_path, monkeypat
 def test_easydiff_installed_version_satisfies_spec():
     """When easydiffraction is installed, its version satisfies ENGINE_VERSION_SPEC.
 
-    easydiffraction 0.20.1 has no ``__version__``; its own runtime version source
+    easydiffraction (0.20.1, 0.21.1) has no ``__version__``; its own runtime version source
     is ``utils.package_version`` (distribution metadata), which must agree.
     """
     from easydiffraction.utils.utils import package_version

From b9af5c8cc510607f98f9f9ab2ddbf2e1207b50a5 Mon Sep 17 00:00:00 2001
From: acorrao <95718914+AdamCorrao@users.noreply.github.com>
Date: Fri, 9 Oct 2026 22:05:06 -0400
Subject: [PATCH 06/20] fix(easydiffraction): anisotropic ADPs reach the engine
 (EB-23, A169)

- Uaniso with calculator crysfml is a validation error: easydiffraction
  hands CrysFML only B = 8 pi^2 Ueq, so the tensor would have no effect.
- The builder hands easydiffraction the anisotropic atoms first. In
  easydiffraction 0.21.1 the CrysPy update during a fit writes a refined
  tensor into the column of its place among the anisotropic atoms, not its
  own (_update_aniso_beta), so an anisotropic atom after an isotropic one
  kept its starting tensor and lmfit reported it had no effect (EB-86).
  Reports keep the recipe's atom order.
- A127 test: with every refinable flagged, each free parameter changes the
  pattern computed on lmfit's own update path (both calculators); without
  the reordering it names B's U11 and U22. A CrysPy fit refines B's Uij
  with ESDs.

Assisted-by: claude-code:claude-opus-5-5
---
 .../easydiffraction/native_builder.py         | 12 ++-
 .../gateways/easydiffraction/schema.py        | 11 +++
 tests/test_easydiffraction_native.py          | 90 +++++++++++++++++++
 tests/test_easydiffraction_schema.py          | 20 +++++
 4 files changed, 132 insertions(+), 1 deletion(-)

diff --git a/src/powderline/gateways/easydiffraction/native_builder.py b/src/powderline/gateways/easydiffraction/native_builder.py
index fdf02e6..c69b67e 100644
--- a/src/powderline/gateways/easydiffraction/native_builder.py
+++ b/src/powderline/gateways/easydiffraction/native_builder.py
@@ -16,6 +16,11 @@
   ``fit_min``/``fit_max``; a ``null`` side keeps easydiffraction's physical
   limit, which the minimizer applies (A157 B4, EB-71). Fixed parameters are
   never freed (F2).
+- **Atom order**: anisotropic atoms are handed over first (A169). easydiffraction
+  0.21.1's CrysPy update during a fit writes a refined anisotropic tensor into
+  the column of its place among the anisotropic atoms, not its own, so an
+  anisotropic atom after an isotropic one would keep its starting tensor
+  (EB-86). Order is not physics; everything is keyed by label.
 - **Checks after the build** (errors, never substitutions): easydiffraction's
   multiplicity of every atom equals core's and no coordinate moved (EB-47);
   with CrysPy, an atom on a special position with a free coordinate is
@@ -120,6 +125,11 @@ def _set(obj, name: str, value) -> None:
     setattr(obj, name, value)
 
 
+def engine_atom_order(phase) -> list[tuple[str, object]]:
+    """The phase's ``(label, atom)`` pairs in the order handed to easydiffraction: anisotropic first (A169, EB-86)."""
+    return sorted(phase.atoms.items(), key=lambda item: item[1].Uaniso is None)  # stable: recipe order otherwise
+
+
 def build_project(model) -> Build:
     """The easydiffraction project for a validated ``easydiffraction.rietveld`` model (see the module docstring)."""
     from easydiffraction import ExperimentFactory, Project, StructureFactory
@@ -176,7 +186,7 @@ def build_project(model) -> Build:
             s.space_group.coord_system_code = code
         for member, attr in _CELL.items():
             _set(s.cell, attr, getattr(phase.unit_cell, member).value)
-        for label, atom in phase.atoms.items():
+        for label, atom in engine_atom_order(phase):
             s.atom_sites.create(id=label, type_symbol=atom.element, fract_x=atom.x.value, fract_y=atom.y.value,
                                 fract_z=atom.z.value, occupancy=atom.occupancy.value)
             site = s.atom_sites[label]
diff --git a/src/powderline/gateways/easydiffraction/schema.py b/src/powderline/gateways/easydiffraction/schema.py
index 970ac99..9d72ece 100644
--- a/src/powderline/gateways/easydiffraction/schema.py
+++ b/src/powderline/gateways/easydiffraction/schema.py
@@ -36,6 +36,8 @@
   easydiffraction replaces a smaller sigma with 1.0 silently (A159);
 - the peak type must be one the calculator computes; ``cutoff_fwhm`` is a
   CrysPy setting (CrysFML ignores it) (A162, A127 principle);
+- ``Uaniso`` needs the cryspy calculator: easydiffraction hands CrysFML only
+  B = 8 pi^2 Ueq, so the tensor would have no effect (EB-23, A127 principle);
 - the Kα2 wavelength and its intensity ratio are stated together;
 - simulation = no refine flag set (lmfit is not run).
 """
@@ -484,6 +486,15 @@ def _easydiffraction_payload(self) -> "RietveldPayload":
             if why is not None:
                 problems.append(_error("easydiffraction_setting", "{why}", ("phases", name, "space_group"),
                                        phase.space_group, why=why))
+            if calculator == "crysfml":
+                for label, atom in phase.atoms.items():
+                    if atom.Uaniso is not None:
+                        problems.append(_error(
+                            "easydiffraction_uaniso_crysfml",
+                            "the crysfml calculator does not use anisotropic ADPs: easydiffraction hands CrysFML "
+                            "B = 8 pi^2 Ueq (the trace / 3) and the tensor has no effect (EB-23); state Uiso, or "
+                            "use the cryspy calculator",
+                            ("phases", name, "atoms", label, "Uaniso"), atom.Uaniso.model_dump()))
         profile = self.instrument.broadening
         if profile.peak_type not in CALCULATOR_PEAK_TYPES[calculator]:
             problems.append(_error(
diff --git a/tests/test_easydiffraction_native.py b/tests/test_easydiffraction_native.py
index 2559879..57cea2a 100644
--- a/tests/test_easydiffraction_native.py
+++ b/tests/test_easydiffraction_native.py
@@ -421,6 +421,96 @@ def test_builder_eb77_crysfml_accepts_both_orientations():
         assert build is not None
 
 
+def _b_uaniso(recipe: dict, refine: bool = False) -> dict:
+    """LaB6's B (6f, x 1/2 1/2) anisotropic: U22 = U33 tied, no cross terms (site symmetry 4mm)."""
+    b = recipe["payload"]["phases"]["LaB6"]["atoms"]["B"]
+    b.pop("Uiso")
+    b["ADP"] = "Uaniso"
+    b["Uaniso"] = {k: [0.009 if k in ("U11", "U22", "U33") else 0.0, refine and k in ("U11", "U22", "U33"), None, None]
+                   for k in ("U11", "U22", "U33", "U12", "U13", "U23")}
+    return recipe
+
+
+def test_builder_anisotropic_atoms_handed_first():
+    """easydiffraction gets the anisotropic atoms first (A169, EB-86); the recipe lists La (Uiso) before B."""
+    build = native_builder.build_project(schema.validate_recipe(_b_uaniso(_load_fixture("lab6_cryspy_pv.json"))))
+    assert [a.id.value for a in build.structures["LaB6"].atom_sites] == ["B", "La"]
+    build = native_builder.build_project(schema.validate_recipe(_load_fixture("lab6_cryspy_pv.json")))
+    assert [a.id.value for a in build.structures["LaB6"].atom_sites] == ["La", "B"]  # recipe order otherwise
+
+
+def _everything_refined(calculator: str) -> dict:
+    """A LaB6 recipe with every refinable slot of the calculator's peak type flagged (cubic: a, b, c one group)."""
+    if calculator == "cryspy":
+        recipe = _b_uaniso(_load_fixture("lab6_slots_simulation.json"), refine=True)
+    else:
+        recipe = _load_fixture("lab6_crysfml_tch.json")
+        recipe["payload"]["instrument"]["corrections"].update(
+            {"calib_sample_displacement": [0.001, True, None, None], "calib_sample_transparency": [-0.0005, True, None, None]})
+        recipe["payload"]["instrument"]["absorption"] = {"type": "cylinder-hewat", "mu_r": [0.3, True, None, None]}
+    p = recipe["payload"]
+    inst = p["instrument"]
+    for q in (inst["radiation"]["setup_wavelength"], inst["absorption"]["mu_r"], *inst["corrections"].values(),
+              *inst["broadening"]["parameters"].values()):
+        q[1] = True
+    p["background"] = {"chebyshev": {"num_coefficients": 3, "coefficients": [30.0, 0.6, 0.7], "refine_flag": True}}
+    phase = p["phases"]["LaB6"]
+    phase["scale"][1] = True
+    for k in ("a", "b", "c"):
+        phase["unit_cell"][k][1] = True
+    phase["atoms"]["B"]["x"][1] = True
+    for atom in phase["atoms"].values():
+        atom["occupancy"][1] = True
+        if "Uiso" in atom:
+            atom["Uiso"][1] = True
+    return recipe
+
+
+@pytest.mark.parametrize("calculator", ["cryspy", "crysfml"])
+def test_every_free_parameter_changes_the_pattern_the_minimizer_sees(calculator):
+    """A127 principle: each parameter the builder frees changes the pattern computed on lmfit's own path.
+
+    Each value is moved the way the minimizer moves it and the pattern recomputed the way its residual
+    function does (structures, then the experiment, ``called_by_minimizer``): ``analysis.calculate()``
+    rebuilds everything and so hides an update bug such as EB-86.
+    """
+    from easydiffraction.analysis.fitting import intensity_category_for
+
+    model = schema.validate_recipe(_everything_refined(calculator))
+    build = native_builder.build_project(model)
+    build.project.analysis.calculate()  # the calculator's cached state, as at the start of a fit
+
+    def minimizer_pattern():
+        for s in build.structures.values():
+            s._update_categories(called_by_minimizer=True)
+        build.experiment._update_categories(called_by_minimizer=True)
+        return np.array(intensity_category_for(build.experiment).intensity_calc, dtype=float)
+
+    y0 = minimizer_pattern()
+    assert len(build.free) == parameters_requested(model)
+    dead = []
+    for fp in build.free:
+        v0 = float(fp.parameter.value)
+        fp.parameter._set_value_from_minimizer(v0 + (0.01 if fp.category == "atom_xyz" else max(abs(v0) * 0.1, 1e-3)))
+        if not np.max(np.abs(minimizer_pattern() - y0)) > 1e-10 * np.max(np.abs(y0)):
+            dead.append(fp.path)
+        fp.parameter._set_value_from_minimizer(v0)
+    assert not dead, f"no effect on lmfit's path: {dead}"
+
+
+def test_run_cryspy_refines_uaniso(tmp_path):
+    """A refined Uij is varied and moves with CrysPy although La (Uiso) precedes B in the recipe (A169, EB-86)."""
+    result = gateway.run(_b_uaniso(_load_fixture("lab6_cryspy_pv.json"), refine=True), str(tmp_path))
+    d = result["engine_details"]
+    assert result["success"] and d["fit_success"], d
+    assert d["parameters_varied"] == d["parameters_requested"]
+    rows = result["refined_parameters"].set_index("parameter_name")
+    for name in ("LaB6_B_U11", "LaB6_B_U22"):
+        assert abs(rows.loc[name, "value"] - 0.009) > 1e-5
+        assert np.isfinite(rows.loc[name, "esd"])
+    assert rows.loc["LaB6_B_U11", "atom_idx"] == 1  # reports keep the recipe's atom order
+
+
 def test_matches_template_unit_cases():
     """Unit tests for _matches_template."""
     from powderline.gateways.easydiffraction.native_builder import _matches_template
diff --git a/tests/test_easydiffraction_schema.py b/tests/test_easydiffraction_schema.py
index 6574174..138a20e 100644
--- a/tests/test_easydiffraction_schema.py
+++ b/tests/test_easydiffraction_schema.py
@@ -310,6 +310,26 @@ def test_cutoff_fwhm_with_cryspy_accepted():
     validate_recipe(r)
 
 
+def _b_uaniso(r: dict, u11: float = 0.009) -> dict:
+    """LaB6's B (6f, x 1/2 1/2) with an anisotropic tensor respecting its site symmetry (U22 = U33, no cross terms)."""
+    b = r["payload"]["phases"]["LaB6"]["atoms"]["B"]
+    b.pop("Uiso")
+    b["ADP"] = "Uaniso"
+    b["Uaniso"] = {"U11": P(u11), "U22": P(0.009), "U33": P(0.009), "U12": P(0.0), "U13": P(0.0), "U23": P(0.0)}
+    return r
+
+
+def test_uaniso_with_crysfml_rejected():
+    """CrysFML is handed B = 8 pi^2 Ueq only, so the tensor would have no effect (EB-23)."""
+    r = _b_uaniso(_load_fixture("lab6_crysfml_tch.json"))
+    errors = _fails(r, ("payload", "phases", "LaB6", "atoms", "B", "Uaniso"), "easydiffraction_uaniso_crysfml")
+    assert len(errors) == 1
+
+
+def test_uaniso_with_cryspy_accepted():
+    validate_recipe(_b_uaniso(_load_fixture("lab6_cryspy_pv.json"), u11=0.03))
+
+
 # --- per-type parameter sets (test 8) -----------------------------------------------
 
 

From 4ff6e364d57b8b84db277ff9a21f72933049f522 Mon Sep 17 00:00:00 2001
From: acorrao <95718914+AdamCorrao@users.noreply.github.com>
Date: Fri, 9 Oct 2026 22:05:06 -0400
Subject: [PATCH 07/20] docs(easydiffraction): the not-converged warning names
 its likely causes (A166)

The run stays a success with the values reported; the warning now says so
and points at too few iterations or poorly conditioned parameters.

Assisted-by: claude-code:claude-opus-5-5
---
 src/powderline/gateways/easydiffraction/native_run.py | 8 +++++---
 1 file changed, 5 insertions(+), 3 deletions(-)

diff --git a/src/powderline/gateways/easydiffraction/native_run.py b/src/powderline/gateways/easydiffraction/native_run.py
index d97adcd..d1c25bb 100644
--- a/src/powderline/gateways/easydiffraction/native_run.py
+++ b/src/powderline/gateways/easydiffraction/native_run.py
@@ -24,8 +24,8 @@
   ``easydiffraction_parameters_not_varied`` (A128),
   ``easydiffraction_parameter_at_limit`` (A157 B4: PowderLine's own check
   against the limits acting in the fit), ``easydiffraction_phase_contributes_nothing``
-  (A157 B7), ``easydiffraction_fit_not_converged`` (lmfit stopped without
-  success), ``easydiffraction_reflections_not_available`` (CrysFML).
+  (A157 B7), ``easydiffraction_fit_not_converged`` (informative, A166: lmfit stopped without
+  success; the values are reported), ``easydiffraction_reflections_not_available`` (CrysFML, A165).
 
 Runtime layer: imports easydiffraction.
 """
@@ -89,7 +89,9 @@ def run_native(model, output_dir, *, validated_warnings: list | None = None) ->
         if not results.success:
             warnings.append(StructuredWarning(
                 code="easydiffraction_fit_not_converged",
-                message=f"lmfit stopped without converging: {results.message}",
+                message=(f"lmfit stopped without converging ({results.message}); the values are reported as "
+                         "they stand. Likely causes: too few iterations (max_iterations) or poorly conditioned "
+                         "parameters (strong correlations, a parameter without effect); check the ESDs"),
                 field_path="payload.refinement_controls"))
     return build_result(model, build, out, warnings, elapsed=time.time() - t0, fit_info=fit_info)
 

From 8c3b598909420fd8d9fe0e4527ba697bbe6382b9 Mon Sep 17 00:00:00 2001
From: acorrao <95718914+AdamCorrao@users.noreply.github.com>
Date: Fri, 9 Oct 2026 22:15:11 -0400
Subject: [PATCH 08/20] fix(easydiffraction): verify each calculator's settings
 on its own (A170)

The generator tested CrysFML only where CrysPy passed, so a setting CrysPy
crashes on or computes as another hand was refused for CrysFML too.

- CrysPy: per-reflection F^2 against the ITC reference, unchanged (strict:
  sensitive to the hand; P 31, which CrysPy computes with P 32's operators,
  stays refused).
- CrysFML: its pattern against its own pattern of the orbit written out in
  P 1 (no symmetry handling involved); an engine error fails that
  calculator only.

Regenerated support: CrysPy 437 (unchanged), CrysFML 227 -> 230
(+ P 31, P 6/m, F d -3 c:2). The sample test re-verifies those three.
Passes R < 1e-4, failures >= 0.11 for CrysFML; R_PASS 0.03 unchanged.

Assisted-by: claude-code:claude-opus-5-5
---
 scripts/verify_easydiffraction_settings.py    | 76 ++++++++++++-------
 .../easydiffraction/space_group_support.py    | 12 ++-
 tests/test_easydiffraction_schema.py          | 11 ++-
 tests/test_easydiffraction_space_groups.py    |  5 +-
 4 files changed, 69 insertions(+), 35 deletions(-)

diff --git a/scripts/verify_easydiffraction_settings.py b/scripts/verify_easydiffraction_settings.py
index 14c85d5..ecd7c35 100644
--- a/scripts/verify_easydiffraction_settings.py
+++ b/scripts/verify_easydiffraction_settings.py
@@ -3,15 +3,20 @@
 For every entry of ``space_group_table.SPACE_GROUPS``: one Fe atom at a general
 position (0.137, 0.271, 0.389) in a cell of the setting's crystal system.
 
+Each calculator is verified on its own (A170):
+
 - CrysPy: per-reflection F^2 against a reference computed here (the orbit
-  expanded with gemmi's operations of the canonical setting, IT92 form factors,
-  isotropic Debye-Waller), R after a least-squares scale.
-- CrysFML (no reflection list): its calculated pattern against CrysPy's, same
-  pseudo-Voigt profile, R after a least-squares scale; run only where CrysPy
-  passed.
-
-A setting passes with R < ``R_PASS`` (passes are R <= 0.009, failures >= 0.075 for
-easydiffraction 0.21.1; a failure means a misread setting). The result is written to
+  expanded with gemmi's operations of the canonical setting, i.e. the ITC
+  operators; IT92 form factors, isotropic Debye-Waller), R after a least-squares
+  scale. Sensitive to the hand: CrysPy computes P 31 with P 32's operators (same
+  powder pattern, the other hand per reflection), so P 31 fails.
+- CrysFML (no reflection list, operators not exposed): its calculated pattern
+  against its own pattern of the same orbit written out in P 1 (no symmetry
+  handling involved), same pseudo-Voigt profile, R after a least-squares scale.
+
+A setting passes with R < ``R_PASS`` (easydiffraction 0.21.1: CrysPy passes R <= 0.009,
+failures >= 0.075; CrysFML passes R < 1e-4, failures >= 0.11; a failure means a misread
+setting). An engine error fails that calculator only (EB-84: the 53 crashes are CrysPy's). The result is written to
 ``src/powderline/gateways/easydiffraction/space_group_support.py``, which the schema
 uses so that validation needs no easydiffraction. About an hour; ``--jobs N`` runs
 N processes. ``--check XHM ...`` re-verifies only the named settings against the
@@ -60,12 +65,18 @@ def cell_for(sg: gemmi.SpaceGroup) -> tuple:
     return _CELLS[system]
 
 
-def reference_f2(sg: gemmi.SpaceGroup, cell: tuple, hkls) -> np.ndarray:
+def orbit(sg: gemmi.SpaceGroup) -> list[np.ndarray]:
+    """The general position ``XYZ``'s orbit under gemmi's (ITC) operations, each point once, in [0, 1)."""
     pts = []
     for op in sg.operations():
         q = np.mod(np.array(op.apply_to_xyz(list(XYZ)), dtype=float), 1.0)
         if not any(np.allclose(np.mod(q - r + 0.5, 1.0) - 0.5, 0, atol=1e-9) for r in pts):
             pts.append(q)
+    return pts
+
+
+def reference_f2(sg: gemmi.SpaceGroup, cell: tuple, hkls) -> np.ndarray:
+    pts = orbit(sg)
     uc = gemmi.UnitCell(*cell)
     out = []
     for hkl in hkls:
@@ -76,7 +87,7 @@ def reference_f2(sg: gemmi.SpaceGroup, cell: tuple, hkls) -> np.ndarray:
     return np.array(out)
 
 
-def _experiment(name: str, code: str, cell: tuple, calculator: str, data_path: Path):
+def _experiment(name: str, code: str, cell: tuple, calculator: str, data_path: Path, atoms=(XYZ,)):
     from easydiffraction import ExperimentFactory, Project, StructureFactory
 
     s = StructureFactory.from_scratch(name="t")
@@ -85,9 +96,12 @@ def _experiment(name: str, code: str, cell: tuple, calculator: str, data_path: P
         s.space_group.coord_system_code = code
     for k, v in zip(("length_a", "length_b", "length_c", "angle_alpha", "angle_beta", "angle_gamma"), cell):
         setattr(s.cell, k, v)
-    s.atom_sites.create(id="Fe1", type_symbol="Fe", fract_x=XYZ[0], fract_y=XYZ[1], fract_z=XYZ[2], occupancy=1.0)
-    s.atom_sites["Fe1"].adp_type = "Uiso"
-    s.atom_sites["Fe1"].adp_iso = U
+    for i, xyz in enumerate(atoms):
+        label = f"Fe{i + 1}"
+        s.atom_sites.create(id=label, type_symbol="Fe", fract_x=float(xyz[0]), fract_y=float(xyz[1]),
+                            fract_z=float(xyz[2]), occupancy=1.0)
+        s.atom_sites[label].adp_type = "Uiso"
+        s.atom_sites[label].adp_iso = U
     e = ExperimentFactory.from_data_path(name="e", data_path=str(data_path), sample_form="powder",
                                          beam_mode="constant wavelength", radiation_probe="xray",
                                          scattering_type="bragg")
@@ -109,29 +123,34 @@ def _ls_r(a: np.ndarray, b: np.ndarray) -> float:
     return float(np.sum(np.abs(a - s * b)) / np.sum(np.abs(s * b)))
 
 
+def _pattern(experiment) -> np.ndarray:
+    arrays = experiment.data.fit_data_arrays()
+    return np.asarray(arrays["calc"]) - np.asarray(arrays["bkg"])
+
+
 def verify(xhm: str, entry: tuple, data_path: Path) -> tuple[bool, bool, str]:
-    """``(cryspy_ok, crysfml_ok, note)`` for one setting."""
+    """``(cryspy_ok, crysfml_ok, note)`` for one setting; each calculator on its own (A170)."""
     name, code, _default = entry
     sg = gemmi.find_spacegroup_by_name(xhm)
     cell = cell_for(sg)
     try:
-        ec = _experiment(name, code, cell, "cryspy", data_path)
-        r = ec.refln
+        r = _experiment(name, code, cell, "cryspy", data_path).refln
         hkl = [(int(h), int(k), int(l)) for h, k, l in zip(r.index_h, r.index_k, r.index_l)]
         fc = np.array(r.f_squared_calc, dtype=float)
         fr = reference_f2(sg, cell, hkl)
         keep = fr > 1e-6 * fr.max()
         r_cryspy = _ls_r(fc[keep], fr[keep])
-        if r_cryspy >= R_PASS:
-            return False, False, f"cryspy R={r_cryspy:.3f}"
-        arrays = ec.data.fit_data_arrays()
-        y_cryspy = np.asarray(arrays["calc"]) - np.asarray(arrays["bkg"])
-        ef = _experiment(name, code, cell, "crysfml", data_path)
-        arrays = ef.data.fit_data_arrays()
-        r_crysfml = _ls_r(np.asarray(arrays["calc"]) - np.asarray(arrays["bkg"]), y_cryspy)
-        return True, r_crysfml < R_PASS, f"cryspy R={r_cryspy:.3f}, crysfml R={r_crysfml:.3f}"
+        cryspy_ok, cryspy_note = r_cryspy < R_PASS, f"cryspy R={r_cryspy:.3f}"
     except Exception as exc:  # noqa: BLE001  an engine crash means the setting is unusable
-        return False, False, f"{type(exc).__name__}: {str(exc)[:80]}"
+        cryspy_ok, cryspy_note = False, f"cryspy {type(exc).__name__}: {str(exc)[:60]}"
+    try:
+        y_setting = _pattern(_experiment(name, code, cell, "crysfml", data_path))
+        y_p1 = _pattern(_experiment("P 1", "", cell, "crysfml", data_path, atoms=orbit(sg)))
+        r_crysfml = _ls_r(y_setting, y_p1)
+        crysfml_ok, crysfml_note = r_crysfml < R_PASS, f"crysfml R={r_crysfml:.3f}"
+    except Exception as exc:  # noqa: BLE001
+        crysfml_ok, crysfml_note = False, f"crysfml {type(exc).__name__}: {str(exc)[:60]}"
+    return cryspy_ok, crysfml_ok, f"{cryspy_note}, {crysfml_note}"
 
 
 def _grid(directory: Path) -> Path:
@@ -159,9 +178,10 @@ def render(results: list) -> str:
         "",
         "Generated by ``scripts/verify_easydiffraction_settings.py`` from easydiffraction",
         f"{version('easydiffraction')} by computation (EB-42, EB-80): a setting is listed when the calculator's",
-        "structure factors (CrysPy) or pattern (CrysFML, against CrysPy's) for a general-position atom match a",
-        f"reference within R < {R_PASS}. CrysFML is handed only the short symbol, so it misreads most non-default",
-        "settings; easydiffraction's cell constraints assume b-unique monoclinic cells; some settings crash.",
+        "per-reflection structure factors (CrysPy, against an ITC reference) or pattern (CrysFML, against its own",
+        f"pattern of the orbit written out in P 1) for a general-position atom match within R < {R_PASS} (A170).",
+        "CrysFML is handed only the short symbol, so it misreads most non-default settings; easydiffraction's cell",
+        "constraints assume b-unique monoclinic cells; some settings crash in CrysPy.",
         '"""',
         "",
         f"CRYSPY_SETTINGS: frozenset[str] = frozenset({{  # {len(cryspy)} of {len(results)}",
diff --git a/src/powderline/gateways/easydiffraction/space_group_support.py b/src/powderline/gateways/easydiffraction/space_group_support.py
index a4b8b3d..7d22110 100644
--- a/src/powderline/gateways/easydiffraction/space_group_support.py
+++ b/src/powderline/gateways/easydiffraction/space_group_support.py
@@ -2,9 +2,10 @@
 
 Generated by ``scripts/verify_easydiffraction_settings.py`` from easydiffraction
 0.21.1 by computation (EB-42, EB-80): a setting is listed when the calculator's
-structure factors (CrysPy) or pattern (CrysFML, against CrysPy's) for a general-position atom match a
-reference within R < 0.03. CrysFML is handed only the short symbol, so it misreads most non-default
-settings; easydiffraction's cell constraints assume b-unique monoclinic cells; some settings crash.
+per-reflection structure factors (CrysPy, against an ITC reference) or pattern (CrysFML, against its own
+pattern of the orbit written out in P 1) for a general-position atom match within R < 0.03 (A170).
+CrysFML is handed only the short symbol, so it misreads most non-default settings; easydiffraction's cell
+constraints assume b-unique monoclinic cells; some settings crash in CrysPy.
 """
 
 CRYSPY_SETTINGS: frozenset[str] = frozenset({  # 437 of 531
@@ -447,7 +448,7 @@
     'A b a m',
 })
 
-CRYSFML_SETTINGS: frozenset[str] = frozenset({  # 227 of 531
+CRYSFML_SETTINGS: frozenset[str] = frozenset({  # 230 of 531
     'P 1',
     'P -1',
     'P 1 2 1',
@@ -591,6 +592,7 @@
     'I 41/a m d:2',
     'I 41/a c d:2',
     'P 3',
+    'P 31',
     'P 32',
     'R 3:H',
     'P -3',
@@ -621,6 +623,7 @@
     'P 64',
     'P 63',
     'P -6',
+    'P 6/m',
     'P 63/m',
     'P 6 2 2',
     'P 61 2 2',
@@ -673,6 +676,7 @@
     'F m -3 m',
     'F m -3 c',
     'F d -3 m:2',
+    'F d -3 c:2',
     'I m -3 m',
     'I a -3 d',
 })
diff --git a/tests/test_easydiffraction_schema.py b/tests/test_easydiffraction_schema.py
index 138a20e..25c4afd 100644
--- a/tests/test_easydiffraction_schema.py
+++ b/tests/test_easydiffraction_schema.py
@@ -495,8 +495,17 @@ def test_setting_the_calculator_misreads_rejected(setting, calculator, suggestio
     assert why is not None and "EB-80" in why and repr(suggestion) in why
 
 
+def test_p31_cryspy_rejected_naming_crysfml():
+    """CrysPy computes P 31 with P 32's operators (the other hand per reflection); CrysFML is fine (A170)."""
+    from powderline.gateways.easydiffraction.schema import calculator_setting_problem
+
+    why = calculator_setting_problem("P 31", "cryspy")
+    assert why is not None and "use the crysfml calculator" in why
+
+
 @pytest.mark.parametrize("setting, calculator", [("P m -3 m", "crysfml"), ("P m -3 m", "cryspy"),
-                                                 ("F d -3 m:1", "cryspy"), ("C 1 2/m 1", "crysfml")])
+                                                 ("F d -3 m:1", "cryspy"), ("C 1 2/m 1", "crysfml"),
+                                                 ("P 31", "crysfml"), ("P 6/m", "crysfml"), ("F d -3 c:2", "crysfml")])
 def test_setting_the_calculator_computes_accepted(setting, calculator):
     from powderline.gateways.easydiffraction.schema import calculator_setting_problem
 
diff --git a/tests/test_easydiffraction_space_groups.py b/tests/test_easydiffraction_space_groups.py
index ca1b0c5..0f4d1ba 100644
--- a/tests/test_easydiffraction_space_groups.py
+++ b/tests/test_easydiffraction_space_groups.py
@@ -71,9 +71,10 @@ def test_structure_accepts_the_mapped_setting(xhm, expected):
 
 
 #: A fixed sample re-verified by computation against the committed support sets (EB-80): defaults,
-#: origin choices, rhombohedral axes, non-default monoclinic and orthorhombic settings, a crash.
+#: origin choices, rhombohedral axes, non-default monoclinic and orthorhombic settings, CrysPy crashes, and
+#: P 31 (CrysPy computes the other hand; A170).
 SUPPORT_SAMPLE = ("P m -3 m", "F d -3 m:1", "F d -3 m:2", "R -3 m:H", "R -3 m:R", "C 1 2/m 1", "P 1 1 2",
-                  "P n n n:1", "P n n n:2", "P b n m", "A 1 2 1")
+                  "P n n n:1", "P n n n:2", "P b n m", "A 1 2 1", "P 31", "P 6/m", "F d -3 c:2")
 
 
 def test_support_sets_reverified_on_a_sample():

From b4fe715fa9c84bd9f6a6f2c1187afcdb9b975345 Mon Sep 17 00:00:00 2001
From: acorrao <95718914+AdamCorrao@users.noreply.github.com>
Date: Fri, 9 Oct 2026 22:19:33 -0400
Subject: [PATCH 09/20] test(easydiffraction): two-phase native fixture, test
 and golden (re/06)

drx33_two_phase_cryspy.json: the example_DRX_33 data with its two phases,
cubic DRX_33 (F m -3 m, mixed 4a site) and Li4MgWO6 (C 1 2/m 1), CrysPy
pseudo-Voigt, 18 parameters (profile, background, scales, cells). Test:
both structures linked, every parameter varied with an ESD, per-phase
reports; golden for the built project and the run (Rwp 7.248 %).

Assisted-by: claude-code:claude-opus-5-5
---
 tests/data/easydiffraction/native/README.md   |    10 +
 .../native/drx33_two_phase_cryspy.json        | 12895 ++++++++++++++++
 .../native/golden/drx33_two_phase_cryspy.json |  1061 ++
 tests/test_easydiffraction_native.py          |    38 +-
 4 files changed, 14003 insertions(+), 1 deletion(-)
 create mode 100644 tests/data/easydiffraction/native/drx33_two_phase_cryspy.json
 create mode 100644 tests/data/easydiffraction/native/golden/drx33_two_phase_cryspy.json

diff --git a/tests/data/easydiffraction/native/README.md b/tests/data/easydiffraction/native/README.md
index d0eda94..c35ccba 100644
--- a/tests/data/easydiffraction/native/README.md
+++ b/tests/data/easydiffraction/native/README.md
@@ -10,6 +10,7 @@ They are not converted recipes: PowderLine ships no 0.26.0 →
 | `lab6_crysfml_tch.json` | LaB6, CrysFML, Thompson-Cox-Hastings with FCJ axial asymmetry (fixed); U, V, W, X, Y, cell, scale and a 6-term Chebyshev refined; window [1, 15] |
 | `lab6_cryspy_pv.json` | LaB6, CrysPy, pseudo-Voigt (no asymmetry); the same refinement |
 | `lab6_slots_simulation.json` | Calculation only (no flag set), CrysPy, every instrument slot: Kα2 doublet, polarization with a monochromator angle, displacement, transparency, cylinder absorption, Bérar–Baldinozzi asymmetry, a peak cutoff. Exercises the builder; not a physical model |
+| `drx33_two_phase_cryspy.json` | Two phases from the `example_DRX_33` data: cubic DRX_33 (`F m -3 m`, four cations sharing 4a) and monoclinic Li4MgWO6 (`C 1 2/m 1`); CrysPy, pseudo-Voigt; U, V, W, X, Y, 6-term Chebyshev, both scales and cells (cubic a; a, b, c, β) refined; window [1, 15] |
 
 ## Derivations (from the example's GSAS-II instrument parameters)
 
@@ -41,6 +42,15 @@ They are not converted recipes: PowderLine ships no 0.26.0 →
   (EB-77).
 - **Scale and background.** Starting values near the refined ones (scale
   5.4e-6; Chebyshev 30, 0.6, 0.7, −0.4, −0.8, 0.9 over the window).
+- **Two phases (DRX_33).** Same instrument as LaB6 (the example's GSAS-II
+  parameters are identical), so the same conversions. The example's per-phase
+  size/strain broadening has no easydiffraction counterpart (the profile is the
+  experiment's); U, V, W, X, Y are refined instead. Li4MgWO6's `C2/m` is written
+  with gemmi's canonical name `C 1 2/m 1`; its 4g, 4h and 4i atoms are already in
+  easydiffraction's template pattern (EB-77). Starting values are near the
+  refined ones, from a first fit that started from the example's structure with
+  the LaB6 profile and a linear least-squares estimate of the scales and
+  background (Rwp 7.25 %).
 - **Refinement controls.** easydiffraction 0.21.1's own lmfit defaults
   (`max_iterations` = lmfit `max_nfev` 1000; tolerances 1e-8, 1e-8, 0).
 
diff --git a/tests/data/easydiffraction/native/drx33_two_phase_cryspy.json b/tests/data/easydiffraction/native/drx33_two_phase_cryspy.json
new file mode 100644
index 0000000..f4be802
--- /dev/null
+++ b/tests/data/easydiffraction/native/drx33_two_phase_cryspy.json
@@ -0,0 +1,12895 @@
+{
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+      "x": [
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+       null,
+       null
+      ],
+      "y": [
+       0.5,
+       false,
+       null,
+       null
+      ],
+      "z": [
+       0.5,
+       false,
+       null,
+       null
+      ],
+      "occupancy": [
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+       false,
+       null,
+       null
+      ],
+      "ADP": "Uiso",
+      "Uiso": [
+       0.0098,
+       false,
+       null,
+       null
+      ]
+     },
+     "W": {
+      "element": "W",
+      "x": [
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+       false,
+       null,
+       null
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+       null
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+      "occupancy": [
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+       false,
+       null,
+       null
+      ],
+      "ADP": "Uiso",
+      "Uiso": [
+       0.0051,
+       false,
+       null,
+       null
+      ]
+     }
+    },
+    "scale": [
+     1.373e-06,
+     true,
+     null,
+     null
+    ]
+   },
+   "Li4MgWO6_SG12": {
+    "space_group": "C 1 2/m 1",
+    "unit_cell": {
+     "a": [
+      5.1326,
+      true,
+      null,
+      null
+     ],
+     "b": [
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+      true,
+      null,
+      null
+     ],
+     "c": [
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+      true,
+      null,
+      null
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+     "alpha": [
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+      false,
+      null,
+      null
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+     "beta": [
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+      true,
+      null,
+      null
+     ],
+     "gamma": [
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+      false,
+      null,
+      null
+     ]
+    },
+    "atoms": {
+     "Li1": {
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+      "x": [
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+       false,
+       null,
+       null
+      ],
+      "y": [
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+       false,
+       null,
+       null
+      ],
+      "ADP": "Uiso",
+      "Uiso": [
+       0.0,
+       false,
+       null,
+       null
+      ]
+     },
+     "Li2": {
+      "element": "Li",
+      "x": [
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+       false,
+       null,
+       null
+      ],
+      "y": [
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+       false,
+       null,
+       null
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+       null
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+       false,
+       null,
+       null
+      ],
+      "ADP": "Uiso",
+      "Uiso": [
+       0.0,
+       false,
+       null,
+       null
+      ]
+     },
+     "Li3": {
+      "element": "Li",
+      "x": [
+       0.0,
+       false,
+       null,
+       null
+      ],
+      "y": [
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+       false,
+       null,
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+       false,
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+       false,
+       null,
+       null
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+      "ADP": "Uiso",
+      "Uiso": [
+       0.0,
+       false,
+       null,
+       null
+      ]
+     },
+     "Mg": {
+      "element": "Mg",
+      "x": [
+       0.0,
+       false,
+       null,
+       null
+      ],
+      "y": [
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+       false,
+       null,
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+       null
+      ],
+      "occupancy": [
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+       false,
+       null,
+       null
+      ],
+      "ADP": "Uiso",
+      "Uiso": [
+       0.0,
+       false,
+       null,
+       null
+      ]
+     },
+     "O1": {
+      "element": "O",
+      "x": [
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+       false,
+       null,
+       null
+      ],
+      "y": [
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+       false,
+       null,
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+      ],
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+       false,
+       null,
+       null
+      ],
+      "occupancy": [
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+       false,
+       null,
+       null
+      ],
+      "ADP": "Uiso",
+      "Uiso": [
+       0.0,
+       false,
+       null,
+       null
+      ]
+     },
+     "O2": {
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+       false,
+       null,
+       null
+      ],
+      "y": [
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+       false,
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+       null
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+       false,
+       null,
+       null
+      ],
+      "ADP": "Uiso",
+      "Uiso": [
+       0.0,
+       false,
+       null,
+       null
+      ]
+     },
+     "W": {
+      "element": "W",
+      "x": [
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+       null,
+       null
+      ],
+      "y": [
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+       false,
+       null,
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+       false,
+       null,
+       null
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+      "occupancy": [
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+       false,
+       null,
+       null
+      ],
+      "ADP": "Uiso",
+      "Uiso": [
+       0.0,
+       false,
+       null,
+       null
+      ]
+     }
+    },
+    "scale": [
+     3.916e-07,
+     true,
+     null,
+     null
+    ]
+   }
+  },
+  "refinement_controls": {
+   "calculator": "cryspy",
+   "minimizer": "lmfit (leastsq)",
+   "max_iterations": 1000,
+   "chi_square_change_tolerance": 1e-08,
+   "parameter_change_tolerance": 1e-08,
+   "gradient_tolerance": 0.0
+  }
+ }
+}
diff --git a/tests/data/easydiffraction/native/golden/drx33_two_phase_cryspy.json b/tests/data/easydiffraction/native/golden/drx33_two_phase_cryspy.json
new file mode 100644
index 0000000..eea29d5
--- /dev/null
+++ b/tests/data/easydiffraction/native/golden/drx33_two_phase_cryspy.json
@@ -0,0 +1,1061 @@
+{
+ "easydiffraction": "0.21.1",
+ "fixture": "drx33_two_phase_cryspy.json",
+ "built_parameters": {
+  "drx_33.atom_site.Li.adp_iso": {
+   "value": 0.0051,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.Li.fract_x": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.Li.fract_y": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.Li.fract_z": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.Li.multiplicity": {
+   "value": 4,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.Li.occupancy": {
+   "value": 0.6,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.Mg.adp_iso": {
+   "value": 0.0051,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.Mg.fract_x": {
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+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.Mg.fract_y": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.Mg.fract_z": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.Mg.multiplicity": {
+   "value": 4,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.Mg.occupancy": {
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+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.Mn1.adp_iso": {
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+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.Mn1.fract_x": {
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+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.Mn1.fract_y": {
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+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.Mn1.fract_z": {
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+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.Mn1.multiplicity": {
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+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.Mn1.occupancy": {
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+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.O1.adp_iso": {
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+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.O1.fract_x": {
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+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.O1.fract_y": {
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+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.O1.fract_z": {
+   "value": 0.5,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.O1.multiplicity": {
+   "value": 4,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.O1.occupancy": {
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+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.W.adp_iso": {
+   "value": 0.0051,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.W.fract_x": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.W.fract_y": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.W.fract_z": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.W.multiplicity": {
+   "value": 4,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.atom_site.W.occupancy": {
+   "value": 0.1,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.cell.angle_alpha": {
+   "value": 90.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.cell.angle_beta": {
+   "value": 90.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.cell.angle_gamma": {
+   "value": 90.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.cell.length_a": {
+   "value": 4.182,
+   "free": true,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.cell.length_b": {
+   "value": 4.182,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.cell.length_c": {
+   "value": 4.182,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.geom.bond_distance_inc": {
+   "value": 0.25,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.geom.min_bond_distance_cutoff": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.space_group_Wyckoff.192l.multiplicity": {
+   "value": 192,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.space_group_Wyckoff.24d.multiplicity": {
+   "value": 24,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.space_group_Wyckoff.24e.multiplicity": {
+   "value": 24,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.space_group_Wyckoff.32f.multiplicity": {
+   "value": 32,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.space_group_Wyckoff.48g.multiplicity": {
+   "value": 48,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.space_group_Wyckoff.48h.multiplicity": {
+   "value": 48,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.space_group_Wyckoff.48i.multiplicity": {
+   "value": 48,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.space_group_Wyckoff.4a.multiplicity": {
+   "value": 4,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.space_group_Wyckoff.4b.multiplicity": {
+   "value": 4,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.space_group_Wyckoff.8c.multiplicity": {
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+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.space_group_Wyckoff.96j.multiplicity": {
+   "value": 96,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "drx_33.space_group_Wyckoff.96k.multiplicity": {
+   "value": 96,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.Li1.adp_iso": {
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+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.Li1.fract_x": {
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+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.Li1.fract_y": {
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+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.Li1.fract_z": {
+   "value": 0.5,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.Li1.multiplicity": {
+   "value": 4,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.Li1.occupancy": {
+   "value": 1.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.Li2.adp_iso": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.Li2.fract_x": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.Li2.fract_y": {
+   "value": 0.167,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.Li2.fract_z": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.Li2.multiplicity": {
+   "value": 4,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.Li2.occupancy": {
+   "value": 0.5,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.Li3.adp_iso": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.Li3.fract_x": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.Li3.fract_y": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.Li3.fract_z": {
+   "value": 0.5,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.Li3.multiplicity": {
+   "value": 2,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.Li3.occupancy": {
+   "value": 1.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.Mg.adp_iso": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.Mg.fract_x": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.Mg.fract_y": {
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+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.Mg.fract_z": {
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+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.Mg.multiplicity": {
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+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.Mg.occupancy": {
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+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.O1.adp_iso": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.O1.fract_x": {
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+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.O1.fract_y": {
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+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.O1.fract_z": {
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+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.atom_site.O1.multiplicity": {
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+   "fit_max": null
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+  },
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+   "fit_max": null
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+   "fit_max": null
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+   "fit_max": null
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+   "value": 4,
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+   "fit_min": null,
+   "fit_max": null
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+  "li4mgwo6_sg12.space_group_Wyckoff.4f.multiplicity": {
+   "value": 4,
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+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.space_group_Wyckoff.4g.multiplicity": {
+   "value": 4,
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+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.space_group_Wyckoff.4h.multiplicity": {
+   "value": 4,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.space_group_Wyckoff.4i.multiplicity": {
+   "value": 4,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "li4mgwo6_sg12.space_group_Wyckoff.8j.multiplicity": {
+   "value": 8,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.background.0.coef": {
+   "value": 66.07,
+   "free": true,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.background.0.order": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.background.1.coef": {
+   "value": -2.888,
+   "free": true,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.background.1.order": {
+   "value": 1,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.background.2.coef": {
+   "value": -0.911,
+   "free": true,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.background.2.order": {
+   "value": 2,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.background.3.coef": {
+   "value": 1.838,
+   "free": true,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.background.3.order": {
+   "value": 3,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.background.4.coef": {
+   "value": -1.476,
+   "free": true,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.background.4.order": {
+   "value": 4,
+   "free": false,
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+   "fit_max": null
+  },
+  "powderline.background.5.coef": {
+   "value": 1.909,
+   "free": true,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.background.5.order": {
+   "value": 5,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.data.0.d_spacing": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.data.0.intensity_bkg": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.data.0.intensity_calc": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.data.0.intensity_meas": {
+   "value": 75.24112956,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.data.0.intensity_meas_su": {
+   "value": 8.674164487718688,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.data.0.two_theta": {
+   "value": 14.99760389,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.data_range.two_theta_inc": {
+   "value": null,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.data_range.two_theta_max": {
+   "value": null,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.data_range.two_theta_min": {
+   "value": null,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.instrument.monochromator_twotheta": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.instrument.polarization_coefficient": {
+   "value": 0.01,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.instrument.sample_displacement": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.instrument.sample_transparency": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.instrument.twotheta_offset": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.instrument.wavelength": {
+   "value": 0.1665,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.instrument.wavelength_2": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.instrument.wavelength_2_to_1_ratio": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.linked_structure.drx_33.scale": {
+   "value": 1.373e-06,
+   "free": true,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.linked_structure.li4mgwo6_sg12.scale": {
+   "value": 3.916e-07,
+   "free": true,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.peak.broad_gauss_u": {
+   "value": 0.3418,
+   "free": true,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.peak.broad_gauss_v": {
+   "value": -0.02233,
+   "free": true,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.peak.broad_gauss_w": {
+   "value": 0.0008358,
+   "free": true,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.peak.broad_lorentz_x": {
+   "value": 0.2307,
+   "free": true,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.peak.broad_lorentz_y": {
+   "value": 0.006645,
+   "free": true,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "powderline.peak.cutoff_fwhm": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  }
+ },
+ "run": {
+  "rwp": 7.248036732101178,
+  "r_exp": 9.81837790760473,
+  "gof": 0.738211219847963,
+  "chi2_red": 0.5449558051094175,
+  "simulation_mode": false,
+  "engine_details": {
+   "engine": "easydiffraction",
+   "engine_version": "0.21.1",
+   "calculator": "cryspy",
+   "peak_type": "cwl-pseudo-voigt",
+   "minimizer": "lmfit (leastsq)",
+   "rwp": 7.248036732101178,
+   "r_exp": 9.81837790760473,
+   "reduced_chi_square": 0.5449558048306369,
+   "n_points": 3767,
+   "parameters_requested": 18,
+   "parameters_varied": 18,
+   "fit_success": true,
+   "fit_message": "Fit succeeded."
+  },
+  "refined": {
+   "broad_gauss_u": [
+    0.34199936321343954,
+    0.03922606599019212
+   ],
+   "broad_gauss_v": [
+    -0.02234043523390987,
+    0.002705675217302981
+   ],
+   "broad_gauss_w": [
+    0.0008360005737478769,
+    4.929895358505463e-05
+   ],
+   "broad_lorentz_x": [
+    0.23077922871400922,
+    0.022073871912261615
+   ],
+   "broad_lorentz_y": [
+    0.0066447261136393055,
+    0.000642259494598643
+   ],
+   "background_coefficient_0": [
+    66.06752080188139,
+    0.17972243609411595
+   ],
+   "background_coefficient_1": [
+    -2.8878341771455185,
+    0.2292942458819555
+   ],
+   "background_coefficient_2": [
+    -0.9108673929346239,
+    0.21377200507520855
+   ],
+   "background_coefficient_3": [
+    1.8380961188013527,
+    0.2058175908051448
+   ],
+   "background_coefficient_4": [
+    -1.4762425797298813,
+    0.18219516945708586
+   ],
+   "background_coefficient_5": [
+    1.9088280512078633,
+    0.18399362098234487
+   ],
+   "DRX_33_scale": [
+    1.3730342910237313e-06,
+    2.596904131767145e-08
+   ],
+   "DRX_33_a": [
+    4.182006026737868,
+    0.00029405213818992976
+   ],
+   "Li4MgWO6_SG12_scale": [
+    3.9165136376850745e-07,
+    1.9173347931041624e-09
+   ],
+   "Li4MgWO6_SG12_a": [
+    5.132612221007365,
+    0.00023977969715476675
+   ],
+   "Li4MgWO6_SG12_b": [
+    8.7881770990685,
+    0.000384753253271482
+   ],
+   "Li4MgWO6_SG12_c": [
+    5.104482953717024,
+    0.00022631546439692368
+   ],
+   "Li4MgWO6_SG12_beta": [
+    110.81821323480737,
+    0.0037413540981832386
+   ]
+  },
+  "unit_cell": {
+   "DRX_33": [
+    {
+     "parameter": "a",
+     "value": 4.182006026737868,
+     "esd": 0.00029405213818992976
+    },
+    {
+     "parameter": "b",
+     "value": 4.182006026737868,
+     "esd": 0.00029405213818992976
+    },
+    {
+     "parameter": "c",
+     "value": 4.182006026737868,
+     "esd": 0.00029405213818992976
+    },
+    {
+     "parameter": "alpha",
+     "value": 90.0,
+     "esd": 0.0
+    },
+    {
+     "parameter": "beta",
+     "value": 90.0,
+     "esd": 0.0
+    },
+    {
+     "parameter": "gamma",
+     "value": 90.0,
+     "esd": 0.0
+    },
+    {
+     "parameter": "volume",
+     "value": 73.13983277555336,
+     "esd": NaN
+    }
+   ],
+   "Li4MgWO6_SG12": [
+    {
+     "parameter": "a",
+     "value": 5.132612221007365,
+     "esd": 0.00023977969715476675
+    },
+    {
+     "parameter": "b",
+     "value": 8.7881770990685,
+     "esd": 0.000384753253271482
+    },
+    {
+     "parameter": "c",
+     "value": 5.104482953717024,
+     "esd": 0.00022631546439692368
+    },
+    {
+     "parameter": "alpha",
+     "value": 90.0,
+     "esd": 0.0
+    },
+    {
+     "parameter": "beta",
+     "value": 110.81821323480737,
+     "esd": 0.0037413540981832386
+    },
+    {
+     "parameter": "gamma",
+     "value": 90.0,
+     "esd": 0.0
+    },
+    {
+     "parameter": "volume",
+     "value": 215.21234382529843,
+     "esd": NaN
+    }
+   ]
+  },
+  "warnings": []
+ }
+}
diff --git a/tests/test_easydiffraction_native.py b/tests/test_easydiffraction_native.py
index 57cea2a..42046c2 100644
--- a/tests/test_easydiffraction_native.py
+++ b/tests/test_easydiffraction_native.py
@@ -767,6 +767,36 @@ def find_spec(self, name, path, target=None):
     assert "OK" in proc.stdout
 
 
+@pytest.fixture(scope="module")
+def drx33_two_phase_build():
+    """Build drx33_two_phase_cryspy.json once; return Build object."""
+    return native_builder.build_project(schema.validate_recipe(_load_fixture("drx33_two_phase_cryspy.json")))
+
+
+@pytest.fixture(scope="module")
+def drx33_two_phase_result(tmp_path_factory):
+    """Run drx33_two_phase_cryspy.json once (two phases, CrysPy); return (result, output dir)."""
+    out = tmp_path_factory.mktemp("drx33_two_phase")
+    return gateway.run(_load_fixture("drx33_two_phase_cryspy.json"), str(out)), out
+
+
+def test_two_phases_built_and_refined(drx33_two_phase_build, drx33_two_phase_result):
+    """Two phases (cubic + C 1 2/m 1): one structure each, scales and cells refined per phase, reports per phase."""
+    assert set(drx33_two_phase_build.structures) == {"DRX_33", "Li4MgWO6_SG12"}
+    linked = drx33_two_phase_build.experiment.linked_structures
+    assert {"drx_33", "li4mgwo6_sg12"} <= {ls.structure_id.value for ls in linked}
+    result, out = drx33_two_phase_result
+    d = result["engine_details"]
+    assert result["success"] and d["fit_success"] and d["parameters_varied"] == d["parameters_requested"] == 18
+    rows = result["refined_parameters"].set_index("parameter_name")
+    assert rows.loc["DRX_33_scale", "phase_idx"] == 0 and rows.loc["Li4MgWO6_SG12_scale", "phase_idx"] == 1
+    assert np.isfinite(rows["esd"].astype(float)).all()
+    assert set(result["unit_cell_data"]) == {"DRX_33", "Li4MgWO6_SG12"}
+    for phase in ("DRX_33", "Li4MgWO6_SG12"):
+        assert (out / f"{phase}_peak_list_report.csv").is_file() and (out / f"{phase}_unit_cell_report.csv").is_file()
+    assert not [w for w in result["warnings"] if w["code"] == "easydiffraction_phase_contributes_nothing"]
+
+
 # ============================================================================
 # Goldens (A157 B8): regenerated only on a deliberate engine change
 # (devkit probes/re06/make_goldens.py)
@@ -774,7 +804,13 @@ def find_spec(self, name, path, target=None):
 
 _GOLDEN_CASES = [("lab6_crysfml_tch.json", "lab6_crysfml_tch_build", "lab6_crysfml_tch_result"),
                  ("lab6_cryspy_pv.json", "lab6_cryspy_pv_build", "lab6_cryspy_pv_result"),
-                 ("lab6_slots_simulation.json", "lab6_slots_simulation_build", "lab6_slots_simulation_result")]
+                 ("lab6_slots_simulation.json", "lab6_slots_simulation_build", "lab6_slots_simulation_result"),
+                 ("drx33_two_phase_cryspy.json", "drx33_two_phase_build", "drx33_two_phase_run")]
+
+
+@pytest.fixture(scope="module")
+def drx33_two_phase_run(drx33_two_phase_result):
+    return drx33_two_phase_result[0]
 
 
 def _golden(name: str) -> dict:

From e5219b2a23d312f6b2c7fa9dc7d10049c3f762f4 Mon Sep 17 00:00:00 2001
From: acorrao <95718914+AdamCorrao@users.noreply.github.com>
Date: Fri, 9 Oct 2026 22:28:43 -0400
Subject: [PATCH 10/20] feat(easydiffraction): negative peak widths are
 refused, and reported after a run (A171)

Where the Gaussian FWHM^2 (U tan^2 + V tan + W) or the Lorentzian FWHM
(X tan + Y / cos) is negative, easydiffraction 0.21.1 computes a wrong
pattern without a message: CrysFML drops those peaks, CrysPy distorts them
(EB-87). A stated profile that makes a width negative at a point handed to
the engine is a validation error naming the 2theta range; a refined one
gets the warning easydiffraction_negative_width, values kept.

Also: pydantic's error templates take no format specs, so the weight error
printed "sigma {sigma:.3g}" literally; values are formatted before.

Assisted-by: claude-code:claude-opus-5-5
---
 .../gateways/easydiffraction/native_run.py    | 12 ++++-
 .../gateways/easydiffraction/schema.py        | 44 +++++++++++++++++--
 tests/test_easydiffraction_native.py          | 12 +++++
 tests/test_easydiffraction_schema.py          | 37 ++++++++++++++++
 4 files changed, 101 insertions(+), 4 deletions(-)

diff --git a/src/powderline/gateways/easydiffraction/native_run.py b/src/powderline/gateways/easydiffraction/native_run.py
index d1c25bb..757b467 100644
--- a/src/powderline/gateways/easydiffraction/native_run.py
+++ b/src/powderline/gateways/easydiffraction/native_run.py
@@ -25,7 +25,9 @@
   ``easydiffraction_parameter_at_limit`` (A157 B4: PowderLine's own check
   against the limits acting in the fit), ``easydiffraction_phase_contributes_nothing``
   (A157 B7), ``easydiffraction_fit_not_converged`` (informative, A166: lmfit stopped without
-  success; the values are reported), ``easydiffraction_reflections_not_available`` (CrysFML, A165).
+  success; the values are reported), ``easydiffraction_reflections_not_available`` (CrysFML, A165),
+  ``easydiffraction_negative_width`` (the refined profile makes a peak width
+  negative in the window, A171).
 
 Runtime layer: imports easydiffraction.
 """
@@ -46,6 +48,7 @@
 from powderline.exceptions import EngineExecutionError, StructuredWarning
 from powderline.fitstats import compute_fit_statistics
 from powderline.gateways.easydiffraction.native_builder import Build, build_project, structure_name
+from powderline.gateways.easydiffraction.schema import profile_negative_widths
 from powderline.schema_core import collect_warnings, parameters_requested
 from powderline.symmetry import cell_tie_groups
 
@@ -129,6 +132,13 @@ def build_result(model, build: Build, out: Path, warnings: list, *, elapsed: flo
             field_path=None))
     warnings += _limit_hits(build)
     warnings += _empty_phases(model, build)
+    for kind, (lo, hi) in profile_negative_widths(lambda n: getattr(expt.peak, n).value, x_window).items():
+        warnings.append(StructuredWarning(
+            code="easydiffraction_negative_width",
+            message=(f"with the refined profile the {kind} is negative from {lo:g} to {hi:g} deg 2theta: "
+                     "easydiffraction computed those peaks wrongly without a message (CrysFML drops them, CrysPy "
+                     "distorts them; EB-87); the values are reported as they stand"),
+            field_path="payload.instrument.broadening.parameters"))
 
     refined_rows = _refined_rows(model, build)
     unit_cells = {name: _cell_rows(model, build, name) for name in p.phases}
diff --git a/src/powderline/gateways/easydiffraction/schema.py b/src/powderline/gateways/easydiffraction/schema.py
index 9d72ece..317386f 100644
--- a/src/powderline/gateways/easydiffraction/schema.py
+++ b/src/powderline/gateways/easydiffraction/schema.py
@@ -38,6 +38,9 @@
   CrysPy setting (CrysFML ignores it) (A162, A127 principle);
 - ``Uaniso`` needs the cryspy calculator: easydiffraction hands CrysFML only
   B = 8 pi^2 Ueq, so the tensor would have no effect (EB-23, A127 principle);
+- the stated profile makes no peak width negative at a point handed to the
+  engine (Gaussian FWHM^2 or Lorentzian FWHM): easydiffraction would compute a
+  wrong pattern without a message (EB-87, A171);
 - the Kα2 wavelength and its intensity ratio are stated together;
 - simulation = no refine flag set (lmfit is not run).
 """
@@ -140,6 +143,31 @@ def _omit_none(data: dict, model: CoreModel, names: tuple[str, ...]) -> dict:
     return data
 
 
+def negative_widths(u: float, v: float, w: float, x: float, y: float, tth) -> dict[str, tuple[float, float]]:
+    """2theta range (first, last point of ``tth``) where a peak width is negative, per width.
+
+    The Gaussian FWHM^2 is U tan^2 theta + V tan theta + W, the Lorentzian FWHM X tan theta + Y / cos theta
+    (both calculators, EB-76). Where either is negative easydiffraction computes a wrong pattern without a
+    message: CrysFML drops those peaks, CrysPy distorts them (EB-87, A171).
+    """
+    tth = np.asarray(tth, dtype=float)
+    theta = np.radians(tth / 2)
+    tan, cos = np.tan(theta), np.cos(theta)
+    out = {}
+    for kind, width in (("Gaussian FWHM^2 (U tan^2 + V tan + W)", u * tan ** 2 + v * tan + w),
+                        ("Lorentzian FWHM (X tan + Y / cos)", x * tan + y / cos)):
+        bad = tth[width < 0]
+        if bad.size:
+            out[kind] = (float(bad.min()), float(bad.max()))
+    return out
+
+
+def profile_negative_widths(values, tth) -> dict[str, tuple[float, float]]:
+    """:func:`negative_widths` for an object carrying ``broad_gauss_u`` ... ``broad_lorentz_y`` values."""
+    return negative_widths(*(float(values(name)) for name in (
+        "broad_gauss_u", "broad_gauss_v", "broad_gauss_w", "broad_lorentz_x", "broad_lorentz_y")), tth)
+
+
 def physical_problems(p: Optional[P], limits: tuple, loc: tuple, what: str) -> list[InitErrorDetails]:
     """A value outside easydiffraction's physical limits: the engine refuses it at input (EB-71)."""
     if p is None:
@@ -475,11 +503,11 @@ def _easydiffraction_payload(self) -> "RietveldPayload":
             for i in heavy[:20]:
                 problems.append(_error(
                     "easydiffraction_weight",
-                    "weight {value} (sigma {sigma:.3g}) is above {limit:g}: easydiffraction would replace sigma "
+                    "weight {value} (sigma {sigma}) is above {limit}: easydiffraction would replace sigma "
                     "< 1e-4 by 1.0 without saying so (EB-73); rescale the intensities and weights",
                     ("xrd_data", "Itth_weights", int(i)), self.xrd_data.Itth_weights[i],
-                    value=self.xrd_data.Itth_weights[i], sigma=self.xrd_data.Itth_weights[i] ** -0.5,
-                    limit=MAX_WEIGHT))
+                    value=self.xrd_data.Itth_weights[i], sigma=f"{self.xrd_data.Itth_weights[i] ** -0.5:.3g}",
+                    limit=f"{MAX_WEIGHT:g}"))  # pydantic's templates take no format specs
         calculator = self.refinement_controls.calculator
         for name, phase in self.phases.items():
             why = calculator_setting_problem(phase.space_group, calculator)
@@ -507,6 +535,16 @@ def _easydiffraction_payload(self) -> "RietveldPayload":
                 "easydiffraction_cutoff",
                 "cutoff_fwhm is a CrysPy setting; {calculator} ignores it (fixed 30-FWHM window, EB-76): leave it out",
                 ("instrument", "broadening", "cutoff_fwhm"), profile.cutoff_fwhm, calculator=calculator))
+        if mask is not None:
+            pars = profile.parameters
+            tth = np.asarray(self.xrd_data.tth, dtype=float)[mask]
+            for kind, (lo, hi) in profile_negative_widths(lambda n: getattr(pars, n).value, tth).items():
+                problems.append(_error(
+                    "easydiffraction_negative_width",
+                    "the {width} is negative from {lo} to {hi} deg 2theta in the fit window: easydiffraction "
+                    "then computes a wrong pattern without a message (CrysFML drops those peaks, CrysPy distorts "
+                    "them; EB-87)", ("instrument", "broadening", "parameters"), pars.model_dump(),
+                    width=kind, lo=f"{lo:g}", hi=f"{hi:g}"))
         _raise(type(self).__name__, problems)
         return self
 
diff --git a/tests/test_easydiffraction_native.py b/tests/test_easydiffraction_native.py
index 42046c2..1586f72 100644
--- a/tests/test_easydiffraction_native.py
+++ b/tests/test_easydiffraction_native.py
@@ -726,6 +726,18 @@ def with_nan(self):
         native_run.build_result(model, build, tmp_path, [], elapsed=0.0, fit_info={})
 
 
+def test_run_refined_negative_width_warns(tmp_path):
+    """A refined profile that makes a width negative in the window is reported, values kept (A171, EB-87)."""
+    model = schema.validate_recipe(_load_fixture("lab6_slots_simulation.json"))
+    build = native_builder.build_project(model)
+    build.project.analysis.calculate()
+    build.experiment.peak.broad_gauss_w._set_value_from_minimizer(-0.01)  # as lmfit could leave it
+    result = native_run.build_result(model, build, tmp_path, [], elapsed=0.0, fit_info={})
+    hits = [w for w in result["warnings"] if w["code"] == "easydiffraction_negative_width"]
+    assert len(hits) == 1 and hits[0]["field_path"] == "payload.instrument.broadening.parameters"
+    assert "Gaussian" in hits[0]["message"]
+
+
 def test_run_validate_only(tmp_path):
     """validate_only returns method 'validate_only' without importing easydiffraction's runtime."""
     recipe = _load_fixture("lab6_crysfml_tch.json")
diff --git a/tests/test_easydiffraction_schema.py b/tests/test_easydiffraction_schema.py
index 25c4afd..aa5b273 100644
--- a/tests/test_easydiffraction_schema.py
+++ b/tests/test_easydiffraction_schema.py
@@ -228,6 +228,10 @@ def test_heavy_weight_inside_window_rejected():
 
     r["payload"]["xrd_data"]["Itth_weights"][idx] = 2e8
     _fails(r, ("payload", "xrd_data", "Itth_weights", idx), "easydiffraction_weight")
+    with pytest.raises(ValidationError) as exc:
+        validate_recipe(r)
+    msg = next(e["msg"] for e in exc.value.errors() if e["type"] == "easydiffraction_weight")
+    assert "sigma 7.07e-05" in msg and "above 1e+08" in msg and "{" not in msg
 
 
 def test_heavy_weight_outside_window_accepted():
@@ -330,6 +334,39 @@ def test_uaniso_with_cryspy_accepted():
     validate_recipe(_b_uaniso(_load_fixture("lab6_cryspy_pv.json"), u11=0.03))
 
 
+def _w_negative_below(two_theta: float, r: dict) -> float:
+    """The W that makes the fixture's Gaussian FWHM^2 (U tan^2 + V tan + W) negative below ``two_theta``."""
+    pars = r["payload"]["instrument"]["broadening"]["parameters"]
+    t = np.tan(np.radians(two_theta / 2))
+    return -(pars["broad_gauss_u"][0] * t ** 2 + pars["broad_gauss_v"][0] * t)
+
+
+@pytest.mark.parametrize("fixture", ["lab6_cryspy_pv.json", "lab6_crysfml_tch.json"])
+def test_negative_gaussian_width_in_window_rejected(fixture):
+    """FWHM^2 < 0 below 5 deg: CrysFML would drop those peaks, CrysPy distort them (EB-87, A171)."""
+    r = _load_fixture(fixture)
+    r["payload"]["instrument"]["broadening"]["parameters"]["broad_gauss_w"][0] = _w_negative_below(5.0, r)
+    with pytest.raises(ValidationError) as exc:
+        validate_recipe(r)
+    hits = [e for e in exc.value.errors() if e["type"] == "easydiffraction_negative_width"]
+    assert [e["loc"] for e in hits] == [("payload", "instrument", "broadening", "parameters")]
+    assert "Gaussian" in hits[0]["msg"] and "from 1" in hits[0]["msg"] and "{" not in hits[0]["msg"]
+
+
+def test_negative_lorentzian_width_rejected():
+    r = _load_fixture("lab6_cryspy_pv.json")
+    r["payload"]["instrument"]["broadening"]["parameters"]["broad_lorentz_y"][0] = -0.0028
+    errors = _fails(r, ("payload", "instrument", "broadening", "parameters"), "easydiffraction_negative_width")
+    assert len(errors) == 1
+
+
+def test_negative_width_outside_the_window_accepted():
+    """Only the points handed to the engine count (window [1, 15])."""
+    r = _load_fixture("lab6_cryspy_pv.json")
+    r["payload"]["instrument"]["broadening"]["parameters"]["broad_gauss_w"][0] = _w_negative_below(0.9, r)
+    validate_recipe(r)
+
+
 # --- per-type parameter sets (test 8) -----------------------------------------------
 
 

From 4cccf85d3fbb4dd4a1dc44d2fd8e39b10b382b72 Mon Sep 17 00:00:00 2001
From: acorrao <95718914+AdamCorrao@users.noreply.github.com>
Date: Fri, 9 Oct 2026 22:31:02 -0400
Subject: [PATCH 11/20] docs(easydiffraction): SCHEMA_HISTORY entry for engine
 schema 1.0.0 (re/06)

Assisted-by: claude-code:claude-opus-5-5
---
 docs/SCHEMA_HISTORY.md | 68 ++++++++++++++++++++++++++++++++++++++++--
 1 file changed, 66 insertions(+), 2 deletions(-)

diff --git a/docs/SCHEMA_HISTORY.md b/docs/SCHEMA_HISTORY.md
index e8c489d..c2ab583 100644
--- a/docs/SCHEMA_HISTORY.md
+++ b/docs/SCHEMA_HISTORY.md
@@ -332,9 +332,73 @@ unchanged).
 
 ## easydiffraction engine schema
 
-### 1.0.0 — introduced in PowderLine 0.2.0
+### 1.0.0 — introduced in PowderLine 0.2.0 (in development)
+
+Defined in `src/powderline/gateways/easydiffraction/schema.py` (engine-free),
+on core 1.0.0. Accepted versions are declared: engine schema `==1.0.0`,
+requiring core `==1.0.0`. Native recipes use easydiffraction's own names and
+units (`setup_wavelength`, `calib_twotheta_offset`, `broad_gauss_u` in deg², …).
+There is no converter from 0.26.0 recipes (the 0.26.0 `GSASII_*` →
+easydiffraction path is unchanged until re/07).
 
-Entries added by re/06 (`easydiffraction.rietveld`).
+- **Workflow**: `easydiffraction.rietveld` (`phases`); no single peak fitting.
+- **easydiffraction version**: pinned (`==0.21.1`) and read at run time; a
+  recipe states none.
+- **No defaults**: a block left out means the feature is not modelled; every
+  value PowderLine would otherwise choose is a required field.
+- **Parameters**: `[value, refine_flag, min, max]`. A stated bound replaces
+  easydiffraction's physical limit on that side; `null` keeps it (cell lengths
+  0–30 Å, angles 0–180°, occupancy 0–1, Uiso and U11/U22/U33 0–10 Ų, scale,
+  wavelength and μR ≥ 0). A value outside a physical limit is an error, even
+  when fixed (easydiffraction refuses it); a cell length over 30 Å cannot be
+  modelled.
+- **Instrument**: `radiation` (`setup_wavelength` > 0; a Kα2 line
+  `setup_wavelength_2` + `setup_wavelength_2_to_1_ratio` stated together);
+  `polarization` (`setup_polarization_coefficient` p, `setup_monochromator_twotheta`;
+  GSAS-II's P is 1 − p); `corrections` (`calib_twotheta_offset`, and optionally
+  `calib_sample_displacement`, `calib_sample_transparency`); `absorption`
+  (`cylinder-hewat`, `mu_r`); `broadening` `{peak_type, parameters}` with
+  `cwl-pseudo-voigt` (both calculators), `cwl-pseudo-voigt-berar-baldinozzi-asymmetry`
+  (CrysPy) or `cwl-thompson-cox-hastings` (CrysFML, FCJ `asym_fcj_1/2`), and
+  `cutoff_fwhm` (CrysPy only). Gaussian FWHM² = U tan²θ + V tanθ + W (deg²),
+  Lorentzian FWHM = X tanθ + Y/cosθ (deg; GSAS-II's X and Y swap roles). A stated
+  profile that makes either width negative at a point handed to the engine is
+  an error (easydiffraction would compute a wrong pattern without a message).
+- **Background**: `chebyshev`, over the fit window's first and last points.
+- **Phase block**: core's `space_group`, `unit_cell`, `atoms` (`Uiso` and
+  `Uaniso` in Ų, used as given), plus `scale` (≥ 0: a phase may contribute
+  nothing). Symmetry ties become one easydiffraction parameter per tie group,
+  the one easydiffraction leaves free.
+- **Space groups**: the canonical name maps to one of easydiffraction's 230
+  short names plus a setting code (531 settings); each calculator accepts only
+  the settings it was verified to compute (CrysPy 437, CrysFML 230; the error
+  names one it computes, or the other calculator).
+- **Calculator-specific rules**: `Uaniso` needs CrysPy (CrysFML is handed only
+  B = 8π²·Ueq). With CrysPy, an atom on a special position with a free
+  coordinate must be written in the pattern of easydiffraction's Wyckoff
+  template for its site (CrysPy computes wrong intensities for other equivalent
+  writings); the run refuses it before calculating and names the position to
+  write.
+- **Refinement controls** (required): `calculator` (`cryspy` | `crysfml`),
+  `minimizer` (`lmfit (leastsq)`), `max_iterations` (lmfit's maximum number of
+  function evaluations), `chi_square_change_tolerance`,
+  `parameter_change_tolerance`, `gradient_tolerance`. No refine flag set = a
+  simulation (the pattern is calculated, lmfit is not run).
+- **Fit window and data**: easydiffraction gets exactly the weighted points
+  with min ≤ 2θ ≤ max (open ends: the data's first or last weighted point), as
+  a CIF data loop at full precision; a weight above 1e8 (σ < 1e-4) on one of
+  them is an error (easydiffraction would replace σ by 1.0 without saying so).
+- **Results**: `rwp`, `r_exp`, `gof`, `chi2_red` from PowderLine's uniform fit
+  statistics over the window (Rwp equal to easydiffraction's); its values,
+  calculator, peak type, `parameters_requested` and `parameters_varied`
+  (lmfit's count) under `engine_details`. The background column is
+  easydiffraction's own. CrysFML reports no reflection list, so no peak lists
+  are written with it. Warnings: `easydiffraction_parameters_not_varied`,
+  `easydiffraction_parameter_at_limit`, `easydiffraction_phase_contributes_nothing`
+  (informative), `easydiffraction_fit_not_converged` (the values are reported),
+  `easydiffraction_negative_width` (the refined profile makes a width negative
+  in the window), `easydiffraction_reflections_not_available` (CrysFML). Any
+  non-finite calculated value is a divergence error.
 
 ---
 

From a0119d73f52df264a0740529339156b0d7392c9e Mon Sep 17 00:00:00 2001
From: acorrao <95718914+AdamCorrao@users.noreply.github.com>
Date: Fri, 9 Oct 2026 22:35:52 -0400
Subject: [PATCH 12/20] fix(easydiffraction): write the data loop without
 exponents (EB-89)

easydiffraction 0.21.1's CIF data loop cannot read exponent notation
(5e-05, 5E-05, 1e+16: an opaque TypeError), and repr() writes it for
|v| < 1e-4 or >= 1e16, so normalized intensities (allowed with
sigma >= 1e-4, A159) crashed the run. Numbers are now written positional
at full precision (numpy format_float_positional, unique: exact round
trip). Test: intensities ~1e-5 with sigma 1e-4 reach the engine exactly.

Assisted-by: claude-code:claude-opus-5-5
---
 .../gateways/easydiffraction/native_builder.py   |  9 +++++++--
 tests/test_easydiffraction_native.py             | 16 ++++++++++++++++
 2 files changed, 23 insertions(+), 2 deletions(-)

diff --git a/src/powderline/gateways/easydiffraction/native_builder.py b/src/powderline/gateways/easydiffraction/native_builder.py
index c69b67e..fd2c9b4 100644
--- a/src/powderline/gateways/easydiffraction/native_builder.py
+++ b/src/powderline/gateways/easydiffraction/native_builder.py
@@ -83,13 +83,18 @@ def structure_name(phase: str) -> str:
     return phase.lower()
 
 
+def _cif_number(v) -> str:
+    """``v`` at full precision without an exponent: easydiffraction's CIF loop cannot read ``5e-05`` (EB-89)."""
+    return np.format_float_positional(float(v), unique=True, trim="-")
+
+
 def data_cif(tth: np.ndarray, yobs: np.ndarray, sigma: np.ndarray) -> str:
-    """An experiment CIF holding only the experiment type and the data, numbers at full precision (EB-72)."""
+    """An experiment CIF holding only the experiment type and the data, numbers at full precision (EB-72, EB-89)."""
     lines = ["data_" + EXPERIMENT_NAME, "_experiment_type.sample_form powder",
              '_experiment_type.beam_mode "constant wavelength"', "_experiment_type.radiation_probe xray",
              "_experiment_type.scattering_type bragg", "", "loop_", "_data.two_theta", "_data.intensity_meas",
              "_data.intensity_meas_su"]
-    lines += [f"{float(x)!r} {float(y)!r} {float(s)!r}" for x, y, s in zip(tth, yobs, sigma)]
+    lines += [f"{_cif_number(x)} {_cif_number(y)} {_cif_number(s)}" for x, y, s in zip(tth, yobs, sigma)]
     return "\n".join(lines) + "\n"
 
 
diff --git a/tests/test_easydiffraction_native.py b/tests/test_easydiffraction_native.py
index 1586f72..23b47d7 100644
--- a/tests/test_easydiffraction_native.py
+++ b/tests/test_easydiffraction_native.py
@@ -306,6 +306,22 @@ def test_builder_data_sigma(lab6_crysfml_tch_build):
     np.testing.assert_allclose(ed_sigma, sigma_expected, rtol=1e-15)
 
 
+def test_builder_small_intensities_handed_exactly():
+    """Normalized data (intensities ~1e-5, sigma >= 1e-4 as A159 requires) reach the engine exactly: the CIF
+    loop is written without exponents, which easydiffraction's reader cannot parse (EB-89)."""
+    recipe = _load_fixture("lab6_slots_simulation.json")
+    xrd = recipe["payload"]["xrd_data"]
+    xrd["Itth"] = [y * 1e-6 for y in xrd["Itth"]]
+    xrd["Itth_weights"] = [1e8] * len(xrd["Itth"])  # sigma = 1e-4
+    model = schema.validate_recipe(recipe)
+    build = native_builder.build_project(model)
+    mask = model.payload.window_mask()
+    np.testing.assert_array_equal(np.asarray(build.experiment.data.intensity_meas, dtype=float),
+                                  np.asarray(xrd["Itth"], dtype=float)[mask])
+    np.testing.assert_array_equal(np.asarray(build.experiment.data.intensity_meas_su, dtype=float), 1e-4)
+    assert "e-" not in native_builder.data_cif(np.array([5e-5]), np.array([1e16]), np.array([1e-4])).lower()
+
+
 def test_builder_free_parameters_lab6_crysfml_tch(lab6_crysfml_tch_build):
     """Free parameters for lab6_crysfml_tch: exactly the expected set."""
     build = lab6_crysfml_tch_build

From f1c9bcea92d60d8b313d58d24c3c6cfe426d0944 Mon Sep 17 00:00:00 2001
From: acorrao <95718914+AdamCorrao@users.noreply.github.com>
Date: Fri, 9 Oct 2026 22:50:45 -0400
Subject: [PATCH 13/20] test(easydiffraction): the CrysPy LaB6 golden carries
 the negative-width warning (A171)

The refined CrysPy pseudo-Voigt profile has broad_lorentz_x = -0.098(4),
so X tan + Y / cos is negative from 11.2 to 15 deg 2theta and the run now
warns easydiffraction_negative_width. Values unchanged (regenerated with
make_goldens.py lab6_cryspy_pv.json; only the warnings list differs).

Assisted-by: claude-code:claude-opus-5-5
---
 tests/data/easydiffraction/native/golden/lab6_cryspy_pv.json | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/tests/data/easydiffraction/native/golden/lab6_cryspy_pv.json b/tests/data/easydiffraction/native/golden/lab6_cryspy_pv.json
index d2087c6..2c524fe 100644
--- a/tests/data/easydiffraction/native/golden/lab6_cryspy_pv.json
+++ b/tests/data/easydiffraction/native/golden/lab6_cryspy_pv.json
@@ -537,6 +537,8 @@
     }
    ]
   },
-  "warnings": []
+  "warnings": [
+   "easydiffraction_negative_width"
+  ]
  }
 }

From 3b1feec8bfe227a99633a12922c96cacfa4e7ade Mon Sep 17 00:00:00 2001
From: acorrao <95718914+AdamCorrao@users.noreply.github.com>
Date: Fri, 9 Oct 2026 23:48:45 -0400
Subject: [PATCH 14/20] feat(gsasii): report whether a Rietveld refinement
 converged (A172)

fit_report reads GSAS-II's Rvals['converged'] (the last cycle's chi^2
change below its tolerance) into engine_details['converged'] and warns
gsasii_fit_not_converged when it is False, values kept (as A166 for
easydiffraction; not in a simulation). Single peak fitting reports
converged None: DoPeakFit keeps no convergence flag (EB-85). fit_report.py
is neither frozen nor hashed.

Tests: fit_report on a faked run (False warns, True and simulation do
not); LaB6 with 2 cycles is a success with the warning; the 5-cycle LaB6
converges; SPF reports None. Default suite 3029 passed, 19 skipped.

Assisted-by: claude-code:claude-opus-5-5
---
 docs/SCHEMA_HISTORY.md                       |  6 ++--
 src/powderline/gateways/gsasii/fit_report.py | 19 ++++++++++--
 tests/test_gsasii_native_run.py              | 31 ++++++++++++++++++++
 3 files changed, 52 insertions(+), 4 deletions(-)

diff --git a/docs/SCHEMA_HISTORY.md b/docs/SCHEMA_HISTORY.md
index c2ab583..d9fd64b 100644
--- a/docs/SCHEMA_HISTORY.md
+++ b/docs/SCHEMA_HISTORY.md
@@ -252,9 +252,11 @@ core `==1.0.0`. A 0.26.0 `GSASII_*` recipe is converted with
   statistics over the stated fit window (`None` where undefined, e.g. no
   degrees of freedom); `simulation_mode` (a simulation gets the same
   statistics; against placeholder data they mean nothing); GSAS-II's own
-  values, `parameters_requested` and `parameters_varied` under
+  values, `parameters_requested`, `parameters_varied` and `converged`
+  (Rietveld; GSAS-II keeps no such flag for a peak fit) under
   `engine_details`; structured `warnings` (defaults applied, GSAS-II's
-  refinement messages, fewer parameters varied than requested). A refinement
+  refinement messages, fewer parameters varied than requested, a Rietveld
+  refinement that stopped before converging, values kept). A refinement
   that diverges (a non-finite calculated pattern) is a failure with a clear
   message; GSAS-II itself does not flag it.
 
diff --git a/src/powderline/gateways/gsasii/fit_report.py b/src/powderline/gateways/gsasii/fit_report.py
index 2cc2fc5..62d555e 100644
--- a/src/powderline/gateways/gsasii/fit_report.py
+++ b/src/powderline/gateways/gsasii/fit_report.py
@@ -17,7 +17,12 @@
 - GSAS-II's refinement message (``Rvals['msg']``: parameters dropped as
   singular, SVD problems, limits), which ``G2strMain.Refine`` only prints
   (EB-32), as a structured warning; and a warning when GSAS-II varied fewer
-  parameters than the recipe requested (A128).
+  parameters than the recipe requested (A128);
+- whether a Rietveld refinement converged (``Rvals['converged']``: the last
+  cycle's chi^2 change below GSAS-II's tolerance), as ``engine_details['converged']``
+  and the informative warning ``gsasii_fit_not_converged`` when it did not
+  (values kept, as for easydiffraction, A166, A172; EB-85). A peak fit has no such
+  flag (``DoPeakFit`` drops scipy's), so ``converged`` is ``None`` there.
 
 A calculated pattern that is not finite inside the fit window means the
 refinement diverged; GSAS-II does not report that as a failure (its wR shows
@@ -91,7 +96,9 @@ def fit_report(proj, hist, recipe, engine_rwp, engine_rvals=None) -> dict:
         "parameters_requested": requested,
         "parameters_varied": n_params,
         "message": message or None,
+        "converged": None if spf or rvals.get("converged") is None else bool(rvals["converged"]),
     }
+    simulation = recipe.payload.refinement_controls.refinement_cycles == 1
     warnings = []
     if message:
         dropped = _dropped(message)
@@ -101,6 +108,14 @@ def fit_report(proj, hist, recipe, engine_rwp, engine_rvals=None) -> dict:
                      + (f" ({dropped} parameter(s) dropped as singular are still counted in "
                         "parameters_varied, GSAS-II's own count, EB-33)" if dropped else "")),
             field_path=None))
+    if details["converged"] is False and not simulation:
+        warnings.append(StructuredWarning(
+            code="gsasii_fit_not_converged",
+            message=(f"GSAS-II stopped after {recipe.payload.refinement_controls.refinement_cycles} cycle(s) without "
+                     "converging (its last chi^2 change was above its tolerance); the values are reported as they "
+                     "stand. Likely causes: too few cycles (refinement_cycles) or poorly conditioned parameters "
+                     "(strong correlations); check the ESDs and GSAS-II's message"),
+            field_path="payload.refinement_controls.refinement_cycles"))
     if n_params < requested:
         warnings.append(StructuredWarning(
             code="gsasii_parameters_not_varied",
@@ -110,5 +125,5 @@ def fit_report(proj, hist, recipe, engine_rwp, engine_rvals=None) -> dict:
                      + "; compare refined_parameters with the recipe's refine flags"),
             field_path=None))
     return {"rwp": num(stats.rwp), "r_exp": num(stats.rexp), "gof": num(stats.gof), "chi2_red": num(stats.chi2_red),
-            "simulation_mode": recipe.payload.refinement_controls.refinement_cycles == 1,
+            "simulation_mode": simulation,
             "engine_details": details, "warnings": warnings}
diff --git a/tests/test_gsasii_native_run.py b/tests/test_gsasii_native_run.py
index 4cad907..7ce7b46 100644
--- a/tests/test_gsasii_native_run.py
+++ b/tests/test_gsasii_native_run.py
@@ -57,6 +57,8 @@ def test_standard_fit_statistics_and_engine_details(lab6_result):
     assert abs(r["rwp"] - d["rwp"]) < 0.05  # core Rwp vs GSAS-II's wR (same data; A23 documents differences)
     assert abs(r["gof"] - d["gof"]) / d["gof"] < 0.01  # Rietveld: GSAS-II's 'GOF' is sqrt(reduced chi^2) (EB-52)
     assert r["gof"] == pytest.approx(r["chi2_red"] ** 0.5)
+    assert d["converged"] is True  # GSAS-II's Rvals['converged'] (A172)
+    assert "gsasii_fit_not_converged" not in [w["code"] for w in r["warnings"]]
     json.dumps(d)  # crosses the server boundary
 
 
@@ -173,6 +175,7 @@ def test_spf_runs_with_standard_statistics(tmp_path):
     assert isinstance(r["engine_details"]["gof"], float)  # DoPeakFit's own reduced chi^2 (EB-52; ledger R16)
     assert r["rwp"] == pytest.approx(r["engine_details"]["rwp"], rel=1e-9)  # A149/R17: SPF fits the stated window too
     assert r["simulation_mode"] is False
+    assert r["engine_details"]["converged"] is None  # DoPeakFit keeps no convergence flag (A172)
 
 
 
@@ -211,6 +214,34 @@ def test_fewer_parameters_varied_than_requested_warns():
     assert fit_report(proj, hist, recipe, engine_rwp=1.0)["warnings"] == []
 
 
+@pytest.mark.parametrize("converged, cycles, warned", [(False, 5, True), (True, 5, False), (False, 1, False)])
+def test_not_converged_is_reported_with_values_kept(converged, cycles, warned):
+    """GSAS-II's Rvals['converged'] goes to engine_details; False warns, except in a simulation (A172, EB-85)."""
+    raw = _lab6()
+    raw["payload"]["refinement_controls"]["refinement_cycles"] = cycles
+    if cycles == 1:  # a simulation refines nothing
+        raw = json.loads(json.dumps(raw).replace("true", "false"))
+    recipe = validate_recipe(raw)
+    proj, hist = _fake_run(recipe, lambda y: y * 1.01, parameters_requested(recipe))
+    proj.data["Covariance"]["data"]["Rvals"]["converged"] = converged
+    out = fit_report(proj, hist, recipe, engine_rwp=1.0)
+    assert out["engine_details"]["converged"] is converged
+    hits = [w for w in out["warnings"] if w["code"] == "gsasii_fit_not_converged"]
+    assert len(hits) == int(warned)
+    if warned:
+        assert hits[0]["field_path"] == "payload.refinement_controls.refinement_cycles"
+
+
+def test_two_cycles_lab6_not_converged(tmp_path):
+    """LaB6 with 2 cycles: GSAS-II stops before converging; a success with the warning (A172, EB-85)."""
+    recipe = _lab6()
+    recipe["payload"]["refinement_controls"]["refinement_cycles"] = 2
+    r = powderline.run(recipe, tmp_path, execution_mode="subprocess")
+    assert r["success"], r.get("error")
+    assert r["engine_details"]["converged"] is False
+    assert "gsasii_fit_not_converged" in [w["code"] for w in r["warnings"]]
+
+
 def test_undefined_statistic_is_none_not_nan():
     """No degrees of freedom: r_exp, gof and chi2_red are undefined; None in every execution mode (JSON-safe)."""
     recipe = validate_recipe(_lab6())

From 585ba694cc068d234aa88dfb35ac3ef1770dfa29 Mon Sep 17 00:00:00 2001
From: acorrao <95718914+AdamCorrao@users.noreply.github.com>
Date: Sat, 10 Oct 2026 11:30:01 -0400
Subject: [PATCH 15/20] fix(easydiffraction): read the reflection list
 strictly; tests for six safeguards (re/06 PR review N1, N5)

A non-finite value in easydiffraction's reflection list (d-spacing, 2theta,
F^2) is now the divergence error, as the profile and refined values are
(A154). New tests for safeguards that no test caught when disabled: the
EB-47 site check, interior zero-weight points not handed, the RAISE
reaction against ED_LOG_REACTION=WARN (EB-48), the not-varied warning
(A128), y_bkg = easydiffraction's own Chebyshev (A157 B5), and the
divergence error for a non-finite refined value or reflection.

Assisted-by: claude-code:claude-opus-5-5
---
 .../gateways/easydiffraction/native_run.py    | 20 ++--
 tests/test_easydiffraction_native.py          | 99 +++++++++++++++++++
 2 files changed, 113 insertions(+), 6 deletions(-)

diff --git a/src/powderline/gateways/easydiffraction/native_run.py b/src/powderline/gateways/easydiffraction/native_run.py
index 757b467..fa996d2 100644
--- a/src/powderline/gateways/easydiffraction/native_run.py
+++ b/src/powderline/gateways/easydiffraction/native_run.py
@@ -14,8 +14,8 @@
   handed to lmfit, which varies every one of them; A41). easydiffraction's own
   values go under ``engine_details``; an undefined statistic is ``None``.
 - **Strict reading** (A130, A154): a non-finite calculated point, background
-  point or refined value is the divergence error; an undetermined ESD is
-  left empty.
+  point, refined value or reflection-list value is the divergence error; an
+  undetermined ESD is left empty.
 - **Background column** (A152's principle): easydiffraction's own
   ``intensity_bkg`` on the fitted points.
 - **Reflection lists**: CrysPy's per phase; CrysFML provides none, and the
@@ -144,14 +144,16 @@ def build_result(model, build: Build, out: Path, warnings: list, *, elapsed: flo
     unit_cells = {name: _cell_rows(model, build, name) for name in p.phases}
     peak_lists = {}
     if expt.refln is not None:
-        refln = expt.refln
-        ids = np.asarray(refln.structure_id)
+        refln = _refln_arrays(expt.refln)
+        for key in ("d_spacing", "two_theta", "f_squared_calc"):
+            if not np.isfinite(refln[key].astype(float)).all():
+                raise _diverged(f"the reflection list ({key})")
         for name in p.phases:
-            sel = ids == structure_name(name)
+            sel = refln["structure_id"] == structure_name(name)
             peak_lists[name] = [
                 {"h": int(h), "k": int(k), "l": int(l), "d_spacing": float(d), "2theta": float(t),
                  "F_calc_squared": float(f2), "phase": name}
-                for h, k, l, d, t, f2 in zip(*(np.asarray(getattr(refln, a))[sel] for a in (
+                for h, k, l, d, t, f2 in zip(*(refln[a][sel] for a in (
                     "index_h", "index_k", "index_l", "d_spacing", "two_theta", "f_squared_calc")))]
     else:
         warnings.append(StructuredWarning(
@@ -213,6 +215,12 @@ def build_result(model, build: Build, out: Path, warnings: list, *, elapsed: flo
     }
 
 
+def _refln_arrays(refln) -> dict:
+    """easydiffraction's reflection list as arrays, one per column the reports use."""
+    return {a: np.asarray(getattr(refln, a)) for a in (
+        "structure_id", "index_h", "index_k", "index_l", "d_spacing", "two_theta", "f_squared_calc")}
+
+
 def _percent(v):
     return None if v is None else 100.0 * float(v)
 
diff --git a/tests/test_easydiffraction_native.py b/tests/test_easydiffraction_native.py
index 23b47d7..b60607d 100644
--- a/tests/test_easydiffraction_native.py
+++ b/tests/test_easydiffraction_native.py
@@ -766,6 +766,105 @@ def test_run_validate_only(tmp_path):
     assert "engine_schema_version" in result
 
 
+# ============================================================================
+# Safeguards without a test before the re/06 PR review (record N1, N5)
+# ============================================================================
+
+
+def test_builder_site_mismatch_raises(monkeypatch):
+    """EB-47: an atom whose easydiffraction multiplicity differs from core's is refused before the run."""
+    model = schema.validate_recipe(_load_fixture("lab6_crysfml_tch.json"))
+    phase_class = type(model.payload.phases["LaB6"])
+    core_site = phase_class.site
+
+    def site(self, label):
+        s = core_site(self, label)
+        return Mock(multiplicity=s.multiplicity * 2) if label == "B" else s
+
+    monkeypatch.setattr(phase_class, "site", site)
+    with pytest.raises(EngineExecutionError, match=r"payload\.phases\.LaB6\.atoms\.B: .*core has multiplicity 12 \(EB-47\)"):
+        native_builder.build_project(model)
+
+
+def test_builder_interior_zero_weights_not_handed():
+    """Zero-weight points inside the window (a masked region) are not handed to easydiffraction (A154, A158)."""
+    recipe = _load_fixture("lab6_crysfml_tch.json")
+    xrd = recipe["payload"]["xrd_data"]
+    masked = [i for i, t in enumerate(xrd["tth"]) if 5.0 <= t <= 5.1]
+    for i in masked:
+        xrd["Itth_weights"][i] = 0.0
+    model = schema.validate_recipe(recipe)
+    mask = model.payload.window_mask()
+    assert masked and not mask[masked].any()
+    build = native_builder.build_project(model)
+    np.testing.assert_array_equal(np.asarray(build.experiment.data.x, dtype=float),
+                                  np.asarray(xrd["tth"], dtype=float)[mask])
+
+
+def test_builder_sets_raise_reaction(monkeypatch):
+    """EB-48: a value easydiffraction refuses raises, even when the user's environment asks it to warn."""
+    from easydiffraction.utils.logging import Logger
+
+    monkeypatch.setenv("ED_LOG_REACTION", "WARN")
+    Logger.configure()
+    try:
+        build = native_builder.build_project(schema.validate_recipe(_load_fixture("lab6_crysfml_tch.json")))
+        with pytest.raises(TypeError, match="outside"):
+            build.structures["LaB6"].cell.length_a = 35.0  # above easydiffraction's 30 A limit (EB-71)
+    finally:
+        Logger.configure(reaction=Logger.Reaction.RAISE)
+
+
+def test_run_not_varied_warning(tmp_path, monkeypatch):
+    """A128: fewer parameters varied than the recipe requests gives easydiffraction_parameters_not_varied."""
+    recipe = _load_fixture("lab6_crysfml_tch.json")
+    recipe["payload"]["refinement_controls"]["max_iterations"] = 3
+    requested = native_run.parameters_requested
+    monkeypatch.setattr(native_run, "parameters_requested", lambda model: requested(model) + 1)
+    result = gateway.run(recipe, str(tmp_path))
+    hits = [w for w in result["warnings"] if w["code"] == "easydiffraction_parameters_not_varied"]
+    assert len(hits) == 1 and "requests 14" in hits[0]["message"] and "varied 13" in hits[0]["message"]
+
+
+def test_run_y_bkg_is_the_engines_chebyshev(lab6_crysfml_tch_result):
+    """A157 B5: y_bkg is easydiffraction's Chebyshev at the refined coefficients over the handed points' range."""
+    fp = lab6_crysfml_tch_result["fit_profile"]
+    rows = lab6_crysfml_tch_result["refined_parameters"].set_index("parameter_name")
+    x = fp["two_theta"].to_numpy(dtype=float)
+    u = (x - x.min()) / (x.max() - x.min()) * 2 - 1
+    coefficients = [rows.loc[f"background_coefficient_{k}", "value"] for k in range(6)]
+    np.testing.assert_allclose(fp["y_bkg"].to_numpy(dtype=float), np.polynomial.chebyshev.chebval(u, coefficients),
+                               rtol=1e-12, atol=1e-12)
+
+
+def test_run_divergence_nan_refined_value(tmp_path):
+    """A non-finite refined value is the divergence error (A130, A154)."""
+    model = schema.validate_recipe(_load_fixture("lab6_cryspy_pv.json"))
+    build = native_builder.build_project(model)
+    build.project.analysis.calculate()
+    build.free[0].parameter._set_value_from_minimizer(float("nan"))  # as lmfit could leave it
+    with pytest.raises(EngineExecutionError, match=f"diverged.*{build.free[0].path}"):
+        native_run.build_result(model, build, tmp_path, [], elapsed=0.0, fit_info={})
+
+
+def test_run_divergence_nan_in_reflection_list(tmp_path, monkeypatch):
+    """A non-finite value in the reflection list is the divergence error (A154)."""
+    model = schema.validate_recipe(_load_fixture("lab6_slots_simulation.json"))
+    build = native_builder.build_project(model)
+    build.project.analysis.calculate()
+    arrays = native_run._refln_arrays
+
+    def with_nan(refln):
+        out = arrays(refln)
+        out["f_squared_calc"] = out["f_squared_calc"].astype(float)
+        out["f_squared_calc"][0] = np.nan
+        return out
+
+    monkeypatch.setattr(native_run, "_refln_arrays", with_nan)
+    with pytest.raises(EngineExecutionError, match=r"diverged.*reflection list \(f_squared_calc\)"):
+        native_run.build_result(model, build, tmp_path, [], elapsed=0.0, fit_info={})
+
+
 def test_zero_gsasii_imports_subprocess():
     """A subprocess that blocks GSASII imports can import native_run and schema."""
     import textwrap

From 1c9e499f4089055f1dc18b593dfbf3f965cfe2f9 Mon Sep 17 00:00:00 2001
From: acorrao <95718914+AdamCorrao@users.noreply.github.com>
Date: Sat, 10 Oct 2026 14:42:08 -0400
Subject: [PATCH 16/20] fix(easydiffraction): verify settings on every special
 site; CrysPy refuses nine origin-1 settings (A174)

CrysPy computes template-form special positions with a free coordinate
wrongly in nine origin-choice-1 settings although their general position
is right (re/06 PR review S1, EB-77). The settings verification now also
compares, per calculator, every special Wyckoff site's pattern with the
calculator's own P 1 expansion (raw R < 1e-3; CrysFML's general position
by raw R too, N7), and the support table is regenerated: CrysPy 437 -> 428
(F d d d:1, F d -3 m:1, F d -3:1, P n -3 m:1, P 4/n n c:1, P 42/n n m:1,
I 41/a:1, I 41/a m d:1, I 41/a c d:1), CrysFML 230 unchanged. The error
names the origin-2 setting.

Assisted-by: claude-code:claude-opus-5-5
---
 scripts/verify_easydiffraction_settings.py    | 97 ++++++++++++++-----
 .../gateways/easydiffraction/schema.py        |  2 +-
 .../easydiffraction/space_group_support.py    | 16 +--
 tests/test_easydiffraction_schema.py          |  5 +-
 tests/test_easydiffraction_space_groups.py    |  8 +-
 5 files changed, 86 insertions(+), 42 deletions(-)

diff --git a/scripts/verify_easydiffraction_settings.py b/scripts/verify_easydiffraction_settings.py
index ecd7c35..4f4f975 100644
--- a/scripts/verify_easydiffraction_settings.py
+++ b/scripts/verify_easydiffraction_settings.py
@@ -1,24 +1,29 @@
 """Verify which space-group settings each easydiffraction calculator computes correctly (re/06, EB-42, EB-80).
 
-For every entry of ``space_group_table.SPACE_GROUPS``: one Fe atom at a general
-position (0.137, 0.271, 0.389) in a cell of the setting's crystal system.
-
-Each calculator is verified on its own (A170):
-
-- CrysPy: per-reflection F^2 against a reference computed here (the orbit
-  expanded with gemmi's operations of the canonical setting, i.e. the ITC
-  operators; IT92 form factors, isotropic Debye-Waller), R after a least-squares
-  scale. Sensitive to the hand: CrysPy computes P 31 with P 32's operators (same
-  powder pattern, the other hand per reflection), so P 31 fails.
-- CrysFML (no reflection list, operators not exposed): its calculated pattern
-  against its own pattern of the same orbit written out in P 1 (no symmetry
-  handling involved), same pseudo-Voigt profile, R after a least-squares scale.
-
-A setting passes with R < ``R_PASS`` (easydiffraction 0.21.1: CrysPy passes R <= 0.009,
-failures >= 0.075; CrysFML passes R < 1e-4, failures >= 0.11; a failure means a misread
-setting). An engine error fails that calculator only (EB-84: the 53 crashes are CrysPy's). The result is written to
+For every entry of ``space_group_table.SPACE_GROUPS``, in a cell of the setting's
+crystal system, each calculator is verified on its own (A170):
+
+- the general position (0.137, 0.271, 0.389):
+  - CrysPy: per-reflection F^2 against a reference computed here (the orbit
+    expanded with gemmi's operations of the canonical setting, i.e. the ITC
+    operators; IT92 form factors, isotropic Debye-Waller), R after a least-squares
+    scale (the form-factor tables differ by a few %), passing R < ``R_PASS``.
+    Sensitive to the hand: CrysPy computes P 31 with P 32's operators (same powder
+    pattern, the other hand per reflection), so P 31 fails;
+  - CrysFML (no reflection list, operators not exposed): its pattern against its
+    own pattern of the same orbit written out in P 1 (no symmetry handling
+    involved), raw R (no scale), passing R < ``R_P1``;
+- then every special Wyckoff site of easydiffraction's table, one atom at the
+  site's template evaluated at the same generic values: the calculator's pattern
+  against its own P 1 expansion, raw R < ``R_P1`` (re/06 PR review S1, A174:
+  CrysPy computes template-form special positions wrongly in nine origin-1
+  settings although their general position is right).
+
+easydiffraction 0.21.1: CrysPy's general position passes R <= 0.009, fails >= 0.075; every
+P 1 comparison passes R <= 1.8e-5 (CrysFML is single precision, EB-90) and fails >= 0.11.
+An engine error fails that calculator only (EB-84: the 53 crashes are CrysPy's). The result is written to
 ``src/powderline/gateways/easydiffraction/space_group_support.py``, which the schema
-uses so that validation needs no easydiffraction. About an hour; ``--jobs N`` runs
+uses so that validation needs no easydiffraction. About two hours of CPU; ``--jobs N`` runs
 N processes. ``--check XHM ...`` re-verifies only the named settings against the
 committed module (the test does this for a fixed sample).
 
@@ -28,6 +33,7 @@
 from __future__ import annotations
 
 import math
+import re
 import sys
 import tempfile
 from importlib.metadata import version
@@ -42,6 +48,7 @@
 U = 0.005
 WAVELENGTH = 0.5
 R_PASS = 0.03
+R_P1 = 1e-3
 _CELLS = {"cubic": (5.1, 5.1, 5.1, 90, 90, 90), "tetragonal": (5.1, 5.1, 7.3, 90, 90, 90),
           "hexagonal": (5.1, 5.1, 7.3, 90, 90, 120), "trigonal": (5.1, 5.1, 7.3, 90, 90, 120),
           "orthorhombic": (5.1, 6.2, 7.3, 90, 90, 90), "triclinic": (5.1, 6.2, 7.3, 81, 103, 95)}
@@ -65,11 +72,11 @@ def cell_for(sg: gemmi.SpaceGroup) -> tuple:
     return _CELLS[system]
 
 
-def orbit(sg: gemmi.SpaceGroup) -> list[np.ndarray]:
-    """The general position ``XYZ``'s orbit under gemmi's (ITC) operations, each point once, in [0, 1)."""
+def orbit(sg: gemmi.SpaceGroup, xyz=XYZ) -> list[np.ndarray]:
+    """The orbit of ``xyz`` (default: the general position) under gemmi's (ITC) operations, each point once, in [0, 1)."""
     pts = []
     for op in sg.operations():
-        q = np.mod(np.array(op.apply_to_xyz(list(XYZ)), dtype=float), 1.0)
+        q = np.mod(np.array(op.apply_to_xyz(list(xyz)), dtype=float), 1.0)
         if not any(np.allclose(np.mod(q - r + 0.5, 1.0) - 0.5, 0, atol=1e-9) for r in pts):
             pts.append(q)
     return pts
@@ -128,6 +135,39 @@ def _pattern(experiment) -> np.ndarray:
     return np.asarray(arrays["calc"]) - np.asarray(arrays["bkg"])
 
 
+def _raw_r(a: np.ndarray, b: np.ndarray) -> float:
+    return float(np.sum(np.abs(a - b)) / np.sum(np.abs(b)))
+
+
+def _evaluate(template: str) -> tuple:
+    """easydiffraction's Wyckoff template, e.g. ``"(x,2x,1/4)"``, at the generic values ``XYZ``, in [0, 1)."""
+    values = dict(zip("xyz", XYZ))
+    exprs = [re.sub(r"(\d)([xyz])", r"\1*\2", e.strip()) for e in template.strip("()").split(",")]
+    return tuple(float(eval(e, {"__builtins__": {}}, values)) % 1.0 for e in exprs)
+
+
+def special_sites(name: str, code: str, sg: gemmi.SpaceGroup) -> list[tuple[str, str, tuple]]:
+    """``(letter, template, position)`` for every special Wyckoff site of easydiffraction's table."""
+    import easydiffraction.crystallography.crystallography as ecr
+
+    general = len(orbit(sg))
+    table = ecr.space_group_wyckoff_table(name, code or None) or {}
+    return [(letter, info["coords_xyz"][0], _evaluate(info["coords_xyz"][0]))
+            for letter, info in sorted(table.items()) if info["multiplicity"] < general]
+
+
+def _sites_problem(name: str, code: str, sg: gemmi.SpaceGroup, cell: tuple, calculator: str,
+                   data_path: Path) -> str | None:
+    """The first special site the calculator computes wrongly (its pattern vs its own P 1 expansion), or ``None``."""
+    for letter, template, xyz in special_sites(name, code, sg):
+        y = _pattern(_experiment(name, code, cell, calculator, data_path, atoms=(xyz,)))
+        y_p1 = _pattern(_experiment("P 1", "", cell, calculator, data_path, atoms=orbit(sg, xyz)))
+        r = _raw_r(y, y_p1)
+        if not r < R_P1:
+            return f"site {letter} {template} R={r:.3g}"
+    return None
+
+
 def verify(xhm: str, entry: tuple, data_path: Path) -> tuple[bool, bool, str]:
     """``(cryspy_ok, crysfml_ok, note)`` for one setting; each calculator on its own (A170)."""
     name, code, _default = entry
@@ -141,13 +181,19 @@ def verify(xhm: str, entry: tuple, data_path: Path) -> tuple[bool, bool, str]:
         keep = fr > 1e-6 * fr.max()
         r_cryspy = _ls_r(fc[keep], fr[keep])
         cryspy_ok, cryspy_note = r_cryspy < R_PASS, f"cryspy R={r_cryspy:.3f}"
+        if cryspy_ok:
+            bad = _sites_problem(name, code, sg, cell, "cryspy", data_path)
+            cryspy_ok, cryspy_note = bad is None, cryspy_note + (f", {bad}" if bad else "")
     except Exception as exc:  # noqa: BLE001  an engine crash means the setting is unusable
         cryspy_ok, cryspy_note = False, f"cryspy {type(exc).__name__}: {str(exc)[:60]}"
     try:
         y_setting = _pattern(_experiment(name, code, cell, "crysfml", data_path))
         y_p1 = _pattern(_experiment("P 1", "", cell, "crysfml", data_path, atoms=orbit(sg)))
-        r_crysfml = _ls_r(y_setting, y_p1)
-        crysfml_ok, crysfml_note = r_crysfml < R_PASS, f"crysfml R={r_crysfml:.3f}"
+        r_crysfml = _raw_r(y_setting, y_p1)
+        crysfml_ok, crysfml_note = r_crysfml < R_P1, f"crysfml R={r_crysfml:.3g}"
+        if crysfml_ok:
+            bad = _sites_problem(name, code, sg, cell, "crysfml", data_path)
+            crysfml_ok, crysfml_note = bad is None, crysfml_note + (f", {bad}" if bad else "")
     except Exception as exc:  # noqa: BLE001
         crysfml_ok, crysfml_note = False, f"crysfml {type(exc).__name__}: {str(exc)[:60]}"
     return cryspy_ok, crysfml_ok, f"{cryspy_note}, {crysfml_note}"
@@ -178,8 +224,9 @@ def render(results: list) -> str:
         "",
         "Generated by ``scripts/verify_easydiffraction_settings.py`` from easydiffraction",
         f"{version('easydiffraction')} by computation (EB-42, EB-80): a setting is listed when the calculator's",
-        "per-reflection structure factors (CrysPy, against an ITC reference) or pattern (CrysFML, against its own",
-        f"pattern of the orbit written out in P 1) for a general-position atom match within R < {R_PASS} (A170).",
+        "per-reflection structure factors (CrysPy, against an ITC reference, R < " + f"{R_PASS}" + ") or pattern (CrysFML,",
+        f"against its own pattern of the orbit written out in P 1, R < {R_P1}) for a general-position atom match (A170),",
+        f"and its pattern of every special Wyckoff site equals its own P 1 expansion (R < {R_P1}; A174).",
         "CrysFML is handed only the short symbol, so it misreads most non-default settings; easydiffraction's cell",
         "constraints assume b-unique monoclinic cells; some settings crash in CrysPy.",
         '"""',
diff --git a/src/powderline/gateways/easydiffraction/schema.py b/src/powderline/gateways/easydiffraction/schema.py
index 317386f..588ffe5 100644
--- a/src/powderline/gateways/easydiffraction/schema.py
+++ b/src/powderline/gateways/easydiffraction/schema.py
@@ -197,7 +197,7 @@ def calculator_setting_problem(name: str, calculator: str) -> Optional[str]:
             "correctly by it")
     alt = f", or use the {other[0]} calculator" if other else ""
     return (f"the {calculator} calculator does not compute the setting {name!r} correctly (easydiffraction "
-            f"misreads it or fails, EB-80): {hint}{alt}")
+            f"misreads it, fails, or computes its special positions wrongly; EB-80, EB-77): {hint}{alt}")
 
 
 def easydiffraction_space_group(name: str) -> tuple[str, str]:
diff --git a/src/powderline/gateways/easydiffraction/space_group_support.py b/src/powderline/gateways/easydiffraction/space_group_support.py
index 7d22110..07bf323 100644
--- a/src/powderline/gateways/easydiffraction/space_group_support.py
+++ b/src/powderline/gateways/easydiffraction/space_group_support.py
@@ -2,13 +2,14 @@
 
 Generated by ``scripts/verify_easydiffraction_settings.py`` from easydiffraction
 0.21.1 by computation (EB-42, EB-80): a setting is listed when the calculator's
-per-reflection structure factors (CrysPy, against an ITC reference) or pattern (CrysFML, against its own
-pattern of the orbit written out in P 1) for a general-position atom match within R < 0.03 (A170).
+per-reflection structure factors (CrysPy, against an ITC reference, R < 0.03) or pattern (CrysFML,
+against its own pattern of the orbit written out in P 1, R < 0.001) for a general-position atom match (A170),
+and its pattern of every special Wyckoff site equals its own P 1 expansion (R < 0.001; A174).
 CrysFML is handed only the short symbol, so it misreads most non-default settings; easydiffraction's cell
 constraints assume b-unique monoclinic cells; some settings crash in CrysPy.
 """
 
-CRYSPY_SETTINGS: frozenset[str] = frozenset({  # 437 of 531
+CRYSPY_SETTINGS: frozenset[str] = frozenset({  # 428 of 531
     'P 1',
     'P -1',
     'P 1 2 1',
@@ -259,7 +260,6 @@
     'B b a b:1',
     'B b a b:2',
     'F m m m',
-    'F d d d:1',
     'F d d d:2',
     'I m m m',
     'I b a m',
@@ -288,7 +288,6 @@
     'P 42/n:1',
     'P 42/n:2',
     'I 4/m',
-    'I 41/a:1',
     'I 41/a:2',
     'P 4 2 2',
     'P 4 21 2',
@@ -328,7 +327,6 @@
     'P 4/m c c',
     'P 4/n b m:1',
     'P 4/n b m:2',
-    'P 4/n n c:1',
     'P 4/n n c:2',
     'P 4/m b m',
     'P 4/m n c',
@@ -340,7 +338,6 @@
     'P 42/m c m',
     'P 42/n b c:1',
     'P 42/n b c:2',
-    'P 42/n n m:1',
     'P 42/n n m:2',
     'P 42/m b c',
     'P 42/m n m',
@@ -350,9 +347,7 @@
     'P 42/n c m:2',
     'I 4/m m m',
     'I 4/m c m',
-    'I 41/a m d:1',
     'I 41/a m d:2',
-    'I 41/a c d:1',
     'I 41/a c d:2',
     'P 3',
     'P 32',
@@ -413,7 +408,6 @@
     'P n -3:1',
     'P n -3:2',
     'F m -3',
-    'F d -3:1',
     'F d -3:2',
     'I m -3',
     'P a -3',
@@ -436,11 +430,9 @@
     'P n -3 n:1',
     'P n -3 n:2',
     'P m -3 n',
-    'P n -3 m:1',
     'P n -3 m:2',
     'F m -3 m',
     'F m -3 c',
-    'F d -3 m:1',
     'F d -3 m:2',
     'F d -3 c:1',
     'I m -3 m',
diff --git a/tests/test_easydiffraction_schema.py b/tests/test_easydiffraction_schema.py
index aa5b273..5b52e61 100644
--- a/tests/test_easydiffraction_schema.py
+++ b/tests/test_easydiffraction_schema.py
@@ -524,6 +524,9 @@ def test_window_mask_selects_weighted_points_in_range():
     ("P n n n:1", "crysfml", "P n n n:2"),
     ("R -3 m:R", "cryspy", "R -3 m:H"),
     ("P 1 1 2", "cryspy", "P 1 2 1"),
+    ("F d -3 m:1", "cryspy", "F d -3 m:2"),  # special positions computed wrongly (A174, EB-77)
+    ("F d d d:1", "cryspy", "F d d d:2"),
+    ("P n -3 m:1", "cryspy", "P n -3 m:2"),
 ])
 def test_setting_the_calculator_misreads_rejected(setting, calculator, suggestion):
     from powderline.gateways.easydiffraction.schema import calculator_setting_problem
@@ -541,7 +544,7 @@ def test_p31_cryspy_rejected_naming_crysfml():
 
 
 @pytest.mark.parametrize("setting, calculator", [("P m -3 m", "crysfml"), ("P m -3 m", "cryspy"),
-                                                 ("F d -3 m:1", "cryspy"), ("C 1 2/m 1", "crysfml"),
+                                                 ("P n -3:1", "cryspy"), ("C 1 2/m 1", "crysfml"),
                                                  ("P 31", "crysfml"), ("P 6/m", "crysfml"), ("F d -3 c:2", "crysfml")])
 def test_setting_the_calculator_computes_accepted(setting, calculator):
     from powderline.gateways.easydiffraction.schema import calculator_setting_problem
diff --git a/tests/test_easydiffraction_space_groups.py b/tests/test_easydiffraction_space_groups.py
index 0f4d1ba..697e123 100644
--- a/tests/test_easydiffraction_space_groups.py
+++ b/tests/test_easydiffraction_space_groups.py
@@ -71,10 +71,12 @@ def test_structure_accepts_the_mapped_setting(xhm, expected):
 
 
 #: A fixed sample re-verified by computation against the committed support sets (EB-80): defaults,
-#: origin choices, rhombohedral axes, non-default monoclinic and orthorhombic settings, CrysPy crashes, and
-#: P 31 (CrysPy computes the other hand; A170).
+#: origin choices, rhombohedral axes, non-default monoclinic and orthorhombic settings, CrysPy crashes,
+#: P 31 (CrysPy computes the other hand; A170), and origin-1 settings whose special positions CrysPy computes
+#: wrongly (A174).
 SUPPORT_SAMPLE = ("P m -3 m", "F d -3 m:1", "F d -3 m:2", "R -3 m:H", "R -3 m:R", "C 1 2/m 1", "P 1 1 2",
-                  "P n n n:1", "P n n n:2", "P b n m", "A 1 2 1", "P 31", "P 6/m", "F d -3 c:2")
+                  "P n n n:1", "P n n n:2", "P b n m", "A 1 2 1", "P 31", "P 6/m", "F d -3 c:2", "F d d d:1",
+                  "P n -3 m:1")
 
 
 def test_support_sets_reverified_on_a_sample():

From 8dfa9bb76d466bc372319b4114e8cf6c3a13bf3f Mon Sep 17 00:00:00 2001
From: acorrao <95718914+AdamCorrao@users.noreply.github.com>
Date: Sat, 10 Oct 2026 14:42:16 -0400
Subject: [PATCH 17/20] fix(easydiffraction): refuse negative intensities;
 check peak widths within 1 deg of the window (A177, A178)

A177 (S4, EB-91): easydiffraction refuses a negative measured intensity,
so a negative Itth on a point handed to it is now a validation error at
xrd_data.Itth[i] instead of a raw TypeError at run time; points outside
the window or with zero weight are not checked.

A178 (S5): the stated (and, after the run, refined) peak widths must be
>= 0 on the handed points and on a 0.01 deg grid over the window widened
by 1 deg plus the size of the zero, displacement and transparency
corrections: easydiffraction computes reflections just outside the window,
and a negative width there moved the first window point by 12 sigma in the
review's probe.

Assisted-by: claude-code:claude-opus-5-5
---
 .../gateways/easydiffraction/native_run.py    | 14 ++--
 .../gateways/easydiffraction/schema.py        | 61 ++++++++++++++----
 tests/test_easydiffraction_schema.py          | 64 +++++++++++++++++--
 3 files changed, 118 insertions(+), 21 deletions(-)

diff --git a/src/powderline/gateways/easydiffraction/native_run.py b/src/powderline/gateways/easydiffraction/native_run.py
index fa996d2..f757591 100644
--- a/src/powderline/gateways/easydiffraction/native_run.py
+++ b/src/powderline/gateways/easydiffraction/native_run.py
@@ -48,7 +48,7 @@
 from powderline.exceptions import EngineExecutionError, StructuredWarning
 from powderline.fitstats import compute_fit_statistics
 from powderline.gateways.easydiffraction.native_builder import Build, build_project, structure_name
-from powderline.gateways.easydiffraction.schema import profile_negative_widths
+from powderline.gateways.easydiffraction.schema import profile_negative_widths, width_check_points
 from powderline.schema_core import collect_warnings, parameters_requested
 from powderline.symmetry import cell_tie_groups
 
@@ -132,12 +132,16 @@ def build_result(model, build: Build, out: Path, warnings: list, *, elapsed: flo
             field_path=None))
     warnings += _limit_hits(build)
     warnings += _empty_phases(model, build)
-    for kind, (lo, hi) in profile_negative_widths(lambda n: getattr(expt.peak, n).value, x_window).items():
+    shifts = [getattr(expt.instrument, n).value for n in
+              ("calib_twotheta_offset", "calib_sample_displacement", "calib_sample_transparency")]
+    points, pad = width_check_points(x_window, shifts)
+    for kind, (lo, hi) in profile_negative_widths(lambda n: getattr(expt.peak, n).value, points).items():
         warnings.append(StructuredWarning(
             code="easydiffraction_negative_width",
-            message=(f"with the refined profile the {kind} is negative from {lo:g} to {hi:g} deg 2theta: "
-                     "easydiffraction computed those peaks wrongly without a message (CrysFML drops them, CrysPy "
-                     "distorts them; EB-87); the values are reported as they stand"),
+            message=(f"with the refined profile the {kind} is negative from {lo:g} to {hi:g} deg 2theta (within "
+                     f"{pad:g} deg of the fit window): easydiffraction computed those peaks wrongly without a "
+                     "message (CrysFML drops them, CrysPy distorts them; EB-87); the values are reported as they "
+                     "stand"),
             field_path="payload.instrument.broadening.parameters"))
 
     refined_rows = _refined_rows(model, build)
diff --git a/src/powderline/gateways/easydiffraction/schema.py b/src/powderline/gateways/easydiffraction/schema.py
index 588ffe5..daeaa34 100644
--- a/src/powderline/gateways/easydiffraction/schema.py
+++ b/src/powderline/gateways/easydiffraction/schema.py
@@ -25,22 +25,26 @@
 easydiffraction rules checked here:
 
 - the space group must be a setting easydiffraction has (EB-42) and one the
-  chosen calculator computes correctly (EB-80: established by computation;
-  CrysFML misreads most non-default settings);
+  chosen calculator computes correctly, for a general position and every special
+  site (EB-80, A174: established by computation; CrysFML misreads most
+  non-default settings, CrysPy computes special positions wrongly in nine
+  origin-choice-1 settings);
 - a value outside easydiffraction's physical limits is refused by the engine
   even when fixed, so it is an error (cell lengths 0..30 A, angles 0..180 deg,
   occupancy 0..1, Uiso and U11/U22/U33 0..10 A^2, wavelength, scale and
   absorption mu_r >= 0; EB-71; A111, A157 B4);
 - wavelength > 0 (A126); scale >= 0 (A161: a phase may contribute nothing);
 - a data point handed to the engine has a weight <= 1e8 (sigma >= 1e-4):
-  easydiffraction replaces a smaller sigma with 1.0 silently (A159);
+  easydiffraction replaces a smaller sigma with 1.0 silently (A159), and an
+  intensity >= 0: easydiffraction refuses a negative one (EB-91, A177);
 - the peak type must be one the calculator computes; ``cutoff_fwhm`` is a
   CrysPy setting (CrysFML ignores it) (A162, A127 principle);
 - ``Uaniso`` needs the cryspy calculator: easydiffraction hands CrysFML only
   B = 8 pi^2 Ueq, so the tensor would have no effect (EB-23, A127 principle);
-- the stated profile makes no peak width negative at a point handed to the
-  engine (Gaussian FWHM^2 or Lorentzian FWHM): easydiffraction would compute a
-  wrong pattern without a message (EB-87, A171);
+- the stated profile makes no peak width negative within ``WIDTH_MARGIN`` of the
+  fit window, widened by the stated position corrections (Gaussian FWHM^2 or
+  Lorentzian FWHM): easydiffraction would compute a wrong pattern without a
+  message, also from a reflection just outside the window (EB-87, A171, A178);
 - the Kα2 wavelength and its intensity ratio are stated together;
 - simulation = no refine flag set (lmfit is not run).
 """
@@ -104,6 +108,13 @@
 #: Largest data weight easydiffraction keeps: it replaces sigma < 1e-4 by 1.0 (EB-73, A159).
 MAX_WEIGHT = 1e8
 
+#: How far outside the fit window (deg 2theta) peak widths must be >= 0 (A178): easydiffraction computes
+#: reflections beyond the window whose tails reach it (EB-70), and a negative width there distorts or drops
+#: them silently (EB-87). The stated position corrections widen it further (they move reflections).
+WIDTH_MARGIN = 1.0
+#: Spacing of the 2theta grid on which the widths are checked, besides the points handed to the engine.
+WIDTH_GRID_STEP = 0.01
+
 #: easydiffraction's physical limits (min, max) on values (EB-71; ``None`` = none). The
 #: engine refuses a value outside them at input, fixed or refined, and gives an
 #: unbounded side of a refined parameter its physical limit.
@@ -168,6 +179,19 @@ def profile_negative_widths(values, tth) -> dict[str, tuple[float, float]]:
         "broad_gauss_u", "broad_gauss_v", "broad_gauss_w", "broad_lorentz_x", "broad_lorentz_y")), tth)
 
 
+def width_check_points(tth, shifts=()) -> tuple[np.ndarray, float]:
+    """2theta values where the peak widths must be >= 0, and the margin used (A178).
+
+    The points handed to the engine (``tth``) and a ``WIDTH_GRID_STEP`` grid over the window widened by
+    ``WIDTH_MARGIN`` plus the size of the position corrections ``shifts`` (zero, displacement, transparency,
+    deg), kept inside (0, 179] deg.
+    """
+    tth = np.asarray(tth, dtype=float)
+    pad = WIDTH_MARGIN + sum(abs(float(v)) for v in shifts)
+    lo, hi = max(tth.min() - pad, 1e-3), min(tth.max() + pad, 179.0)
+    return np.union1d(tth, np.linspace(lo, hi, int(np.ceil((hi - lo) / WIDTH_GRID_STEP)) + 1)), pad
+
+
 def physical_problems(p: Optional[P], limits: tuple, loc: tuple, what: str) -> list[InitErrorDetails]:
     """A value outside easydiffraction's physical limits: the engine refuses it at input (EB-71)."""
     if p is None:
@@ -508,6 +532,15 @@ def _easydiffraction_payload(self) -> "RietveldPayload":
                     ("xrd_data", "Itth_weights", int(i)), self.xrd_data.Itth_weights[i],
                     value=self.xrd_data.Itth_weights[i], sigma=f"{self.xrd_data.Itth_weights[i] ** -0.5:.3g}",
                     limit=f"{MAX_WEIGHT:g}"))  # pydantic's templates take no format specs
+            itth = np.asarray(self.xrd_data.Itth, dtype=float)
+            for i in np.flatnonzero(mask & (itth < 0))[:20]:
+                problems.append(_error(
+                    "easydiffraction_negative_intensity",
+                    "intensity {value} at {tth} deg 2theta is negative: easydiffraction refuses negative measured "
+                    "intensities (EB-91); shift the data so that every point in the fit window is >= 0, or give "
+                    "the point weight 0 (it is then not handed to the engine)",
+                    ("xrd_data", "Itth", int(i)), self.xrd_data.Itth[i], value=self.xrd_data.Itth[i],
+                    tth=f"{self.xrd_data.tth[i]:g}"))
         calculator = self.refinement_controls.calculator
         for name, phase in self.phases.items():
             why = calculator_setting_problem(phase.space_group, calculator)
@@ -537,14 +570,18 @@ def _easydiffraction_payload(self) -> "RietveldPayload":
                 ("instrument", "broadening", "cutoff_fwhm"), profile.cutoff_fwhm, calculator=calculator))
         if mask is not None:
             pars = profile.parameters
-            tth = np.asarray(self.xrd_data.tth, dtype=float)[mask]
-            for kind, (lo, hi) in profile_negative_widths(lambda n: getattr(pars, n).value, tth).items():
+            corrections = self.instrument.corrections
+            shifts = [q.value for q in (corrections.calib_twotheta_offset, corrections.calib_sample_displacement,
+                                        corrections.calib_sample_transparency) if q is not None]
+            points, pad = width_check_points(np.asarray(self.xrd_data.tth, dtype=float)[mask], shifts)
+            for kind, (lo, hi) in profile_negative_widths(lambda n: getattr(pars, n).value, points).items():
                 problems.append(_error(
                     "easydiffraction_negative_width",
-                    "the {width} is negative from {lo} to {hi} deg 2theta in the fit window: easydiffraction "
-                    "then computes a wrong pattern without a message (CrysFML drops those peaks, CrysPy distorts "
-                    "them; EB-87)", ("instrument", "broadening", "parameters"), pars.model_dump(),
-                    width=kind, lo=f"{lo:g}", hi=f"{hi:g}"))
+                    "the {width} is negative from {lo} to {hi} deg 2theta, within {pad} deg of the fit window "
+                    "(reflections there are computed and reach it): easydiffraction then computes a wrong "
+                    "pattern without a message (CrysFML drops those peaks, CrysPy distorts them; EB-87)",
+                    ("instrument", "broadening", "parameters"), pars.model_dump(),
+                    width=kind, lo=f"{lo:g}", hi=f"{hi:g}", pad=f"{pad:g}"))
         _raise(type(self).__name__, problems)
         return self
 
diff --git a/tests/test_easydiffraction_schema.py b/tests/test_easydiffraction_schema.py
index 5b52e61..b1f4941 100644
--- a/tests/test_easydiffraction_schema.py
+++ b/tests/test_easydiffraction_schema.py
@@ -350,7 +350,8 @@ def test_negative_gaussian_width_in_window_rejected(fixture):
         validate_recipe(r)
     hits = [e for e in exc.value.errors() if e["type"] == "easydiffraction_negative_width"]
     assert [e["loc"] for e in hits] == [("payload", "instrument", "broadening", "parameters")]
-    assert "Gaussian" in hits[0]["msg"] and "from 1" in hits[0]["msg"] and "{" not in hits[0]["msg"]
+    assert "Gaussian" in hits[0]["msg"] and "within 1 deg of the fit window" in hits[0]["msg"]
+    assert "{" not in hits[0]["msg"]
 
 
 def test_negative_lorentzian_width_rejected():
@@ -360,10 +361,65 @@ def test_negative_lorentzian_width_rejected():
     assert len(errors) == 1
 
 
-def test_negative_width_outside_the_window_accepted():
-    """Only the points handed to the engine count (window [1, 15])."""
+def _x_negative_above(two_theta: float, r: dict) -> float:
+    """The Lorentzian X that makes the fixture's FWHM (X tan + Y / cos) negative above ``two_theta``."""
+    y = r["payload"]["instrument"]["broadening"]["parameters"]["broad_lorentz_y"][0]
+    return -y / np.sin(np.radians(two_theta / 2))
+
+
+def test_negative_width_beyond_the_margin_accepted():
+    """Only the window widened by WIDTH_MARGIN (1 deg) counts: window [1, 15], negative above 16.2 deg (A178)."""
+    r = _load_fixture("lab6_cryspy_pv.json")
+    r["payload"]["instrument"]["broadening"]["parameters"]["broad_lorentz_x"][0] = _x_negative_above(16.2, r)
+    validate_recipe(r)
+
+
+def test_negative_width_just_outside_the_window_rejected():
+    """A reflection just outside the window is computed and reaches it (A178; the review's 12-sigma case)."""
     r = _load_fixture("lab6_cryspy_pv.json")
-    r["payload"]["instrument"]["broadening"]["parameters"]["broad_gauss_w"][0] = _w_negative_below(0.9, r)
+    r["payload"]["instrument"]["broadening"]["parameters"]["broad_lorentz_x"][0] = _x_negative_above(15.5, r)
+    with pytest.raises(ValidationError) as exc:
+        validate_recipe(r)
+    msg = next(e["msg"] for e in exc.value.errors() if e["type"] == "easydiffraction_negative_width")
+    assert "Lorentzian" in msg and "from 15.5" in msg and "to 15.9976 deg" in msg  # last handed point 14.9976 + 1
+
+
+def test_negative_width_margin_widened_by_the_zero_shift():
+    """The stated zero offset moves reflections, so it widens the checked range (A178)."""
+    r = _load_fixture("lab6_cryspy_pv.json")
+    r["payload"]["instrument"]["broadening"]["parameters"]["broad_lorentz_x"][0] = _x_negative_above(16.2, r)
+    r["payload"]["instrument"]["corrections"]["calib_twotheta_offset"] = [0.5, False, None, None]
+    _fails(r, ("payload", "instrument", "broadening", "parameters"), "easydiffraction_negative_width")
+
+
+# --- negative intensities (A177, EB-91) --------------------------------------------
+
+
+def _index_at(r: dict, lo: float, hi: float) -> int:
+    return next(i for i, t in enumerate(r["payload"]["xrd_data"]["tth"]) if lo <= t <= hi)
+
+
+def test_negative_intensity_in_window_rejected():
+    """easydiffraction refuses a negative measured intensity on a point it is handed (EB-91)."""
+    r = _load_fixture("lab6_crysfml_tch.json")
+    i = _index_at(r, 10.0, 10.1)
+    r["payload"]["xrd_data"]["Itth"][i] = -3.0
+    with pytest.raises(ValidationError) as exc:
+        validate_recipe(r)
+    hits = [e for e in exc.value.errors() if e["type"] == "easydiffraction_negative_intensity"]
+    assert [e["loc"] for e in hits] == [("payload", "xrd_data", "Itth", i)]
+    assert "EB-91" in hits[0]["msg"] and "{" not in hits[0]["msg"]
+
+
+@pytest.mark.parametrize("where", ["outside the window", "zero weight"])
+def test_negative_intensity_not_handed_accepted(where):
+    """A negative intensity outside the window, or on a zero-weight point, never reaches the engine."""
+    r = _load_fixture("lab6_crysfml_tch.json")
+    xrd = r["payload"]["xrd_data"]
+    i = _index_at(r, 15.5, 16.0) if where == "outside the window" else _index_at(r, 10.0, 10.1)
+    xrd["Itth"][i] = -3.0
+    if where == "zero weight":
+        xrd["Itth_weights"][i] = 0.0
     validate_recipe(r)
 
 

From 0000d5fdc5dacab9215d8e9b4c6af4753bc7c722 Mon Sep 17 00:00:00 2001
From: acorrao <95718914+AdamCorrao@users.noreply.github.com>
Date: Sat, 10 Oct 2026 14:42:37 -0400
Subject: [PATCH 18/20] feat(easydiffraction): accept positions held as a
 lattice translation; CrysFML warns; golden tolerances (A175, A176, A179)

A176 (Q3, EB-74): easydiffraction stores some template-pattern positions in
its own writing, e.g. (0.137, 0.863, z) on (x, -x, z) as (0.137, -0.137, z):
the same atom and pattern. The site check now accepts a lattice translation
(multiplicity and position otherwise unchanged), records it, moves stated
bounds of a free coordinate with it, reports refined coordinates in the
recipe's writing, and warns easydiffraction_position_translated. Any other
move, or another multiplicity, stays an error (EB-47).

A175 (Q2, EB-90): every CrysFML refinement warns
easydiffraction_crysfml_start_dependent: CrysFML computes in single
precision, below lmfit's finite-difference step, so refined values, Rwp and
ESDs can depend on the starting values. Its refinement golden now compares
only stop-independent quantities (counts, warnings, cell within 1e-4); a new
CrysFML calculation fixture carries CrysFML's numbers.

A179 (S6): golden tolerances follow docs/regression-tolerance.md (values,
ESDs, statistics rtol 1e-3, a value also within 1 % of its ESD; cell
1e-4); goldens record the easydiffraction, cryspy, crysfml, lmfit, numpy
and scipy versions (regenerated: no value changed).

Assisted-by: claude-code:claude-opus-5-5
---
 .../easydiffraction/native_builder.py         |    47 +-
 .../gateways/easydiffraction/native_run.py    |    37 +-
 tests/data/easydiffraction/native/README.md   |     1 +
 .../native/golden/drx33_two_phase_cryspy.json |     8 +
 .../native/golden/lab6_crysfml_tch.json       |     9 +
 .../golden/lab6_crysfml_tch_calculation.json  |   509 +
 .../native/golden/lab6_cryspy_pv.json         |     8 +
 .../native/golden/lab6_slots_simulation.json  |     8 +
 .../native/lab6_crysfml_tch_calculation.json  | 12518 ++++++++++++++++
 tests/test_easydiffraction_native.py          |   107 +-
 10 files changed, 13228 insertions(+), 24 deletions(-)
 create mode 100644 tests/data/easydiffraction/native/golden/lab6_crysfml_tch_calculation.json
 create mode 100644 tests/data/easydiffraction/native/lab6_crysfml_tch_calculation.json

diff --git a/src/powderline/gateways/easydiffraction/native_builder.py b/src/powderline/gateways/easydiffraction/native_builder.py
index fd2c9b4..5ea9f08 100644
--- a/src/powderline/gateways/easydiffraction/native_builder.py
+++ b/src/powderline/gateways/easydiffraction/native_builder.py
@@ -22,7 +22,12 @@
   anisotropic atom after an isotropic one would keep its starting tensor
   (EB-86). Order is not physics; everything is keyed by label.
 - **Checks after the build** (errors, never substitutions): easydiffraction's
-  multiplicity of every atom equals core's and no coordinate moved (EB-47);
+  multiplicity of every atom equals core's and no coordinate moved (EB-47),
+  except by a lattice translation: easydiffraction stores a template-pattern
+  position in its own writing, e.g. (0.137, 0.863, z) on (x, -x, z) as
+  (0.137, -0.137, z), the same atom (EB-74, A176). Such a translation is kept
+  per atom: stated bounds of a free coordinate are moved with it, reports give
+  the recipe's writing, and the run warns;
   with CrysPy, an atom on a special position with a free coordinate is
   written in the pattern of easydiffraction's template for its site, since
   CrysPy computes wrong structure factors for the other images (EB-77).
@@ -66,6 +71,8 @@ class FreeParameter:
     limit_source: tuple = (None, None)
     #: The recipe members this parameter stands for (a tie group), each with its relation k, c.
     members: tuple = ()
+    #: Added to easydiffraction's value to give the recipe's writing (a lattice translation, A176).
+    report_offset: float = 0.0
 
 
 @dataclass
@@ -76,6 +83,8 @@ class Build:
     free: list = field(default_factory=list)
     mask: np.ndarray = None
     tth: np.ndarray = None
+    #: (phase, label) -> (stated - held) per coordinate, integers: positions easydiffraction holds translated.
+    translations: dict = field(default_factory=dict)
 
 
 def structure_name(phase: str) -> str:
@@ -115,15 +124,17 @@ def _bounds(p: BoundedRefinableParameter, physical: tuple) -> tuple[tuple, tuple
 
 
 def _free(build: Build, param, p: BoundedRefinableParameter, *, name: str, path: str, descriptive: str,
-          category: str, physical: tuple = (None, None), phase=None, atom=None, members=()) -> None:
+          category: str, physical: tuple = (None, None), phase=None, atom=None, members=(), offset: float = 0.0) -> None:
+    """Free ``param`` with the recipe's bounds; ``offset`` = recipe writing - easydiffraction's (A176)."""
     param.free = True
     if p.min is not None:
-        param.fit_min = p.min
+        param.fit_min = p.min - offset
     if p.max is not None:
-        param.fit_max = p.max
+        param.fit_max = p.max - offset
     limits, source = _bounds(p, physical)
+    limits = tuple(None if v is None else (v - offset if src == "stated" else v) for v, src in zip(limits, source))
     build.free.append(FreeParameter(param, name, path, descriptive, category, phase, atom, limits, source,
-                                    members or ((name, 1, 0),)))
+                                    members or ((name, 1, 0),), offset))
 
 
 def _set(obj, name: str, value) -> None:
@@ -262,8 +273,10 @@ def _free_parameters(model, build: Build) -> None:
             site = s.atom_sites[label]
             apath = f"{ppath}.atoms.{label}"
             ties = coupling_groups(phase.space_group, (atom.x.value, atom.y.value, atom.z.value))
+            shift = dict(zip("xyz", build.translations.get((name, label), (0, 0, 0))))
             for group in ties.xyz.groups:
-                _free_group(build, site, _XYZ, atom, group, path=apath, phase=name, atom=label, category="atom_xyz")
+                _free_group(build, site, _XYZ, atom, group, path=apath, phase=name, atom=label, category="atom_xyz",
+                            offsets=shift)
             if atom.occupancy.refine_flag:
                 _free(build, site.occupancy, atom.occupancy, name=f"{name}_{label}_occupancy",
                       path=f"{apath}.occupancy", descriptive=f"{label} occupancy", category="atom_occupancy",
@@ -280,7 +293,7 @@ def _free_parameters(model, build: Build) -> None:
 
 
 def _free_group(build: Build, holder, attrs: dict, recipe, group, *, path: str, phase: str, category: str,
-                atom: Optional[str] = None, physical: tuple = (None, None)) -> None:
+                atom: Optional[str] = None, physical: tuple = (None, None), offsets: Optional[dict] = None) -> None:
     """Free one tie group: the member easydiffraction leaves free (its constraints tie the others, EB-47)."""
     members = group.members
     if not getattr(recipe, members[0]).refine_flag:  # F1: the whole group shares the flag
@@ -296,7 +309,8 @@ def _free_group(build: Build, holder, attrs: dict, recipe, group, *, path: str,
     _free(build, getattr(holder, attrs[m]), getattr(recipe, m), name=f"{phase}_{atom + '_' if atom else ''}{m}",
           path=f"{path}.{m}", descriptive=f"{phase} {owner}{m}", category=category, phase=phase, atom=atom,
           physical=physical if m in ("a", "b", "c", "alpha", "beta", "gamma", "U11", "U22", "U33") else (None, None),
-          members=tuple((name, k, c) for name, k, c in zip(members, group.coefficients, group.offsets)))
+          members=tuple((name, k, c) for name, k, c in zip(members, group.coefficients, group.offsets)),
+          offset=(offsets or {}).get(m, 0))
 
 
 # --- checks after the build ---------------------------------------------------------------
@@ -327,7 +341,11 @@ def _matches_template(template: str, xyz: tuple) -> bool:
 
 
 def site_problems(model, build: Build) -> list[str]:
-    """Atoms easydiffraction reads differently from core (EB-47), or CrysPy computes wrongly (EB-77)."""
+    """Atoms easydiffraction reads differently from core (EB-47), or CrysPy computes wrongly (EB-77).
+
+    A position easydiffraction holds translated by a lattice vector is the same atom: it is recorded in
+    ``build.translations`` (EB-74, A176), not a problem.
+    """
     import easydiffraction.crystallography.crystallography as ecr
 
     problems = []
@@ -342,11 +360,20 @@ def site_problems(model, build: Build) -> list[str]:
             held = (site.fract_x.value, site.fract_y.value, site.fract_z.value)
             where = f"payload.phases.{name}.atoms.{label}"
             core_mult = phase.site(label).multiplicity
-            if site.multiplicity.value != core_mult or held != stated:
+            shift = tuple(a - b for a, b in zip(stated, held))
+            translated = all(abs(d - round(d)) <= 1e-9 for d in shift)
+            if site.multiplicity.value != core_mult:
                 problems.append(f"{where}: easydiffraction reads the position {stated} as Wyckoff "
                                 f"{site.wyckoff_letter.value!r} with multiplicity {site.multiplicity.value} at "
                                 f"{held}; core has multiplicity {core_mult} (EB-47)")
                 continue
+            if not translated:
+                problems.append(f"{where}: easydiffraction moved the position {stated} to {held} (Wyckoff "
+                                f"{site.wyckoff_letter.value!r}), not by a lattice translation; state the position "
+                                "exactly (EB-47, EB-74)")
+                continue
+            if any(round(d) for d in shift):
+                build.translations[(name, label)] = tuple(int(round(d)) for d in shift)
             entry = table.get(site.wyckoff_letter.value)
             free_coordinate = entry is not None and any(c in entry["coords_xyz"][0] for c in "xyz")
             if not (cryspy and free_coordinate and core_mult < len(orbit(phase.space_group, (0.1371, 0.2713, 0.3893)))):
diff --git a/src/powderline/gateways/easydiffraction/native_run.py b/src/powderline/gateways/easydiffraction/native_run.py
index f757591..3c41bd2 100644
--- a/src/powderline/gateways/easydiffraction/native_run.py
+++ b/src/powderline/gateways/easydiffraction/native_run.py
@@ -27,7 +27,12 @@
   (A157 B7), ``easydiffraction_fit_not_converged`` (informative, A166: lmfit stopped without
   success; the values are reported), ``easydiffraction_reflections_not_available`` (CrysFML, A165),
   ``easydiffraction_negative_width`` (the refined profile makes a peak width
-  negative in the window, A171).
+  negative within the checked range, A171, A178),
+  ``easydiffraction_position_translated`` (an atom easydiffraction holds in
+  another writing of the same position; reports use the recipe's, A176),
+  ``easydiffraction_crysfml_start_dependent`` (every CrysFML refinement: its
+  single-precision pattern is flat at lmfit's finite-difference step, so the
+  result depends on the starting values, EB-90, A175).
 
 Runtime layer: imports easydiffraction.
 """
@@ -74,6 +79,7 @@ def run_native(model, output_dir, *, validated_warnings: list | None = None) ->
     build = build_project(model)
     p = model.payload
     simulation = p.simulation_mode()
+    warnings += _translations(model, build)
     analysis = build.project.analysis
     fit_info = {}
     if simulation:
@@ -89,6 +95,14 @@ def run_native(model, output_dir, *, validated_warnings: list | None = None) ->
         results = analysis.fit_results
         fit_info = {"success": bool(results.success), "message": str(results.message),
                     "iterations": results.iterations}
+        if rc.calculator == "crysfml":
+            warnings.append(StructuredWarning(
+                code="easydiffraction_crysfml_start_dependent",
+                message=("the CrysFML calculator computes in single precision: its pattern does not change for "
+                         "parameter steps below about 1e-7 relative, smaller than lmfit's finite-difference step, so "
+                         "the refined values, Rwp and ESDs can depend on the starting values (EB-90). Check by "
+                         "refining again from slightly different starts, or use the cryspy calculator"),
+                field_path="payload.refinement_controls.calculator"))
         if not results.success:
             warnings.append(StructuredWarning(
                 code="easydiffraction_fit_not_converged",
@@ -234,6 +248,23 @@ def _esd(param) -> float | None:
     return None if e is None or not math.isfinite(e) else float(e)
 
 
+def _translations(model, build: Build) -> list:
+    """Atoms easydiffraction holds in another writing of the stated position (a lattice translation, A176)."""
+    found = []
+    for (name, label), shift in build.translations.items():
+        site = build.structures[name].atom_sites[label]
+        atom = model.payload.phases[name].atoms[label]
+        held = (site.fract_x.value, site.fract_y.value, site.fract_z.value)
+        found.append(StructuredWarning(
+            code="easydiffraction_position_translated",
+            message=(f"easydiffraction holds {label} at {tuple(round(v, 10) for v in held)}, the stated "
+                     f"{(atom.x.value, atom.y.value, atom.z.value)} moved by the lattice vector {shift} (its own "
+                     "writing of the Wyckoff position, EB-74): the same atom and the same pattern. Refined "
+                     "coordinates are reported in the recipe's writing"),
+            field_path=f"payload.phases.{name}.atoms.{label}"))
+    return found
+
+
 def _limit_hits(build: Build) -> list:
     found = []
     for fp in build.free:
@@ -246,7 +277,7 @@ def _limit_hits(build: Build) -> list:
                 whose = "the recipe's stated bound" if source == "stated" else "easydiffraction's physical limit"
                 found.append(StructuredWarning(
                     code="easydiffraction_parameter_at_limit",
-                    message=(f"{fp.descriptive} ended at its {side} limit {lim:g} ({whose}): the refinement may "
+                    message=(f"{fp.descriptive} ended at its {side} limit {lim + fp.report_offset:g} ({whose}): the refinement may "
                              "have been stopped by the limit"),
                     field_path=fp.path))
     return found
@@ -280,7 +311,7 @@ def _refined_rows(model, build: Build) -> list[dict]:
             "parameter_name": fp.name, "descriptive_name": fp.descriptive, "phase_name": fp.phase or "",
             "phase_idx": phases.index(fp.phase) if fp.phase in phases else None,
             "atom_name": fp.atom or "", "atom_idx": atoms.index(fp.atom) if fp.atom in atoms else None,
-            "value": float(fp.parameter.value), "esd": _esd(fp.parameter), "category": fp.category,
+            "value": float(fp.parameter.value) + fp.report_offset, "esd": _esd(fp.parameter), "category": fp.category,
         })
     return rows
 
diff --git a/tests/data/easydiffraction/native/README.md b/tests/data/easydiffraction/native/README.md
index c35ccba..aaa1a8d 100644
--- a/tests/data/easydiffraction/native/README.md
+++ b/tests/data/easydiffraction/native/README.md
@@ -8,6 +8,7 @@ They are not converted recipes: PowderLine ships no 0.26.0 →
 | Fixture | What it is |
 |---|---|
 | `lab6_crysfml_tch.json` | LaB6, CrysFML, Thompson-Cox-Hastings with FCJ axial asymmetry (fixed); U, V, W, X, Y, cell, scale and a 6-term Chebyshev refined; window [1, 15] |
+| `lab6_crysfml_tch_calculation.json` | `lab6_crysfml_tch.json` with every refine flag cleared: a CrysFML calculation. Its golden carries CrysFML's numbers, because a CrysFML refinement stops at start-dependent points (EB-90) and the refinement's golden compares only the cell, counts and warnings |
 | `lab6_cryspy_pv.json` | LaB6, CrysPy, pseudo-Voigt (no asymmetry); the same refinement |
 | `lab6_slots_simulation.json` | Calculation only (no flag set), CrysPy, every instrument slot: Kα2 doublet, polarization with a monochromator angle, displacement, transparency, cylinder absorption, Bérar–Baldinozzi asymmetry, a peak cutoff. Exercises the builder; not a physical model |
 | `drx33_two_phase_cryspy.json` | Two phases from the `example_DRX_33` data: cubic DRX_33 (`F m -3 m`, four cations sharing 4a) and monoclinic Li4MgWO6 (`C 1 2/m 1`); CrysPy, pseudo-Voigt; U, V, W, X, Y, 6-term Chebyshev, both scales and cells (cubic a; a, b, c, β) refined; window [1, 15] |
diff --git a/tests/data/easydiffraction/native/golden/drx33_two_phase_cryspy.json b/tests/data/easydiffraction/native/golden/drx33_two_phase_cryspy.json
index eea29d5..b10b8c2 100644
--- a/tests/data/easydiffraction/native/golden/drx33_two_phase_cryspy.json
+++ b/tests/data/easydiffraction/native/golden/drx33_two_phase_cryspy.json
@@ -1,5 +1,13 @@
 {
  "easydiffraction": "0.21.1",
+ "versions": {
+  "easydiffraction": "0.21.1",
+  "cryspy": "0.13.0",
+  "crysfml": "0.8.0",
+  "lmfit": "1.3.4",
+  "numpy": "2.4.6",
+  "scipy": "1.18.0"
+ },
  "fixture": "drx33_two_phase_cryspy.json",
  "built_parameters": {
   "drx_33.atom_site.Li.adp_iso": {
diff --git a/tests/data/easydiffraction/native/golden/lab6_crysfml_tch.json b/tests/data/easydiffraction/native/golden/lab6_crysfml_tch.json
index d7fed05..f9f8239 100644
--- a/tests/data/easydiffraction/native/golden/lab6_crysfml_tch.json
+++ b/tests/data/easydiffraction/native/golden/lab6_crysfml_tch.json
@@ -1,5 +1,13 @@
 {
  "easydiffraction": "0.21.1",
+ "versions": {
+  "easydiffraction": "0.21.1",
+  "cryspy": "0.13.0",
+  "crysfml": "0.8.0",
+  "lmfit": "1.3.4",
+  "numpy": "2.4.6",
+  "scipy": "1.18.0"
+ },
  "fixture": "lab6_crysfml_tch.json",
  "built_parameters": {
   "lab6.atom_site.B.adp_iso": {
@@ -550,6 +558,7 @@
    ]
   },
   "warnings": [
+   "easydiffraction_crysfml_start_dependent",
    "easydiffraction_reflections_not_available"
   ]
  }
diff --git a/tests/data/easydiffraction/native/golden/lab6_crysfml_tch_calculation.json b/tests/data/easydiffraction/native/golden/lab6_crysfml_tch_calculation.json
new file mode 100644
index 0000000..402cc0c
--- /dev/null
+++ b/tests/data/easydiffraction/native/golden/lab6_crysfml_tch_calculation.json
@@ -0,0 +1,509 @@
+{
+ "easydiffraction": "0.21.1",
+ "versions": {
+  "easydiffraction": "0.21.1",
+  "cryspy": "0.13.0",
+  "crysfml": "0.8.0",
+  "lmfit": "1.3.4",
+  "numpy": "2.4.6",
+  "scipy": "1.18.0"
+ },
+ "fixture": "lab6_crysfml_tch_calculation.json",
+ "built_parameters": {
+  "lab6.atom_site.B.adp_iso": {
+   "value": 0.009,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.atom_site.B.fract_x": {
+   "value": 0.2021,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.atom_site.B.fract_y": {
+   "value": 0.5,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.atom_site.B.fract_z": {
+   "value": 0.5,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.atom_site.B.multiplicity": {
+   "value": 6,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.atom_site.B.occupancy": {
+   "value": 1.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.atom_site.La.adp_iso": {
+   "value": 0.00858,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.atom_site.La.fract_x": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.atom_site.La.fract_y": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.atom_site.La.fract_z": {
+   "value": 0.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.atom_site.La.multiplicity": {
+   "value": 1,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.atom_site.La.occupancy": {
+   "value": 1.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
+  "lab6.cell.angle_alpha": {
+   "value": 90.0,
+   "free": false,
+   "fit_min": null,
+   "fit_max": null
+  },
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diff --git a/tests/data/easydiffraction/native/golden/lab6_cryspy_pv.json b/tests/data/easydiffraction/native/golden/lab6_cryspy_pv.json
index 2c524fe..5810e42 100644
--- a/tests/data/easydiffraction/native/golden/lab6_cryspy_pv.json
+++ b/tests/data/easydiffraction/native/golden/lab6_cryspy_pv.json
@@ -1,5 +1,13 @@
 {
  "easydiffraction": "0.21.1",
+ "versions": {
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  "fixture": "lab6_cryspy_pv.json",
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diff --git a/tests/data/easydiffraction/native/golden/lab6_slots_simulation.json b/tests/data/easydiffraction/native/golden/lab6_slots_simulation.json
index b99f867..e2160a5 100644
--- a/tests/data/easydiffraction/native/golden/lab6_slots_simulation.json
+++ b/tests/data/easydiffraction/native/golden/lab6_slots_simulation.json
@@ -1,5 +1,13 @@
 {
  "easydiffraction": "0.21.1",
+ "versions": {
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+  "cryspy": "0.13.0",
+  "crysfml": "0.8.0",
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  "fixture": "lab6_slots_simulation.json",
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diff --git a/tests/data/easydiffraction/native/lab6_crysfml_tch_calculation.json b/tests/data/easydiffraction/native/lab6_crysfml_tch_calculation.json
new file mode 100644
index 0000000..69d32af
--- /dev/null
+++ b/tests/data/easydiffraction/native/lab6_crysfml_tch_calculation.json
@@ -0,0 +1,12518 @@
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+    0.01099074886048293,
+    0.011843707375344556,
+    0.013012861955964043,
+    0.014495050337101266,
+    0.016251431990679528,
+    0.018209360971906858,
+    0.0202611056625966,
+    0.022410457848909274,
+    0.02458090081710041,
+    0.026649300596148794,
+    0.0283971651365175,
+    0.030035030021968525,
+    0.03134946605130296,
+    0.03225347046488324,
+    0.032713919801328435,
+    0.03282568498654792,
+    0.03294523713950123,
+    0.03324083846180475,
+    0.03341702759858392,
+    0.03335452684665079,
+    0.03343263876919161,
+    0.03371603375899166,
+    0.033759910479778395,
+    0.033464163356342835,
+    0.03339631620582666,
+    0.03364774338358747,
+    0.03373744115439129,
+    0.03359064540299607,
+    0.03332060558329617,
+    0.0330156067331213,
+    0.03296641454715477,
+    0.03309986127791369,
+    0.03294781061720524,
+    0.03234861237133528,
+    0.031393949613324035,
+    0.029798213225730702,
+    0.027829436839904933,
+    0.02525356985177843,
+    0.02256455987556714,
+    0.019935026220691838,
+    0.017747532975522062,
+    0.015909473117048153,
+    0.014616177040942287,
+    0.013903087823703005,
+    0.013494337704984531,
+    0.013678995699223227,
+    0.014180384241762392,
+    0.015194606118856941,
+    0.01645555492364109,
+    0.018055295167957692,
+    0.020005390856972262,
+    0.0217084471020568,
+    0.023430458523519302,
+    0.025288001868354868,
+    0.02721640459484472,
+    0.02857322548469595,
+    0.029939437920585066,
+    0.031052717740622914,
+    0.03200659510895311,
+    0.03266374345534244,
+    0.03312968086723774,
+    0.03331723884704845,
+    0.03335225861283109,
+    0.033394237970378764,
+    0.033501327304021375,
+    0.03359362420323845,
+    0.033659434355763386,
+    0.03350316411813986,
+    0.03331117408660455,
+    0.03346529758147531,
+    0.033730452070458945,
+    0.03412478214280809,
+    0.03464281959756716,
+    0.034625774515995814,
+    0.03445672178093869,
+    0.034703696263227245,
+    0.03483958340393777,
+    0.03479306742716333,
+    0.03481058042775965,
+    0.03483784019584058,
+    0.034896531379775074,
+    0.03496925796377547,
+    0.035059497522976095,
+    0.035001098524238994,
+    0.034754725653783965,
+    0.034280684481217676,
+    0.033836875164372046,
+    0.034090139173919086,
+    0.034761850677626285,
+    0.035172629580194355,
+    0.03525864655212242,
+    0.035205962279268574,
+    0.03509862316256878,
+    0.03512780703933681,
+    0.035482812133057845,
+    0.03528922073047869,
+    0.03450481268584686,
+    0.034450619954508106,
+    0.034929901086089614,
+    0.03513475387853203,
+    0.03519732840590786,
+    0.03491427194651621,
+    0.034314669382406904,
+    0.034448806804133446,
+    0.0352925820672287,
+    0.03552356276357013,
+    0.035045553578010334,
+    0.035333465783509745,
+    0.03693304575195444,
+    0.03747770086520214,
+    0.035685887844780335,
+    0.03427730022587709,
+    0.03427730022587709
+   ]
+  },
+  "fit_range": [
+   1.0,
+   15.0
+  ],
+  "instrument": {
+   "description": "Pair distribution function (PDF) beamline (port 28-ID-1) at NSLS-II, BNL",
+   "radiation": {
+    "setup_wavelength": [
+     0.1665,
+     false,
+     null,
+     null
+    ]
+   },
+   "polarization": {
+    "setup_polarization_coefficient": 0.01,
+    "setup_monochromator_twotheta": 0.0
+   },
+   "corrections": {
+    "calib_twotheta_offset": [
+     0.0,
+     false,
+     null,
+     null
+    ]
+   },
+   "broadening": {
+    "peak_type": "cwl-thompson-cox-hastings",
+    "parameters": {
+     "broad_gauss_u": [
+      0.010379135146427253,
+      false,
+      null,
+      null
+     ],
+     "broad_gauss_v": [
+      0.0003328998068853359,
+      false,
+      null,
+      null
+     ],
+     "broad_gauss_w": [
+      0.0006360390661515072,
+      false,
+      null,
+      null
+     ],
+     "broad_lorentz_x": [
+      1e-05,
+      false,
+      null,
+      null
+     ],
+     "broad_lorentz_y": [
+      0.0028143034323339765,
+      false,
+      null,
+      null
+     ],
+     "asym_fcj_1": [
+      0.001,
+      false,
+      null,
+      null
+     ],
+     "asym_fcj_2": [
+      0.001,
+      false,
+      null,
+      null
+     ]
+    }
+   }
+  },
+  "background": {
+   "chebyshev": {
+    "num_coefficients": 6,
+    "coefficients": [
+     30.0,
+     0.6,
+     0.7,
+     -0.4,
+     -0.8,
+     0.9
+    ],
+    "refine_flag": false
+   }
+  },
+  "phases": {
+   "LaB6": {
+    "space_group": "P m -3 m",
+    "unit_cell": {
+     "a": [
+      4.15682,
+      false,
+      null,
+      null
+     ],
+     "b": [
+      4.15682,
+      false,
+      null,
+      null
+     ],
+     "c": [
+      4.15682,
+      false,
+      null,
+      null
+     ],
+     "alpha": [
+      90.0,
+      false,
+      null,
+      null
+     ],
+     "beta": [
+      90.0,
+      false,
+      null,
+      null
+     ],
+     "gamma": [
+      90.0,
+      false,
+      null,
+      null
+     ]
+    },
+    "atoms": {
+     "La": {
+      "element": "La",
+      "x": [
+       0.0,
+       false,
+       null,
+       null
+      ],
+      "y": [
+       0.0,
+       false,
+       null,
+       null
+      ],
+      "z": [
+       0.0,
+       false,
+       null,
+       null
+      ],
+      "occupancy": [
+       1.0,
+       false,
+       null,
+       null
+      ],
+      "ADP": "Uiso",
+      "Uiso": [
+       0.00858,
+       false,
+       null,
+       null
+      ]
+     },
+     "B": {
+      "element": "B",
+      "x": [
+       0.2021,
+       false,
+       null,
+       null
+      ],
+      "y": [
+       0.5,
+       false,
+       null,
+       null
+      ],
+      "z": [
+       0.5,
+       false,
+       null,
+       null
+      ],
+      "occupancy": [
+       1.0,
+       false,
+       null,
+       null
+      ],
+      "ADP": "Uiso",
+      "Uiso": [
+       0.009,
+       false,
+       null,
+       null
+      ]
+     }
+    },
+    "scale": [
+     5.4e-06,
+     false,
+     null,
+     null
+    ]
+   }
+  },
+  "refinement_controls": {
+   "calculator": "crysfml",
+   "minimizer": "lmfit (leastsq)",
+   "max_iterations": 1000,
+   "chi_square_change_tolerance": 1e-08,
+   "parameter_change_tolerance": 1e-08,
+   "gradient_tolerance": 0.0
+  }
+ }
+}
diff --git a/tests/test_easydiffraction_native.py b/tests/test_easydiffraction_native.py
index b60607d..dfa313c 100644
--- a/tests/test_easydiffraction_native.py
+++ b/tests/test_easydiffraction_native.py
@@ -548,10 +548,18 @@ def test_matches_template_unit_cases():
 
 
 def test_run_lab6_crysfml_tch_success(lab6_crysfml_tch_result):
-    """CrysFML TCH fit succeeds."""
+    """CrysFML TCH fit succeeds and says that its result can depend on the starting values (EB-90, A175)."""
     result = lab6_crysfml_tch_result
     assert result["success"]
     assert result["simulation_mode"] is False
+    hits = [w for w in result["warnings"] if w["code"] == "easydiffraction_crysfml_start_dependent"]
+    assert len(hits) == 1 and hits[0]["field_path"] == "payload.refinement_controls.calculator"
+
+
+def test_crysfml_calculation_has_no_start_warning(lab6_crysfml_calculation_result, lab6_cryspy_pv_result):
+    """The start-dependence warning is for CrysFML refinements only, not a calculation or CrysPy (A175)."""
+    for result in (lab6_crysfml_calculation_result, lab6_cryspy_pv_result):
+        assert "easydiffraction_crysfml_start_dependent" not in [w["code"] for w in result["warnings"]]
 
 
 def test_run_lab6_cryspy_pv_success(lab6_cryspy_pv_result):
@@ -865,6 +873,58 @@ def with_nan(refln):
         native_run.build_result(model, build, tmp_path, [], elapsed=0.0, fit_info={})
 
 
+def _translated_recipe() -> dict:
+    """P -3 m 1, Fe on 6i (x, -x, z) written as a database would, (0.137, 0.863, 0.389); xyz refined."""
+    recipe = _load_fixture("lab6_cryspy_pv.json")
+    p = recipe["payload"]
+    for q in p["instrument"]["broadening"]["parameters"].values():
+        q[1] = False
+    p["background"]["chebyshev"]["refine_flag"] = False
+    cell = dict(zip(("a", "b", "c", "alpha", "beta", "gamma"), (5.1, 5.1, 7.3, 90.0, 90.0, 120.0)))
+    p["phases"] = {"FeHex": {
+        "space_group": "P -3 m 1", "unit_cell": {k: [v, False, None, None] for k, v in cell.items()},
+        "atoms": {"Fe1": {"element": "Fe", "x": [0.137, True, 0.1, 0.2], "y": [0.863, True, 0.8, 0.9],
+                          "z": [0.389, True, None, None], "occupancy": [1.0, False, None, None], "ADP": "Uiso",
+                          "Uiso": [0.005, False, None, None]}},
+        "scale": [1e-6, False, None, None]}}
+    return recipe
+
+
+def test_builder_position_translated_accepted():
+    """A176: easydiffraction holds (0.137, 0.863, z) on (x, -x, z) as (0.137, -0.137, z): accepted, recorded,
+    and the free coordinate's bounds, value and reports stay in the recipe's writing."""
+    model = schema.validate_recipe(_translated_recipe())
+    build = native_builder.build_project(model)
+    site = build.structures["FeHex"].atom_sites["Fe1"]
+    assert (site.fract_x.value, site.fract_y.value) == (0.137, -0.137)
+    assert build.translations == {("FeHex", "Fe1"): (0, 1, 0)}
+    rows = {r["parameter_name"]: r["value"] for r in native_run._refined_rows(model, build)}
+    stated = {"x": 0.137, "y": 0.863, "z": 0.389}
+    for fp in build.free:
+        member = fp.name.rsplit("_", 1)[1]
+        assert rows[fp.name] == pytest.approx(stated[member], abs=1e-12)
+        if member in ("x", "y"):
+            lo, hi = {"x": (0.1, 0.2), "y": (0.8, 0.9)}[member]
+            assert (fp.parameter.fit_min + fp.report_offset, fp.parameter.fit_max + fp.report_offset) == \
+                pytest.approx((lo, hi))
+    hits = native_run._translations(model, build)
+    assert [w["code"] for w in hits] == ["easydiffraction_position_translated"]
+    assert hits[0]["field_path"] == "payload.phases.FeHex.atoms.Fe1" and "(0, 1, 0)" in hits[0]["message"]
+
+
+def test_builder_free_offset_moves_bounds_and_reports():
+    """_free with an offset: easydiffraction's bounds are the recipe's minus the offset; reports add it back."""
+    from powderline.schema_core import BoundedRefinableParameter
+
+    build = native_builder.Build(project=None, experiment=None, structures={})
+    param = Mock()
+    native_builder._free(build, param, BoundedRefinableParameter.model_validate([0.863, True, 0.8, 0.9]),
+                         name="y", path="p.y", descriptive="y", category="atom_xyz", offset=1)
+    assert (param.fit_min, param.fit_max) == pytest.approx((-0.2, -0.1))
+    fp = build.free[0]
+    assert fp.limits == pytest.approx((-0.2, -0.1)) and fp.report_offset == 1
+
+
 def test_zero_gsasii_imports_subprocess():
     """A subprocess that blocks GSASII imports can import native_run and schema."""
     import textwrap
@@ -930,10 +990,32 @@ def test_two_phases_built_and_refined(drx33_two_phase_build, drx33_two_phase_res
 # ============================================================================
 
 _GOLDEN_CASES = [("lab6_crysfml_tch.json", "lab6_crysfml_tch_build", "lab6_crysfml_tch_result"),
+                 ("lab6_crysfml_tch_calculation.json", "lab6_crysfml_calculation_build",
+                  "lab6_crysfml_calculation_result"),
                  ("lab6_cryspy_pv.json", "lab6_cryspy_pv_build", "lab6_cryspy_pv_result"),
                  ("lab6_slots_simulation.json", "lab6_slots_simulation_build", "lab6_slots_simulation_result"),
                  ("drx33_two_phase_cryspy.json", "drx33_two_phase_build", "drx33_two_phase_run")]
 
+#: Cross-build tolerances (A179; docs/regression-tolerance.md: rtol 1e-3 for values, ESDs and statistics,
+#: 1e-4 for the cell). A value near zero is also accepted within 1 % of its ESD (easydiffraction's scales are
+#: ~1e-6, so GSAS-II's atol 1e-4 does not fit).
+GOLDEN_RTOL, GOLDEN_CELL_RTOL, GOLDEN_ESD_FRACTION = 1e-3, 1e-4, 1e-2
+
+#: CrysFML refinements stop at start-dependent points (EB-90, A175): their goldens compare only what does not
+#: depend on the stop (counts, warnings, the cell within 1e-4); the calculation fixture covers CrysFML's numbers.
+START_DEPENDENT = {"lab6_crysfml_tch.json"}
+
+
+@pytest.fixture(scope="module")
+def lab6_crysfml_calculation_build():
+    return native_builder.build_project(schema.validate_recipe(_load_fixture("lab6_crysfml_tch_calculation.json")))
+
+
+@pytest.fixture(scope="module")
+def lab6_crysfml_calculation_result(tmp_path_factory):
+    return gateway.run(_load_fixture("lab6_crysfml_tch_calculation.json"),
+                       str(tmp_path_factory.mktemp("lab6_crysfml_calculation")))
+
 
 @pytest.fixture(scope="module")
 def drx33_two_phase_run(drx33_two_phase_result):
@@ -966,11 +1048,10 @@ def test_built_project_matches_golden(name, build_fixture, _result, request):
 
 @pytest.mark.parametrize("name,_build,result_fixture", _GOLDEN_CASES)
 def test_run_matches_golden(name, _build, result_fixture, request):
-    """Statistics, refined values (rel 1e-6) and ESDs (rel 1e-3), unit cell and warning codes match the golden."""
+    """Statistics, refined values, ESDs, unit cell and warning codes match the golden within cross-build tolerance."""
     res = request.getfixturevalue(result_fixture)
     gold = _golden(name)["run"]
-    for key in ("rwp", "r_exp", "gof", "chi2_red"):
-        assert res[key] == pytest.approx(gold[key], rel=1e-6)
+    assert sorted(w["code"] for w in res["warnings"]) == gold["warnings"]
     assert res["simulation_mode"] == gold["simulation_mode"]
     details = res["engine_details"]
     for key in ("calculator", "peak_type", "parameters_requested", "parameters_varied", "n_points"):
@@ -978,14 +1059,18 @@ def test_run_matches_golden(name, _build, result_fixture, request):
     rp = res["refined_parameters"]
     refined = {n: (v, _finite_or_none(e)) for n, v, e in zip(rp.parameter_name, rp.value, rp.esd)}
     assert refined.keys() == gold["refined"].keys()
-    for n, (value, esd) in gold["refined"].items():
-        assert refined[n][0] == pytest.approx(value, rel=1e-6, abs=1e-12)
-        assert (refined[n][1] is None) == (esd is None)
-        if esd is not None:
-            assert refined[n][1] == pytest.approx(esd, rel=1e-3)
     for phase, rows in gold["unit_cell"].items():
         got = res["unit_cell_data"][phase].to_dict("records")
         for g, r in zip(rows, got):
             assert r["parameter"] == g["parameter"]
-            assert r["value"] == pytest.approx(g["value"], rel=1e-9)
-    assert sorted(w["code"] for w in res["warnings"]) == gold["warnings"]
+            assert r["value"] == pytest.approx(g["value"], rel=GOLDEN_CELL_RTOL)
+    if name in START_DEPENDENT:
+        return
+    for key in ("rwp", "r_exp", "gof", "chi2_red"):
+        assert res[key] == pytest.approx(gold[key], rel=GOLDEN_RTOL)
+    for n, (value, esd) in gold["refined"].items():
+        floor = GOLDEN_ESD_FRACTION * esd if esd is not None else 1e-12
+        assert refined[n][0] == pytest.approx(value, rel=GOLDEN_RTOL, abs=floor), n
+        assert (refined[n][1] is None) == (esd is None), n
+        if esd is not None:
+            assert refined[n][1] == pytest.approx(esd, rel=GOLDEN_RTOL), n

From d1d7a08c1230111f3dda45f725d1e01bd823d0cc Mon Sep 17 00:00:00 2001
From: acorrao <95718914+AdamCorrao@users.noreply.github.com>
Date: Sat, 10 Oct 2026 14:42:43 -0400
Subject: [PATCH 19/20] docs(easydiffraction): SCHEMA_HISTORY for the PR-review
 decisions (A174-A178)

Settings verified on special sites (CrysPy 428, CrysFML 230), widths checked
within 1 deg of the window, negative intensities refused, positions held as
a lattice translation accepted with a warning, CrysFML's start-dependence
warning, reflection-list values read strictly.

Assisted-by: claude-code:claude-opus-5-5
---
 docs/SCHEMA_HISTORY.md | 29 +++++++++++++++++++++--------
 1 file changed, 21 insertions(+), 8 deletions(-)

diff --git a/docs/SCHEMA_HISTORY.md b/docs/SCHEMA_HISTORY.md
index d9fd64b..e41e339 100644
--- a/docs/SCHEMA_HISTORY.md
+++ b/docs/SCHEMA_HISTORY.md
@@ -364,8 +364,10 @@ easydiffraction path is unchanged until re/07).
   (CrysPy) or `cwl-thompson-cox-hastings` (CrysFML, FCJ `asym_fcj_1/2`), and
   `cutoff_fwhm` (CrysPy only). Gaussian FWHM² = U tan²θ + V tanθ + W (deg²),
   Lorentzian FWHM = X tanθ + Y/cosθ (deg; GSAS-II's X and Y swap roles). A stated
-  profile that makes either width negative at a point handed to the engine is
-  an error (easydiffraction would compute a wrong pattern without a message).
+  profile that makes either width negative within 1° of the fit window (widened
+  by the size of the stated zero, displacement and transparency corrections) is
+  an error: easydiffraction computes reflections just outside the window too,
+  and would compute a wrong pattern without a message.
 - **Background**: `chebyshev`, over the fit window's first and last points.
 - **Phase block**: core's `space_group`, `unit_cell`, `atoms` (`Uiso` and
   `Uaniso` in Ų, used as given), plus `scale` (≥ 0: a phase may contribute
@@ -373,14 +375,22 @@ easydiffraction path is unchanged until re/07).
   the one easydiffraction leaves free.
 - **Space groups**: the canonical name maps to one of easydiffraction's 230
   short names plus a setting code (531 settings); each calculator accepts only
-  the settings it was verified to compute (CrysPy 437, CrysFML 230; the error
-  names one it computes, or the other calculator).
+  the settings it was verified to compute, for a general position and for every
+  special Wyckoff site (CrysPy 428, CrysFML 230; CrysPy computes
+  special positions wrongly in nine origin-choice-1 settings, which are refused
+  for it; the error names one it computes, or the other calculator).
 - **Calculator-specific rules**: `Uaniso` needs CrysPy (CrysFML is handed only
   B = 8π²·Ueq). With CrysPy, an atom on a special position with a free
   coordinate must be written in the pattern of easydiffraction's Wyckoff
   template for its site (CrysPy computes wrong intensities for other equivalent
   writings); the run refuses it before calculating and names the position to
-  write.
+  write. A position easydiffraction stores in another writing of the same site
+  (a lattice translation, e.g. (0.137, 0.863, z) on (x, −x, z) held as
+  (0.137, −0.137, z)) is accepted with the warning
+  `easydiffraction_position_translated`; bounds and reports stay in the recipe's
+  writing. CrysFML computes in single precision, below lmfit's finite-difference
+  step, so a CrysFML refinement can depend on its starting values: every CrysFML
+  refinement carries the warning `easydiffraction_crysfml_start_dependent`.
 - **Refinement controls** (required): `calculator` (`cryspy` | `crysfml`),
   `minimizer` (`lmfit (leastsq)`), `max_iterations` (lmfit's maximum number of
   function evaluations), `chi_square_change_tolerance`,
@@ -389,7 +399,8 @@ easydiffraction path is unchanged until re/07).
 - **Fit window and data**: easydiffraction gets exactly the weighted points
   with min ≤ 2θ ≤ max (open ends: the data's first or last weighted point), as
   a CIF data loop at full precision; a weight above 1e8 (σ < 1e-4) on one of
-  them is an error (easydiffraction would replace σ by 1.0 without saying so).
+  them is an error (easydiffraction would replace σ by 1.0 without saying so),
+  and so is a negative intensity on one of them (easydiffraction refuses it).
 - **Results**: `rwp`, `r_exp`, `gof`, `chi2_red` from PowderLine's uniform fit
   statistics over the window (Rwp equal to easydiffraction's); its values,
   calculator, peak type, `parameters_requested` and `parameters_varied`
@@ -399,8 +410,10 @@ easydiffraction path is unchanged until re/07).
   `easydiffraction_parameter_at_limit`, `easydiffraction_phase_contributes_nothing`
   (informative), `easydiffraction_fit_not_converged` (the values are reported),
   `easydiffraction_negative_width` (the refined profile makes a width negative
-  in the window), `easydiffraction_reflections_not_available` (CrysFML). Any
-  non-finite calculated value is a divergence error.
+  within the checked range), `easydiffraction_reflections_not_available`
+  (CrysFML), `easydiffraction_position_translated`,
+  `easydiffraction_crysfml_start_dependent`. Any non-finite calculated value,
+  refined value or reflection-list value is a divergence error.
 
 ---
 

From 799938fccfff60ad35c10d5f1e062f8a043efdba Mon Sep 17 00:00:00 2001
From: acorrao <95718914+AdamCorrao@users.noreply.github.com>
Date: Mon, 12 Oct 2026 13:36:51 -0400
Subject: [PATCH 20/20] fix(easydiffraction): at a zero limit, judge "ended at
 the limit" relative to the starting value (A181)

easydiffraction_parameter_at_limit used an absolute 1e-12 at a limit of 0,
which has no physical scale: a phase scale is ~1e-6, a Uiso ~1e-2. A value
now ends at a zero limit when it is within 1e-6 of the parameter's starting
value (1e-12 absolute only if it also started at 0), as nonzero limits use
1e-6 of the limit (re/06 PR review N4).

Assisted-by: claude-code:claude-opus-5-5
---
 docs/SCHEMA_HISTORY.md                           |  4 +++-
 .../gateways/easydiffraction/native_builder.py   |  4 +++-
 .../gateways/easydiffraction/native_run.py       |  7 +++++--
 tests/test_easydiffraction_native.py             | 16 ++++++++++++++++
 4 files changed, 27 insertions(+), 4 deletions(-)

diff --git a/docs/SCHEMA_HISTORY.md b/docs/SCHEMA_HISTORY.md
index e41e339..581a597 100644
--- a/docs/SCHEMA_HISTORY.md
+++ b/docs/SCHEMA_HISTORY.md
@@ -407,7 +407,9 @@ easydiffraction path is unchanged until re/07).
   (lmfit's count) under `engine_details`. The background column is
   easydiffraction's own. CrysFML reports no reflection list, so no peak lists
   are written with it. Warnings: `easydiffraction_parameters_not_varied`,
-  `easydiffraction_parameter_at_limit`, `easydiffraction_phase_contributes_nothing`
+  `easydiffraction_parameter_at_limit` (a value within 1e-6 relative of a stated bound
+  or physical limit; for a limit of 0, within 1e-6 of the parameter's starting
+  value), `easydiffraction_phase_contributes_nothing`
   (informative), `easydiffraction_fit_not_converged` (the values are reported),
   `easydiffraction_negative_width` (the refined profile makes a width negative
   within the checked range), `easydiffraction_reflections_not_available`
diff --git a/src/powderline/gateways/easydiffraction/native_builder.py b/src/powderline/gateways/easydiffraction/native_builder.py
index 5ea9f08..80ad6d0 100644
--- a/src/powderline/gateways/easydiffraction/native_builder.py
+++ b/src/powderline/gateways/easydiffraction/native_builder.py
@@ -73,6 +73,8 @@ class FreeParameter:
     members: tuple = ()
     #: Added to easydiffraction's value to give the recipe's writing (a lattice translation, A176).
     report_offset: float = 0.0
+    #: The recipe's starting value: the scale of "at a zero limit" (A181).
+    start: float = 0.0
 
 
 @dataclass
@@ -134,7 +136,7 @@ def _free(build: Build, param, p: BoundedRefinableParameter, *, name: str, path:
     limits, source = _bounds(p, physical)
     limits = tuple(None if v is None else (v - offset if src == "stated" else v) for v, src in zip(limits, source))
     build.free.append(FreeParameter(param, name, path, descriptive, category, phase, atom, limits, source,
-                                    members or ((name, 1, 0),), offset))
+                                    members or ((name, 1, 0),), offset, float(p.value)))
 
 
 def _set(obj, name: str, value) -> None:
diff --git a/src/powderline/gateways/easydiffraction/native_run.py b/src/powderline/gateways/easydiffraction/native_run.py
index 3c41bd2..6c6abb0 100644
--- a/src/powderline/gateways/easydiffraction/native_run.py
+++ b/src/powderline/gateways/easydiffraction/native_run.py
@@ -57,7 +57,9 @@
 from powderline.schema_core import collect_warnings, parameters_requested
 from powderline.symmetry import cell_tie_groups
 
-#: A refined value within this relative distance of a limit acting in the fit "ended at the limit".
+#: A refined value within this relative distance of a limit acting in the fit "ended at the limit"; for a
+#: limit of 0, relative to the parameter's starting value (A181: a phase scale is ~1e-6, a Uiso ~1e-2, so no
+#: absolute tolerance fits every parameter; with a starting value of 0 too, 1e-12 absolute).
 LIMIT_HIT_RTOL = 1e-6
 PEAK_LIST_COLUMNS = ("h", "k", "l", "d_spacing", "2theta", "F_calc_squared", "phase")
 
@@ -272,7 +274,8 @@ def _limit_hits(build: Build) -> list:
         for side, lim, source in zip(("min", "max"), fp.limits, fp.limit_source):
             if lim is None:
                 continue
-            tol = LIMIT_HIT_RTOL * abs(lim) if lim != 0 else 1e-12
+            scale = abs(lim) if lim != 0 else abs(fp.start)
+            tol = LIMIT_HIT_RTOL * scale if scale else 1e-12
             if abs(v - lim) <= tol:
                 whose = "the recipe's stated bound" if source == "stated" else "easydiffraction's physical limit"
                 found.append(StructuredWarning(
diff --git a/tests/test_easydiffraction_native.py b/tests/test_easydiffraction_native.py
index dfa313c..2fa7453 100644
--- a/tests/test_easydiffraction_native.py
+++ b/tests/test_easydiffraction_native.py
@@ -925,6 +925,22 @@ def test_builder_free_offset_moves_bounds_and_reports():
     assert fp.limits == pytest.approx((-0.2, -0.1)) and fp.report_offset == 1
 
 
+@pytest.mark.parametrize("start, value, hit", [
+    (5.4e-6, 1e-12, True),   # a phase scale pinned at 0: within 1e-6 of its start
+    (5.4e-6, 1.6e-9, False),  # statistically zero but not at the limit (the review's phantom phase)
+    (0.005, 3e-9, True),     # a Uiso at 0
+    (0.005, 1e-7, False),
+    (0.0, 1e-13, True),      # started at 0: 1e-12 absolute
+])
+def test_limit_hit_at_zero_relative_to_the_start(start, value, hit):
+    """A181 (N4): at a limit of 0, "ended at the limit" is relative to the parameter's starting value."""
+    fp = native_builder.FreeParameter(Mock(value=value), "LaB6_scale", "payload.phases.LaB6.scale", "LaB6 scale",
+                                      "scale", limits=(0.0, None), limit_source=("physical", None), start=start)
+    build = native_builder.Build(project=None, experiment=None, structures={}, free=[fp])
+    hits = native_run._limit_hits(build)
+    assert [w["code"] for w in hits] == (["easydiffraction_parameter_at_limit"] if hit else [])
+
+
 def test_zero_gsasii_imports_subprocess():
     """A subprocess that blocks GSASII imports can import native_run and schema."""
     import textwrap