Add typed scientific persistence artifacts

Cargo.toml

@@ -14,6 +14,7 @@ periodic_table = "0.5"
 proptest = "1"
 rand = "0.10"
 rayon = "1"
+relative-path = { version = "2", features = ["serde"] }
 serde = { version = "1", features = ["derive"] }
 serde_json = "1.0.*"
 sysinfo = { version = "0.39.6", default-features = false, features = ["system"] }

crates/rustiq-core/Cargo.toml

@@ -27,6 +27,7 @@ npyz = "0.9.1"
 physical_constants = "0.5"
 periodic_table.workspace = true
 rayon.workspace = true
+relative-path.workspace = true
 tokio = { workspace = true, features = ["fs", "io-util"], optional = true }
 serde_json.workspace = true
 serde.workspace = true

crates/rustiq-core/src/persistence/data.rs

@@ -0,0 +1,8 @@
+mod ao_eri_artifact;
+mod artifact;
+mod rustiq_data;
+
+pub use ao_eri_artifact::AoEriArtifact;
+pub use artifact::Artifact;
+pub use rustiq_data::RustiQData;
+pub(crate) use rustiq_data::AO_ERI_ARTIFACT;

crates/rustiq-core/src/persistence/data/ao_eri_artifact.rs

@@ -0,0 +1,29 @@
+use crate::{eri::CompactEri, persistence::ArtifactError};
+
+use super::{
+    artifact::{private, Artifact},
+    rustiq_data::{RustiQData, AO_ERI_ARTIFACT},
+};
+
+/// AO electron-repulsion integrals in compact storage order.
+pub struct AoEriArtifact;
+
+impl private::Sealed for AoEriArtifact {}
+
+impl Artifact for AoEriArtifact {
+    type Value = CompactEri;
+
+    fn get(data: &mut RustiQData) -> Result<Option<&CompactEri>, ArtifactError> {
+        if data.ao_eri.is_some() {
+            return Ok(data.ao_eri.as_ref());
+        }
+        if !data.manifest.artifacts.contains_key(AO_ERI_ARTIFACT) {
+            return Ok(None);
+        }
+        data.read_eri().map(Some)
+    }
+
+    fn set(data: &mut RustiQData, value: CompactEri) -> Result<(), ArtifactError> {
+        data.set_eri(value)
+    }
+}

crates/rustiq-core/src/persistence/data/artifact.rs

@@ -0,0 +1,16 @@
+use super::rustiq_data::RustiQData;
+use crate::persistence::ArtifactError;
+
+pub(crate) mod private {
+    pub trait Sealed {}
+}
+
+/// A known scientific artifact. Only RustiQ's declared artifact markers implement this trait.
+pub trait Artifact: private::Sealed {
+    type Value;
+
+    #[doc(hidden)]
+    fn get(data: &mut RustiQData) -> Result<Option<&Self::Value>, ArtifactError>;
+    #[doc(hidden)]
+    fn set(data: &mut RustiQData, value: Self::Value) -> Result<(), ArtifactError>;
+}