abacustools

abacustools is a Python CLI toolkit for preparing, running, inspecting, and postprocessing ABACUS DFT calculations.

Highlights

• Convert, inspect, and edit INPUT, STRU, KPT, and common structure files.
• Prepare complete ABACUS job directories from pseudopotential/orbital libraries.
• Monitor SCF, relaxation, cell-relaxation, and MD jobs.
• Postprocess bands, DOS/PDOS, charge densities, trajectories, COHP/COOP, Mayer and DDEC bond orders, Bader/Hirshfeld charges, and Molden orbitals.
• Run multi-step workflows for convergence, elastic, phonon, dielectric, piezoelectric, BSSE, DFT+U, magnetic exchange, and related calculations.
• Search and download structures through OPTIMADE and the Materials Project.

Install

python -m pip install -e .

Python 3.9 or newer is required. Without an editable install, run commands with PYTHONPATH=src python -m abacustools.main ....

Quick start

abacustools --help
abacustools file stru STRU POSCAR
abacustools file struinfo STRU --coordination
abacustools job prepare -f STRUCTURE --library apns
abacustools postprocess result -j JOB
abacustools workflow phonon prepare -j JOB
abacustools database search -d cod --formula Fe2O3 --limit 5

The postprocess family also accepts post/pp; the database family accepts db, and mp is the Materials Project spelling of database --database mp. Running abacustools with no arguments in a terminal launches the interactive menu.

Documentation

The detailed documentation is under docs/:

• Getting started
• File commands
• Job commands
• Postprocess commands
• Workflow commands
• Structure databases
• Python API and ASE adapter

The installed argparse tree remains the authoritative source for command options; use abacustools <family> <command> --help.

Development

python -m pytest tests
ruff check src tests

See AGENTS.md for repository architecture, contribution rules, and documentation policy.

The package is licensed under LGPL-3.0-or-later.