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Contributing

Bug fixes, documentation corrections, tests, and focused feature additions are welcome.

Development setup

git clone https://github.com/Chung-Research-Group/CoRE-MOF-Tools.git
cd CoRE-MOF-Tools
conda env create -f env.yaml
conda activate coremof_tools
pip install -e '.[test,docs]'

Run the checks used by continuous integration:

ruff check CoREMOF tests setup.py --select F
python -m compileall -q CoREMOF tests
python -m unittest discover -s tests -v
python -m sphinx -W --keep-going -b html docs/source docs/build/html

Pull requests

  • Keep changes focused and explain the user-visible effect.
  • Add a regression test for a bug fix when the affected component can run without licensed software.
  • Preserve existing public function names and output keys unless the change is explicitly documented as breaking.
  • Use temporary directories for intermediate files; do not introduce fixed filenames in the working directory.
  • Do not commit __pycache__, notebook checkpoints, generated documentation, local environments, or proprietary CSD data.
  • State which external programs and model files were used for scientific validation.

Reporting scientific discrepancies

Include the exact function call, package version, dependency versions, complete traceback, and the smallest shareable CIF. For numerical disagreements, also include probe radii, sampling count, external-program version, and expected units. “Runs without error” is not sufficient validation of a scientific result.