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Document XYZFileWriter chemical_symbols argument - #616
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Thanks for the PR @kumar-miskin |
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The XYZFileWriter, TestTimeXYZFileWriter, and ValTimeXYZFileWriter docstrings tell users to pass
chemical_species, but their constructor acceptschemical_symbols. This changes only those docstrings to use the actual argument name and explains when the mapping is needed: output data without atomic numbers. The mapping order remains aligned with the model'stype_names.Validation:
python3 -m compileall -q nequip/train/callbacks/write_xyz.py, a docstring consistency check for all three classes, andgit diff --checkpassed. The full NequIP test suite was not run because it requires the heavier ML dependencies.