VaspInputSet.write_input: Improve error message #3999
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Pls fix the ruff errors. Thanks. |
* src/pymatgen/io/vasp/inputs.py (PotcarSingle.from_symbol_and_functional): Raise custom PMG_VASP_PSP_DIR_Error when PMG_VASP_PSP_DIR is not configured. (PMG_VASP_PSP_DIR_Error): New error inheriting from ValueError. * src/pymatgen/io/vasp/sets.py (VaspInputSet.write_input): When PMG_VASP_PSP_DIR_Error provide a more helpful message advicing that potcar_spec argument can be used. The idea is to provide instructions for users with no VASP license who are also not aware about potcar_spec argument.
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August 14, 2024 15:51
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Done. (I am not sure why local pre-commit did not identify problems) |
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Thanks! |
janosh
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Summary
This is a small patch improving error message when writing VASP input without VASP installation.
The original message thrown by Potcar constructor is very generic and sounds like VASP must be installed:
The new message highlights the existance of
potcar_specargument:Checklist
(used pre-commit hook)
ruff.mypy.duecredit@due.dcitedecorators to reference relevant papers by DOI (example)