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VaspInputSet.write_input: Improve error message #3999

Merged
merged 2 commits into from
Aug 15, 2024
Merged

VaspInputSet.write_input: Improve error message #3999

merged 2 commits into from
Aug 15, 2024

Commits on Aug 14, 2024

  1. VaspInputSet.write_input: Improve error message 

    * 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.
    @yantar92
    yantar92 committed Aug 14, 2024
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  2. pre-commit auto-fixes

    @pre-commit-ci
    pre-commit-ci[bot] committed Aug 14, 2024
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