Fixed Incar object to allow for ML_MODE vasp tag #3625
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have capitalized values (train, run, ...). By default, pymatgen capitalizes the values of the INCAR tags (e.g. "ALGO = Fast", even if you set incar["ALGO"] = "fast"). This is not working for the ML_MODE tag. Also fixed (i.e. ignored specific mypy code) random mypy errors in files that were not touched ...
davidwaroquiers
requested review from
shyuep,
janosh and
mkhorton
as code owners
5 tasks
janosh
approved these changes
Feb 15, 2024
janosh
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Fixed Incar object to allow for ML_MODE vasp tag which does not want to have capitalized values (train, run, ...). By default, pymatgen capitalizes the values of the INCAR tags (e.g. "ALGO = Fast", even if you set incar["ALGO"] = "fast"). This is not working for the ML_MODE tag.
Also fixed (i.e. ignored specific mypy code) random mypy errors in files that were not touched ...
Summary
Major changes: