Allow usage of calculate_ng with a custom ENCUT and PREC values for VASP input sets
#3314
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matthewkuner
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calculate_ng with a custom encut value for VASP input sets
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Unit test pls. Thanks. |
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of course @shyuep , was already on it before your comment! |
matthewkuner
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calculate_ng with a custom encut value for VASP input setscalculate_ng with a custom ENCUT and PREC values for VASP input sets
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@shyuep ready for merging |
janosh
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Sep 14, 2023
… VASP input sets (#3314) * linting * add test * add custom_prec kwarg to calculate_ng function * add custom_encut, custom_prec defaults to calculate_ng doc str * fix typo * refactor reading PREC * test that using custom_encut=2000 and custom_prec="NORMAL" leads to different NGX, NGY, NGZ values --------- Co-authored-by: Janosh Riebesell <[email protected]>
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Add in new kwarg to
calculate_ngto reduce redundancy with new VASP calculation validator in Emmet.