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materialsproject / pymatgen Public

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Allow usage of `calculate_ng` with a custom ENCUT and PREC values for VASP input sets#3314

Merged

janosh merged 7 commits intomaterialsproject:mastermaterialsproject/pymatgen:masterfrom

matthewkuner:update_calculate_ngmatthewkuner/pymatgen:update_calculate_ngCopy head branch name to clipboard

Sep 12, 2023

Conversation Commits7 (7)Checks Files changed

Merged

Allow usage of `calculate_ng` with a custom ENCUT and PREC values for VASP input sets#3314
janosh merged 7 commits intomaterialsproject:masterfrom
matthewkuner:update_calculate_ng

Commits

Commits on Sep 11, 2023

linting
matthewkuner
committed
add test
matthewkuner
committed
add custom_prec kwarg to calculate_ng function
matthewkuner
committed

Commits on Sep 12, 2023

add custom_encut, custom_prec defaults to calculate_ng doc str
janosh
committed
fix typo
janosh
committed
refactor reading PREC
janosh
committed
test that using custom_encut=2000 and custom_prec="NORMAL" leads to different NGX, NGY, NGZ values
janosh
committed

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