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materialsproject / atomate2 Public

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Simplify phonon `get_supercell_size()` and test clean up#783

Merged

janosh merged 16 commits intomainmaterialsproject/atomate2:mainfrom simplify-get_supercell_sizematerialsproject/atomate2:simplify-get_supercell_sizeCopy head branch name to clipboard

Apr 25, 2024

+232-364

Conversation Commits16 (16)Checks Files changed

Commits

Commits on Apr 1, 2024

simplify phonon job get_supercell_size()
janosh
committed
remove torch.set_default_dtype(torch.float32) from test_phonon_wf()
janosh
committed
include method (vasp|force field) in phonon flow test names
janosh
committed
simplify test_phonon_wf_force_field with intermediate variables
janosh
committed
remove duplication by using si_structure pytest fixture
janosh
committed

Commits on Apr 4, 2024

Merge branch 'main' into simplify-get_supercell_size
janosh
committed
ruff fixes
janosh
committed

Commits on Apr 25, 2024

fix phonon wf + lobster wf tests
janosh
committed
ruff auto fixes
janosh
committed
Merge branch 'main' into simplify-get_supercell_size
janosh
committed
missed some lobster Si POSCARs
janosh
committed
type hint abinit maker
janosh
committed
comment Abinit test asserts raising KeyError
janosh
committed
please let these be the last
janosh
committed
drop POSCAR from input checking in test_lobster.py
janosh
committed
Fix mismatching POSCAR in Si_lobster/relax_1/inputs/POSCAR
janosh
committed

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