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spglib 2.5 compatibility #943

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merged 11 commits into from
Oct 2, 2024
Merged

spglib 2.5 compatibility #943

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c135cf3
update spglib symmetry dataset access and pin min version
esoteric-ephemera Aug 22, 2024
c9bbaa9
move spglib version pin
esoteric-ephemera Aug 23, 2024
9c61736
ensure correct spglib installed in requirements
esoteric-ephemera Aug 23, 2024
07f9ae3
ensure correct spglib installed in requirements
esoteric-ephemera Aug 23, 2024
ace1cab
add a few attempts to connect to dataset downloads in case internet h…
esoteric-ephemera Aug 23, 2024
fdd527f
remove mac hidden ds_stores and add to gitignore
esoteric-ephemera Aug 23, 2024
e442701
precommit
esoteric-ephemera Aug 26, 2024
f12be3a
ensure backwards compat with older spglib, loosen lower pin on spglib…
esoteric-ephemera Sep 23, 2024
45a005a
precommit
esoteric-ephemera Sep 23, 2024
eed6f93
repin spglib == 2.5, add read permissions for workflow actions (someh…
esoteric-ephemera Sep 25, 2024
8f37283
Update .github/workflows/test.yml
ml-evs Sep 30, 2024
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4 changes: 2 additions & 2 deletions matminer/featurizers/structure/bonding.py
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Expand Up @@ -805,8 +805,8 @@ def get_equiv_sites(self, s, site):
sga = SpacegroupAnalyzer(s, symprec=0.01)
sg = sga.get_space_group_operations
sym_data = sga.get_symmetry_dataset()
equiv_atoms = sym_data["equivalent_atoms"]
wyckoffs = sym_data["wyckoffs"]
equiv_atoms = sym_data.equivalent_atoms
wyckoffs = sym_data.wyckoffs
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sym_struct = SymmetrizedStructure(s, sg, equiv_atoms, wyckoffs)
equivs = sym_struct.find_equivalent_sites(site)
return equivs
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3 changes: 2 additions & 1 deletion pyproject.toml
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Expand Up @@ -2,7 +2,8 @@
requires = [
# pin NumPy version used in the build
"numpy>=1.20.1",
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"setuptools>=43.0.0"
"setuptools>=43.0.0",
"spglib>=2.5.0",
]
build-backend = "setuptools.build_meta"

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