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SpaceGroup changes #3859

Merged
merged 25 commits into from
Jul 14, 2024
Merged

SpaceGroup changes #3859

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ebc35f0
Replaced SpaceGroup symbol attribute with its Hermann-Mauguin symbol,…
kaueltzen Jun 4, 2024
fe7363d
Removed crystal class key from symm_ops.json.
kaueltzen Jun 4, 2024
ebe1246
Merge branch 'materialsproject:master' into space_group
kaueltzen Jun 4, 2024
561dfef
Test for correct setting of hexagonal attribute when instantiating fr…
kaueltzen Jun 5, 2024
25f90e7
Noted change and replacement option for SpaceGroup symbol in compatib…
kaueltzen Jun 5, 2024
d0c50ba
Added from_space_group class method to PointGroup, added tests
kaueltzen Jun 6, 2024
10b5a14
Added mapping to standard setting in PointGroup.from_space_group(), m…
kaueltzen Jun 6, 2024
0eea0bd
Merge branch 'master' into space_group
kaueltzen Jun 6, 2024
c008de9
Updated core/test_surface.py to assign lattice as in SpaceGroup is_co…
kaueltzen Jun 6, 2024
0b1dd3c
Modified databases and SpaceGroup init to ensure compatibility with n…
kaueltzen Jun 6, 2024
39d3683
Added tests for issue #3862, modified full_symbol and point_group att…
kaueltzen Jun 6, 2024
b6d6c25
Modified PointGroup.from_space_group() to also handle symbols with id…
kaueltzen Jun 7, 2024
6a089c7
Added test for warning if SpaceGroup.full_symbol is not available.
kaueltzen Jun 7, 2024
ccc4cc8
Removed warning test.
kaueltzen Jun 7, 2024
828cf5d
Merge branch 'materialsproject:master' into space_group
kaueltzen Jun 10, 2024
dd60f90
tweak incompat warning
janosh Jun 10, 2024
1d744b9
add test_full_symbol_warning
janosh Jun 10, 2024
15acd36
add author + date to dev_scripts/update_spacegroup_data.py
janosh Jun 10, 2024
6439fed
typos
janosh Jun 10, 2024
a33cc3c
warning occurs only once, move test_full_symbol_warning up as workaro…
janosh Jun 10, 2024
81f76f4
Updated compatibility.md to also handle old symbol replacement of P2_…
kaueltzen Jun 12, 2024
26e7728
Merge branch 'master' into space_group
kaueltzen Jul 5, 2024
56416f2
pre-commit auto-fixes
pre-commit-ci[bot] Jul 5, 2024
21777c7
Updated dev script path to new src layout.
kaueltzen Jul 5, 2024
adcff10
Merge branch 'master' into space_group
JaGeo Jul 14, 2024
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pre-commit auto-fixes
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@pre-commit-ci
pre-commit-ci[bot] committed Jul 5, 2024
commit 56416f238474262a2b7fd0207ac02b64c2994214
5 changes: 3 additions & 2 deletions dev_scripts/update_spacegroup_data.py
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Original file line number Diff line number Diff line change
Expand Up @@ -9,8 +9,9 @@

from __future__ import annotations

from monty.serialization import dumpfn, loadfn
import sys

from monty.serialization import dumpfn, loadfn
from pymatgen.symmetry.groups import PointGroup

__author__ = "Katharina Ueltzen @kaueltzen"
Expand Down Expand Up @@ -87,7 +88,7 @@ def remove_identity_from_full_hermann_mauguin(symbol: str) -> str:
pg = PointGroup.from_space_group(spg["short_h_m"])
except AssertionError as e:
print(spg, str(e))
exit(1)
sys.exit(1)
SYMM_OPS[spg_idx]["point_group"] = pg.symbol

dumpfn(SYMM_DATA, "../pymatgen/symmetry/symm_data.json")
Expand Down
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