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point group of a cluster #43

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point group of a cluster #43

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8c8df25
point group of a cluster
seshasaibehara Jul 29, 2024
1e5d7a5
cluster point group: return list of xtal.Symops
seshasaibehara Jul 29, 2024
f462ad8
default properties arg for xtal.AtomComponent
seshasaibehara Jul 30, 2024
3c3420e
doc update
seshasaibehara Jul 30, 2024
1489c17
doc update
seshasaibehara Jul 30, 2024
beb125b
xtal.Occupant.from_xyz_string() with tests; also fix test_prim.py sha…
seshasaibehara Jul 30, 2024
0fd56db
add test_occupants.py
seshasaibehara Jul 30, 2024
260cc00
add molecule input files
seshasaibehara Jul 30, 2024
de58327
add tests for cluster_point_group
seshasaibehara Jul 30, 2024
87bba8a
added pybind doc for xtal.Occupant.from_xyz_string()
seshasaibehara Jul 30, 2024
9c513f2
revert unnecessary changes
seshasaibehara Aug 9, 2024
92efff7
resolved conflicts?
seshasaibehara Aug 9, 2024
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3 changes: 3 additions & 0 deletions python/libcasm/xtal/__init__.py
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Original file line number Diff line number Diff line change
@@ -1,4 +1,5 @@
"""CASM Crystallography"""

from ._methods import (
StructureAtomInfo,
combine_structures,
Expand Down Expand Up @@ -59,3 +60,5 @@
min_periodic_displacement,
pretty_json,
)

from .cluster_point_group import cluster_point_group
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