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ORM: Remove pymatgen version check in StructureData.set_pymatgen_structure #5777

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merged 3 commits into from
Nov 17, 2022
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ORM: Remove pymatgen version check in StructureData.set_pymatgen_structure #5777

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dd703d7
Move pkg_resources to head of import
unkcpz Nov 17, 2022
89293b3
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Nov 17, 2022
cead535
Remove pkg version check for pymatgen in orm.data
unkcpz Nov 17, 2022
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10 changes: 1 addition & 9 deletions aiida/orm/nodes/data/structure.py
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Original file line number Diff line number Diff line change
Expand Up @@ -824,8 +824,6 @@ def set_pymatgen_structure(self, struct):
:raise ValueError: if there are partial occupancies together with spins.
"""

from pkg_resources import parse_version

def build_kind_name(species_and_occu):
"""
Build a kind name from a pymatgen Composition, including an additional ordinal if spin is included,
Expand Down Expand Up @@ -866,15 +864,9 @@ def build_kind_name(species_and_occu):
self.pbc = [True, True, True]
self.clear_kinds()

required_pmg_version = parse_version('2019.3.13')
current_pmg_version = parse_version(get_pymatgen_version())
for site in struct.sites:

# site.species property first introduced in pymatgen version 2019.3.13
if current_pmg_version < required_pmg_version:
species_and_occu = site.species_and_occu
else:
species_and_occu = site.species
species_and_occu = site.species

if 'kind_name' in site.properties:
kind_name = site.properties['kind_name']
Expand Down