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Bump pypa/cibuildwheel from 2.14.1 to 2.16.2 #14

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2 changes: 1 addition & 1 deletion .github/workflows/test.yml
Original file line number Diff line number Diff line change
Expand Up @@ -180,7 +180,7 @@ jobs:
steps:
- uses: actions/checkout@v3
- name: Build wheels
uses: pypa/cibuildwheel@v2.14.1
uses: pypa/cibuildwheel@v2.16.2
env:
CIBW_BUILD: cp${{ matrix.python-version }}-*
- name: Save artifact
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8 changes: 8 additions & 0 deletions pymatgen/core/structure.py
Original file line number Diff line number Diff line change
Expand Up @@ -2988,6 +2988,14 @@ def __init__(
else:
self._spin_multiplicity = 1 if nelectrons % 2 == 0 else 2

# Remind user about the unusual spin multiplicity of ground state O2
if self.species == [Element("O"), Element("O")] and self.charge == 0 and self._spin_multiplicity != 3:
warnings.warn(
f"You have specified a spin multiplicity of {self._spin_multiplicity} for "
"an O2 molecule; however the ground state of molecular O2 has a spin multiplicity of 3. "
"If this was intentional, you can safely ignore this message."
)

@property
def charge(self) -> float:
"""Charge of molecule."""
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