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Add additional metadata to default CIF comment string #3995

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Add additional metadata to default CIF comment string #3995

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f7b65c0
Add additional metadata to default CIF comment string
mkhorton Aug 10, 2024
5048d48
pre-commit auto-fixes
pre-commit-ci[bot] Aug 12, 2024
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17 changes: 14 additions & 3 deletions src/pymatgen/io/cif.py
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Original file line number Diff line number Diff line change
Expand Up @@ -19,8 +19,19 @@
from monty.dev import deprecated
from monty.io import zopen
from monty.serialization import loadfn

from pymatgen.core import Composition, DummySpecies, Element, Lattice, PeriodicSite, Species, Structure, get_el_sp
from spglib import __version__ as __spglib_version__

from pymatgen.core import (
Composition,
DummySpecies,
Element,
Lattice,
PeriodicSite,
Species,
Structure,
__version__,
get_el_sp,
)
from pymatgen.core.operations import MagSymmOp, SymmOp
from pymatgen.electronic_structure.core import Magmom
from pymatgen.symmetry.analyzer import SpacegroupAnalyzer, SpacegroupOperations
Expand Down Expand Up @@ -254,7 +265,7 @@ def __init__(
"""
self.data = data
self.orig_string = orig_string
self.comment: str = comment or "# generated using pymatgen"
self.comment: str = comment or f"# generated using pymatgen {__version__} (spglib {__spglib_version__})"

def __str__(self) -> str:
out = "\n".join(map(str, self.data.values()))
Expand Down
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