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Hide warning when loading a cif file through pymatgen #223

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merged 1 commit into from
Dec 12, 2023
Merged

Hide warning when loading a cif file through pymatgen #223

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14 changes: 8 additions & 6 deletions src/gemdat/io.py
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Original file line number Diff line number Diff line change
@@ -1,12 +1,11 @@
"""This module contains functions to read and write data."""
from __future__ import annotations

import warnings
from importlib.resources import files
from pathlib import Path

from pymatgen.core import Structure
from pymatgen.io import cif
from pymatgen.io.cif import CifWriter

DATA = Path(files('gemdat') / 'data') # type: ignore

Expand All @@ -31,8 +30,8 @@ def write_cif(structure: Structure, filename: Path | str):
filename : Path | str
Filename to write to
"""
cif_path = Path(filename).with_suffix('.cif')
CifWriter(structure).write_file(cif_path)
filename = Path(filename).with_suffix('.cif')
structure.to_file(filename)


def read_cif(filename: Path | str) -> Structure:
Expand All @@ -49,8 +48,11 @@ def read_cif(filename: Path | str) -> Structure:
structure : pymatgen.core.structure.Structure
Output structure
"""
cifdata = cif.CifParser(filename)
structure = cifdata.get_structures(primitive=False)[0]
with warnings.catch_warnings():
# Hide warning from https://github.com/materialsproject/pymatgen/pull/3419
warnings.simplefilter('ignore')
structure = Structure.from_file(filename, primitive=False)

return structure


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