pymatgen
issue repro template¶Codespaces enable you to effortlessly reproduce and debug Pymatgen issues.
# Collect Python version, pymatgen version and current date
from __future__ import annotations
import platform
import sys
from datetime import datetime
from importlib.metadata import version
print(f"date: {datetime.today():%Y-%m-%d}")
print(f"Python version: {sys.version.split()[0]}")
print(f"pymatgen version: {version('pymatgen')}")
print(f"OS: {platform.system()} {platform.release()}")
# Your code to reproduce issue goes here, for example:
from pymatgen.core.structure import Molecule
c_monox = Molecule(["C", "O"], [[0.0, 0.0, 0.0], [0.0, 0.0, 1.2]])
print(c_monox)