Source code for tcutility.data.molecules
import os
from tcutility.molecule import load
j = os.path.join
root_dir = j(os.path.split(__file__)[0], "molecules")
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def get(name):
p = j(root_dir, f"{name.removesuffix('.xyz')}.xyz")
return load(p)
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def get_molecules(tags=None):
for f in os.listdir(root_dir):
if not f.endswith(".xyz"):
continue
mol = get(f)
if tags is None or any(tag in mol.flags.tags for tag in tags):
yield mol
if __name__ == "__main__":
for mol in get_molecules():
print(mol, mol.flags)
TCutility