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Enable pbc kwarg to alter ase atoms objects within _read_ase_readable method. #194

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Merged
YutackPark merged 2 commits into from
Mar 29, 2025
Merged

Enable pbc kwarg to alter ase atoms objects within _read_ase_readable method. #194

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fa04507
enable pbc kwarg to alter ase atoms objects
davidcjuergens Mar 25, 2025
8446b2e
fix
YutackPark Mar 29, 2025
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4 changes: 4 additions & 0 deletions sevenn/train/graph_dataset.py
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Original file line number Diff line number Diff line change
Expand Up @@ -427,7 +427,11 @@ def _read_ase_readable(
allow_unlabeled: bool = False,
**ase_kwargs,
) -> List[AtomGraphData]:
pbc_override = ase_kwargs.pop('pbc', None)
atoms_list = dataload.ase_reader(filename, **ase_kwargs)
for atoms in atoms_list:
if pbc_override is not None:
atoms.pbc = pbc_override
graph_list = dataload.graph_build(
atoms_list,
cutoff,
Expand Down