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Resetting the voxel to None is necessary in a shuffled/unshuffled laz…
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…y loading scenario
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RandomDefaultUser committed Oct 28, 2024
1 parent cb47e22 commit 19ffa6a
Showing 1 changed file with 2 additions and 0 deletions.
2 changes: 2 additions & 0 deletions mala/targets/target.py
Original file line number Diff line number Diff line change
Expand Up @@ -1699,6 +1699,8 @@ def _process_geometry_info(self, mesh):
if "angles" in mesh.attributes:
angles = mesh.get_attribute("angles")
self.voxel = ase.cell.Cell.new(cell=spacing + angles)
else:
self.voxel = None

def _get_atoms(self):
return self.atoms
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