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removed debug print
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OMalenfantThuot committed Oct 18, 2019
1 parent 02c91bf commit 5e97595
Showing 1 changed file with 0 additions and 2 deletions.
2 changes: 0 additions & 2 deletions mlcalcdriver/interfaces/ase_interface.py
Original file line number Diff line number Diff line change
Expand Up @@ -25,7 +25,6 @@ def ase_atoms_to_posinp(atoms):
for at in atoms:
positions.append({at.symbol: at.position})
cell = atoms.get_cell()
print(cell)
if cell.orthorhombic:
if (cell==0.0).all():
new_cell = None
Expand All @@ -35,7 +34,6 @@ def ase_atoms_to_posinp(atoms):
new_cell = [dim[i] for i, dim in enumerate(cell)]
else:
raise NotImplementedError("Non orthorhombic cells are not supported yet.")
print(new_cell)
pos_dict["positions"] = positions
pos_dict["cell"] = new_cell
return Posinp.from_dict(pos_dict)

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