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Update ase.py
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pylammpsmpi/wrapper/ase.py

Lines changed: 1 addition & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -278,8 +278,6 @@ def interactive_structure_setter(
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command=f"mass {id_eam + 1:3d} {1.00:f}",
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)
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positions = _vector_to_lammps(vector=structure.positions, prism=self._prism)
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if positions is None:
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positions = structure.positions.flatten()
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velocities = _vector_to_lammps(
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vector=structure.get_velocities(),
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prism=self._prism,
@@ -478,7 +476,7 @@ def cell_is_skewed(cell, tolerance=1.0e-8):
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def _vector_to_lammps(vector, prism):
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if vector is not None and np.any(vector):
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if vector is not None:
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if not _check_ortho_prism(prism=prism):
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vector = prism.vector_to_lammps(vector)
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return vector.flatten()

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