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Don't wrap the scaled coordinates
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Sam's suggestion
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sudarsan-surendralal committed Jul 25, 2020
1 parent 61a2f19 commit 97f9778
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion pyiron/lammps/base.py
Expand Up @@ -219,7 +219,7 @@ def validate_ready_to_run(self):
raise ValueError(
"This job does not contain a valid potential: {}".format(self.job_name)
)
scaled_positions = self.structure.get_scaled_positions()
scaled_positions = self.structure.get_scaled_positions(wrap=False)
# Check if atoms located outside of non periodic box
conditions = [(np.min(scaled_positions[:, i]) < 0.0 or
np.max(scaled_positions[:, i]) > 1.0) and not self.structure.pbc[i] for i in range(3)]
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