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make step_size for CubicSupercellTransformation.apply_transformation …
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…more coarse (#3986)
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QuantumChemist authored Aug 9, 2024
1 parent 45b9fac commit 123abac
Showing 1 changed file with 4 additions and 0 deletions.
4 changes: 4 additions & 0 deletions src/pymatgen/transformations/advanced_transformations.py
Original file line number Diff line number Diff line change
Expand Up @@ -1505,6 +1505,10 @@ def apply_transformation(self, structure: Structure) -> Structure:
# boolean for if a sufficiently large supercell has been created
sc_not_found = True

if not self.force_90_degrees:
# prevent a too long search for the supercell
self.step_size *= 5

# target_threshold is used as the desired cubic side lengths
target_sc_size = self.min_length
while sc_not_found:
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