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do not allow melting when lattice is fixed
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srmnitc committed Jun 24, 2024
1 parent 38600be commit 659501c
Showing 1 changed file with 5 additions and 1 deletion.
6 changes: 5 additions & 1 deletion calphy/liquid.py
Original file line number Diff line number Diff line change
Expand Up @@ -56,7 +56,11 @@ def __init__(self, calculation=None, simfolder=None, log_to_screen=False):

def melt_structure(self, lmp):
"""
"""
"""
if self.calc._fix_lattice and self.calc.melting_cycle:
raise ValueError("Cannot fix lattice and melt structure (set to False) at the same time")


melted = False

#this is the multiplier for thigh to try melting routines
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