We read every piece of feedback, and take your input very seriously.
To see all available qualifiers, see our documentation.
1 parent 358c330 commit fb701beCopy full SHA for fb701be
1 file changed
Modules/Ensemble.py
@@ -423,6 +423,12 @@ def init(self):
423
And initializes the parameters to perform the fourier transform
424
faster at each minimization steps
425
"""
426
+ if self.N != len(self.structures):
427
+ self.N = self.structures
428
+
429
+ # Check if th all_properties is initialized
430
+ if len(self.all_properties) == 0:
431
+ self.all_properties = [None] * self.N
432
433
# Initialize the supercell
434
super_struct, itau = self.dyn_0.structure.generate_supercell(self.supercell, get_itau=True)
0 commit comments