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Update the apply_symmetry function in calculator
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chazeon committed Apr 14, 2021
1 parent 8e05892 commit bd8d8e0
Showing 1 changed file with 3 additions and 2 deletions.
5 changes: 3 additions & 2 deletions cij/core/calculator.py
Original file line number Diff line number Diff line change
Expand Up @@ -68,12 +68,13 @@ def _load(self, config_fname: str):

def _apply_elastic_constants_symmetry(self):

system = self.config["elast"]["settings"]["symmetry"].get("system", None)
symmetry = self.config["elast"]["settings"]["symmetry"]
system = symmetry.get("system", None)

if system == None or system == "triclinic":
logger.warning(f"Symmetry constraints check not performed! Make sure to fill in all non-zero terms for correct VRH averages!")
else:
apply_symetry_on_elast_data(self.elast_data, system)
apply_symetry_on_elast_data(self.elast_data, symmetry)

def _interpolate_modes(self):
interp_freq, gamma_i, vdr_dv = interpolate_modes(
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