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fix the bug in update offset
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pyxtal/optimize/base.py

Lines changed: 5 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -529,11 +529,12 @@ def export_references(self, xtals, engs, N_min=50, dE=2.5, FMSE=2.5):
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print(f"Add {len(_ref_dics)} references in {t1:.2f} min")
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# Adjust the offset if the current one is 0
532-
offset = self.paramters.params_init[-1]
532+
offset = self.parameters.params_init[-1]
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if abs(offset) < 1e-3:
534-
_, params_opt = self.parameters.optimize_offset(ref_dics)
535-
print(f"Updating the offset values {params_opt[-1]}")
536-
self.parameters.update_ff_parameters(params_opt)
534+
_, params = self.parameters.optimize_offset(ref_dics)
535+
#print(f"Updating the offset in {os.getcwd()} / {self.ff_parameters}")
536+
self.parameters.update_ff_parameters(params)
537+
self.parameters.export_parameters(self.ff_parameters.split('/')[-1])
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# Export FF performances
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gen_prefix = self.get_label(gen, 'gen_')

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