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doneranclJacksonBurns
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remove duplicate lines raising error
I think I added these in accidentally, I got the same error and omitting them fixed it
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arkane/ess/gaussian.py

Lines changed: 0 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -375,12 +375,6 @@ def load_energy(self, zpe_scale_factor=1.):
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elect_energy_source = 'HF'
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except ValueError:
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pass
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elif 'Energy=' in line:
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# for xtb
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e_elect = float(line.split()[1]) * constants.E_h * constants.Na
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elif 'Energy=' in line:
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# for xtb
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e_elect = float(line.split()[1]) * constants.E_h * constants.Na
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# Read the next line in the file
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line = f.readline()
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