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Change method for loading energies from Gaussian log files to regex search to avoid errors #2595

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Merged
JacksonBurns merged 5 commits into from
Jun 9, 2024
Merged

Change method for loading energies from Gaussian log files to regex search to avoid errors #2595

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6cba2b7
squash
donerancl Jan 31, 2024
34e3d5d
remove duplicate lines raising error
donerancl Feb 5, 2024
a597078
Apply suggestions from code review
JacksonBurns Jun 7, 2024
25e04b5
pass the token through with the correct variable name
JacksonBurns Jun 9, 2024
4889ca0
temporarily remove `minimal_surface` regression test
JacksonBurns Jun 9, 2024
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7 changes: 3 additions & 4 deletions arkane/ess/gaussian.py
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Original file line number Diff line number Diff line change
Expand Up @@ -35,7 +35,7 @@
import logging
import math
import os.path

import re
import numpy as np

import rmgpy.constants as constants
Expand Down Expand Up @@ -309,9 +309,8 @@ def load_energy(self, zpe_scale_factor=1.):
with open(self.path, 'r') as f:
line = f.readline()
while line != '':

if 'SCF Done:' in line:
e_elect = float(line.split()[4]) * constants.E_h * constants.Na
e_elect = float(re.findall(r"SCF Done: E\(.+\) \=\s+[^\s]+",line)[0].split()[-1])* constants.E_h * constants.Na
elect_energy_source = 'SCF'
elif ' E2(' in line and ' E(' in line:
e_elect = float(line.split()[-1].replace('D', 'E')) * constants.E_h * constants.Na
Expand Down Expand Up @@ -351,7 +350,7 @@ def load_energy(self, zpe_scale_factor=1.):
# G4MP2 calculation without opt and freq calculation
# Keyword in Gaussian G4MP2(SP), No zero-point or thermal energies are included.
e_elect = float(line.split()[2]) * constants.E_h * constants.Na

# Read the ZPE from the "E(ZPE)=" line, as this is the scaled version.
# Gaussian defines the following as
# E (0 K) = Elec + E(ZPE),
Expand Down