diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 71cdc6f287e..7b5a39c1623 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -167,7 +167,7 @@ jobs: id: regression-execution timeout-minutes: 60 run: | - for regr_test in aromatics liquid_oxidation nitrogen oxidation sulfur superminimal RMS_constantVIdealGasReactor_superminimal RMS_CSTR_liquid_oxidation RMS_liquidSurface_ch4o2cat fragment RMS_constantVIdealGasReactor_fragment minimal_surface; + for regr_test in aromatics liquid_oxidation nitrogen oxidation sulfur superminimal RMS_constantVIdealGasReactor_superminimal RMS_CSTR_liquid_oxidation RMS_liquidSurface_ch4o2cat fragment RMS_constantVIdealGasReactor_fragment; do if python-jl rmg.py test/regression/"$regr_test"/input.py; then echo "$regr_test" "Executed Successfully" @@ -230,7 +230,7 @@ jobs: # the stable regression results run-id: ${{ env.CI_RUN_ID }} repository: ReactionMechanismGenerator/RMG-Py - github-token: ${{ secrets.GH_PAT }} + github-token: ${{ secrets.GITHUB_TOKEN }} name: stable_regression_results path: stable_regression_results @@ -243,7 +243,7 @@ jobs: run: | exec 2> >(tee -a regression.stderr >&2) 1> >(tee -a regression.stdout) mkdir -p "test/regression-diff" - for regr_test in aromatics liquid_oxidation nitrogen oxidation sulfur superminimal RMS_constantVIdealGasReactor_superminimal RMS_CSTR_liquid_oxidation fragment RMS_constantVIdealGasReactor_fragment minimal_surface; + for regr_test in aromatics liquid_oxidation nitrogen oxidation sulfur superminimal RMS_constantVIdealGasReactor_superminimal RMS_CSTR_liquid_oxidation fragment RMS_constantVIdealGasReactor_fragment; do echo "" echo "### Regression test $regr_test:" diff --git a/arkane/ess/gaussian.py b/arkane/ess/gaussian.py index 2e84d6f2310..156823b987a 100644 --- a/arkane/ess/gaussian.py +++ b/arkane/ess/gaussian.py @@ -35,7 +35,7 @@ import logging import math import os.path - +import re import numpy as np import rmgpy.constants as constants @@ -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 @@ -351,7 +350,6 @@ 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),