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Update atom enthalpies #1955

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Update atom enthalpies #1955

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2353ddb
Update statmech test
May 19, 2020
2045144
Update output test
May 19, 2020
ada3bd8
Temp: Use RMG-database branch for testing
amarkpayne Oct 18, 2021
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2 changes: 1 addition & 1 deletion .github/workflows/CI.yml
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Expand Up @@ -62,7 +62,7 @@ jobs:
env:
# if running on RMG-Py but requiring changes on an un-merged branch of RMG-database, replace
# main with the name of the branch
RMG_DATABASE_BRANCH: main
RMG_DATABASE_BRANCH: update_atom_enthalpies

# This is true only if this is a reference case for the regression testing:
REFERENCE_JOB: ${{ github.ref == 'refs/heads/main' && matrix.os =='ubuntu-latest' && github.repository == 'ReactionMechanismGenerator/RMG-Py' }}
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2 changes: 1 addition & 1 deletion arkane/outputTest.py
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Expand Up @@ -63,7 +63,7 @@ def test_prettify(self):
with open(os.path.join(benzyl_path, 'output.py'), 'r') as f:
lines = f.readlines()
self.assertIn('conformer(\n', lines)
self.assertIn(" E0 = (193.749, 'kJ/mol'),\n", lines)
self.assertIn(" E0 = (195.161, 'kJ/mol'),\n", lines)
self.assertIn('thermo(\n', lines)
self.assertIn(" Cp0 = (33.2579, 'J/(mol*K)'),\n", lines)

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2 changes: 1 addition & 1 deletion arkane/statmechTest.py
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Expand Up @@ -191,7 +191,7 @@ def test_specifying_absolute_file_paths(self):
statmech_job = StatMechJob(species=h2o2, path=h2o2_path)
statmech_job.level_of_theory = LevelOfTheory('b3lyp', '6-311+g(3df,2p)')
statmech_job.load(pdep=False, plot=False)
self.assertAlmostEqual(h2o2.conformer.E0.value_si, -146031.49933673252)
self.assertAlmostEqual(h2o2.conformer.E0.value_si, -145935.26733679877)
os.remove(h2o2_path)

def test_hinder_rotor_from_1d_array(self):
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