From 2353ddb51b75bb9149b08a04ac71d91e509864bf Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Tue, 19 May 2020 17:43:25 -0400 Subject: [PATCH 1/3] Update statmech test New atom enthalpies lead to new conformer energy of H2O2 test species (difference of 0.02 kcal/mol). --- arkane/statmechTest.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/arkane/statmechTest.py b/arkane/statmechTest.py index 35daffcc1c..4425d7fa0e 100644 --- a/arkane/statmechTest.py +++ b/arkane/statmechTest.py @@ -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): From 2045144f047bec61f81f73c15d671720580ae6d4 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Tue, 19 May 2020 19:48:52 -0400 Subject: [PATCH 2/3] Update output test --- arkane/outputTest.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/arkane/outputTest.py b/arkane/outputTest.py index 34dfb95e44..1b012e2a52 100644 --- a/arkane/outputTest.py +++ b/arkane/outputTest.py @@ -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) From ada3bd8707e038f30229a66625f1e90e73ef8dd8 Mon Sep 17 00:00:00 2001 From: Mark Payne Date: Mon, 18 Oct 2021 13:36:55 -0400 Subject: [PATCH 3/3] Temp: Use RMG-database branch for testing --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 78a48b51ca..b6d828df13 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -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' }}