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tests(regression): update baselines for ethyl-acetate axes-off using correct topology files
1 parent 35b54c7 commit 7e32cc8

1 file changed

Lines changed: 13 additions & 13 deletions

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Lines changed: 13 additions & 13 deletions
Original file line numberDiff line numberDiff line change
@@ -1,10 +1,10 @@
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{
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"args": {
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"top_traj_file": [
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"/home/harry-swift/BioSim/software/CodeEntropy/.testdata/benzaldehyde/molecules.top",
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"/home/harry-swift/BioSim/software/CodeEntropy/.testdata/benzaldehyde/trajectory.crd"
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"/home/harry-swift/BioSim/software/CodeEntropy/.testdata/ethyl-acetate/molecules.top",
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"/home/harry-swift/BioSim/software/CodeEntropy/.testdata/ethyl-acetate/trajectory.crd"
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],
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"force_file": "/home/harry-swift/BioSim/software/CodeEntropy/.testdata/benzaldehyde/forces.frc",
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"force_file": "/home/harry-swift/BioSim/software/CodeEntropy/.testdata/ethyl-acetate/forces.frc",
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"file_format": "MDCRD",
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"kcal_force_units": true,
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"selection_string": "resid 1:10",
@@ -14,7 +14,7 @@
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"bin_width": 30,
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"temperature": 298.0,
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"verbose": false,
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"output_file": "/tmp/pytest-of-harry-swift/pytest-47/test_regression_matches_baseli0/job001/output_file.json",
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"output_file": "/tmp/pytest-of-harry-swift/pytest-1/popen-gw0/test_regression_matches_baseli0/job001/output_file.json",
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"force_partitioning": 0.5,
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"water_entropy": true,
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"grouping": "molecules",
@@ -24,22 +24,22 @@
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},
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"provenance": {
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"python": "3.14.3",
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"platform": "Linux-6.17.0-19-generic-x86_64-with-glibc2.39",
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"platform": "Linux-6.17.0-20-generic-x86_64-with-glibc2.39",
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"codeentropy_version": "2.1.0",
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"git_sha": "be46d826f4ae38e3c6e62a7d5bcddeca85e31590"
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"git_sha": "35b54c7d4ea40dac345db7fe8f6a0285bf6852e8"
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},
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"groups": {
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"0": {
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"components": {
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"united_atom:Transvibrational": 0.08982962903796131,
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"united_atom:Rovibrational": 32.16018134884085,
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"residue:FTmat-Transvibrational": 88.7671666695003,
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"residue:FTmat-Rovibrational": 61.61036267672132,
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"united_atom:Conformational": 0.0,
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"united_atom:Transvibrational": 1.2655393305199973,
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"united_atom:Rovibrational": 68.85184585731292,
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"residue:FTmat-Transvibrational": 77.33844477785695,
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"residue:FTmat-Rovibrational": 56.03921993686319,
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"united_atom:Conformational": 8.140778318198597,
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"residue:Conformational": 0.0,
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"residue:Orientational": 7.791711490122748
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"residue:Orientational": 3.2718547817092687
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},
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"total": 190.41925181422317
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"total": 214.9076830024609
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}
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}
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}

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