|
1 | 1 | { |
2 | 2 | "args": { |
3 | 3 | "top_traj_file": [ |
4 | | - "/home/harry-swift/BioSim/software/CodeEntropy/.testdata/benzaldehyde/molecules.top", |
5 | | - "/home/harry-swift/BioSim/software/CodeEntropy/.testdata/benzaldehyde/trajectory.crd" |
| 4 | + "/home/harry-swift/BioSim/software/CodeEntropy/.testdata/ethyl-acetate/molecules.top", |
| 5 | + "/home/harry-swift/BioSim/software/CodeEntropy/.testdata/ethyl-acetate/trajectory.crd" |
6 | 6 | ], |
7 | | - "force_file": "/home/harry-swift/BioSim/software/CodeEntropy/.testdata/benzaldehyde/forces.frc", |
| 7 | + "force_file": "/home/harry-swift/BioSim/software/CodeEntropy/.testdata/ethyl-acetate/forces.frc", |
8 | 8 | "file_format": "MDCRD", |
9 | 9 | "kcal_force_units": true, |
10 | 10 | "selection_string": "resid 1:10", |
|
14 | 14 | "bin_width": 30, |
15 | 15 | "temperature": 298.0, |
16 | 16 | "verbose": false, |
17 | | - "output_file": "/tmp/pytest-of-harry-swift/pytest-47/test_regression_matches_baseli0/job001/output_file.json", |
| 17 | + "output_file": "/tmp/pytest-of-harry-swift/pytest-1/popen-gw0/test_regression_matches_baseli0/job001/output_file.json", |
18 | 18 | "force_partitioning": 0.5, |
19 | 19 | "water_entropy": true, |
20 | 20 | "grouping": "molecules", |
|
24 | 24 | }, |
25 | 25 | "provenance": { |
26 | 26 | "python": "3.14.3", |
27 | | - "platform": "Linux-6.17.0-19-generic-x86_64-with-glibc2.39", |
| 27 | + "platform": "Linux-6.17.0-20-generic-x86_64-with-glibc2.39", |
28 | 28 | "codeentropy_version": "2.1.0", |
29 | | - "git_sha": "be46d826f4ae38e3c6e62a7d5bcddeca85e31590" |
| 29 | + "git_sha": "35b54c7d4ea40dac345db7fe8f6a0285bf6852e8" |
30 | 30 | }, |
31 | 31 | "groups": { |
32 | 32 | "0": { |
33 | 33 | "components": { |
34 | | - "united_atom:Transvibrational": 0.08982962903796131, |
35 | | - "united_atom:Rovibrational": 32.16018134884085, |
36 | | - "residue:FTmat-Transvibrational": 88.7671666695003, |
37 | | - "residue:FTmat-Rovibrational": 61.61036267672132, |
38 | | - "united_atom:Conformational": 0.0, |
| 34 | + "united_atom:Transvibrational": 1.2655393305199973, |
| 35 | + "united_atom:Rovibrational": 68.85184585731292, |
| 36 | + "residue:FTmat-Transvibrational": 77.33844477785695, |
| 37 | + "residue:FTmat-Rovibrational": 56.03921993686319, |
| 38 | + "united_atom:Conformational": 8.140778318198597, |
39 | 39 | "residue:Conformational": 0.0, |
40 | | - "residue:Orientational": 7.791711490122748 |
| 40 | + "residue:Orientational": 3.2718547817092687 |
41 | 41 | }, |
42 | | - "total": 190.41925181422317 |
| 42 | + "total": 214.9076830024609 |
43 | 43 | } |
44 | 44 | } |
45 | 45 | } |
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