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Introduce scenario-based regression testing framework with expanded configuration coverage #305

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Merged
harryswift01 merged 41 commits into from
Apr 1, 2026
Merged

Introduce scenario-based regression testing framework with expanded configuration coverage #305

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a2177f5
tests(regression): consolidate config folders to pure system folder s…
harryswift01 Mar 27, 2026
50dfaae
tests(regression): replace hardcoded system list with auto-discovered…
harryswift01 Mar 27, 2026
a6944c0
tests(regression): use correct file path location for config file
harryswift01 Mar 27, 2026
c625c63
tests(regression): remove current baseline configurations to reduce f…
harryswift01 Mar 27, 2026
a6379e3
tests(regression): support baseline generation and missing baseline h…
harryswift01 Mar 27, 2026
ebd2973
tests(regression): add additioanl test cases for regression tests
harryswift01 Mar 27, 2026
2a4383f
tests(regression): include all config files
harryswift01 Mar 27, 2026
9d999b5
tests(regression): ensure all functions have google style docstrings
harryswift01 Mar 27, 2026
50ce325
chore(pre-commit): ensure pre-commit is applied
harryswift01 Mar 27, 2026
a82e254
tests(unit): update config paths within unit tests from regression up…
harryswift01 Mar 27, 2026
06853f4
tests(regression): use correct file name for dna examples
harryswift01 Mar 27, 2026
c9c7e05
tests(regression): add dna regression test into the baselines
harryswift01 Mar 27, 2026
9667ae3
tests(regression): update `benzaldehyde/selection_subset.yaml` to inc…
harryswift01 Mar 30, 2026
fd43daa
tests(regression): update `benzene/selection_subset.yaml` to include …
harryswift01 Mar 30, 2026
ca40b4e
tests(regression): update "cyclohexane/selection_subset.yaml` to incl…
harryswift01 Mar 30, 2026
0b25cfb
tests(regression): add additional test configurations for DNA example
harryswift01 Mar 30, 2026
91c393d
tests(regression): update `ethyl-acetate/selection_subset.yaml` to in…
harryswift01 Mar 30, 2026
0c61c98
tests(regression): add temperature perameter in `methane/axes_off.yam…
harryswift01 Mar 30, 2026
e40ea6f
tests(regression): update `methane/selection_subset.yaml` to include …
harryswift01 Mar 30, 2026
4bbae02
tests(regression): update `methanol/selection_subset.yaml` to include…
harryswift01 Mar 30, 2026
365a64f
tests(regression): update `octonol/selection_subset.yaml` to include …
harryswift01 Mar 30, 2026
5e93bb2
tests(regression): update `water/selection_subset.yaml` to include co…
harryswift01 Mar 30, 2026
dd91317
tests(regression): add configuration file for no waterEntropy within …
harryswift01 Mar 30, 2026
a288688
tests(regression): add grouping by each as a confiuration file for ea…
harryswift01 Mar 30, 2026
2cafee0
tests(regression): add `combined_forcetorque` configuration file for …
harryswift01 Mar 30, 2026
9fd07bf
chore(gitignore): update path to regression baseline output files
harryswift01 Mar 30, 2026
87a97b1
tests(regression): add all DNA regression baseline results
harryswift01 Mar 30, 2026
02e49c8
tests(regression): ensure `kcal_force_units` is enabled on all liquids
harryswift01 Mar 30, 2026
be46d82
tests(regression): fix file path for `configs/benzene/rad.yaml`
harryswift01 Mar 30, 2026
2ad971f
tests(regression): update `regression.cases.py` to allow fast and slo…
harryswift01 Mar 31, 2026
01c1f88
tests(regression): update regression testing config files
harryswift01 Mar 31, 2026
4d39e9a
ci(workflows): update `weekly-regression.yaml` workflow to run regres…
harryswift01 Mar 31, 2026
40e8a36
tests(regression): update all regression baseline results
harryswift01 Mar 31, 2026
537fefb
tests(regression): update `regression/configs/benzene/grouping_each.y…
harryswift01 Apr 1, 2026
954cd3b
tests(regression): speed up PR regression tests with fast-only select…
harryswift01 Apr 1, 2026
42f2fc6
ci: parallelise pytest execution and optimise regression workflows
harryswift01 Apr 1, 2026
e91dac1
ci: move configuration to pyproject.toml and remove pytest.ini
harryswift01 Apr 1, 2026
489bd66
tests: update `project.toml` to use parallel flag correctly
harryswift01 Apr 1, 2026
07d4016
docs: udpdate `developer_guide.rst` to use correct pytest flags
harryswift01 Apr 1, 2026
054b3fc
ci: parallelize regression tests per system using dynamic matrix
harryswift01 Apr 1, 2026
54884c6
fix(regression): correctly extract system name from pytest parametriz…
harryswift01 Apr 1, 2026
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45 changes: 0 additions & 45 deletions tests/regression/baselines/benzaldehyde.json
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45 changes: 0 additions & 45 deletions tests/regression/baselines/benzaldehyde_rad.json
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45 changes: 0 additions & 45 deletions tests/regression/baselines/benzene.json
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45 changes: 0 additions & 45 deletions tests/regression/baselines/benzene_rad.json
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45 changes: 0 additions & 45 deletions tests/regression/baselines/cyclohexane.json
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45 changes: 0 additions & 45 deletions tests/regression/baselines/cylcohexane_rad.json
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61 changes: 0 additions & 61 deletions tests/regression/baselines/dna.json
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45 changes: 0 additions & 45 deletions tests/regression/baselines/ethyl-acetate.json
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