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Addition of pytest case for not None values for frames and start/stop/step #4769

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Addition of pytest case for not None values for frames and start/stop/step #4769

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df3c376
Update test_base.py
talagayev Oct 27, 2024
664ac4e
Update CHANGELOG
talagayev Oct 27, 2024
91eef3e
Update test_base.py
talagayev Oct 27, 2024
24a65d6
Update test_base.py
talagayev Oct 27, 2024
29d4da9
Update CHANGELOG
talagayev Oct 28, 2024
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1 change: 1 addition & 0 deletions package/CHANGELOG
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Original file line number Diff line number Diff line change
Expand Up @@ -82,6 +82,7 @@ Enhancements
(Issue #4673)
* enables parallelization for analysis.dssp.dssp.DSSP (Issue #4674)
* Enables parallelization for analysis.hydrogenbonds.hbond_analysis.HydrogenBondAnalysis (Issue #4664)
* Added pytest case to cover Raise errors cases frames and step/stop/step are present (Issue #4648)
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* Improve error message for `AtomGroup.unwrap()` when bonds are not present.(Issue #4436, PR #4642)
* Add `analysis.DSSP` module for protein secondary structure assignment, based on [pydssp](https://github.com/ShintaroMinami/PyDSSP)
* Added a tqdm progress bar for `MDAnalysis.analysis.pca.PCA.transform()`
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14 changes: 14 additions & 0 deletions testsuite/MDAnalysisTests/analysis/test_base.py
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Expand Up @@ -121,6 +121,20 @@ def test_incompatible_n_workers(u):
with pytest.raises(ValueError):
FrameAnalysis(u).run(backend=backend, n_workers=3)


def test_frame_values_incompatability(u):
start, stop, step = 0, 4, 1
frames = [1, 2, 3, 4]

with pytest.raises(ValueError,
match="start/stop/step cannot be combined with frames"):
FrameAnalysis(u.trajectory).run(
frames=frames,
start=start,
stop=stop,
step=step
)

@pytest.mark.parametrize('run_class,backend,n_workers', [
(Parallelizable, 'not-existing-backend', 2),
(Parallelizable, 'not-existing-backend', None),
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