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Test on smaller pdb for guesser to reduce test duration #4893

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merged 2 commits into from
Jan 31, 2025

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yuxuanzhuang
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@yuxuanzhuang yuxuanzhuang commented Jan 14, 2025

Fixes #4842

Changes made in this Pull Request:

  • use a trimmed version of PDB_small for guesser tests.

Reduce from

============================= slowest 50 durations =============================
93.06s call MDAnalysisTests/guesser/test_base.py::TestBaseGuesser::test_guessing_angles_respects_bond_kwargs
40.04s call MDAnalysisTests/analysis/test_base.py::test_AnalysisFromFunction[client_AnalysisFromFunction1-20-50-2-15]
39.70s call MDAnalysisTests/analysis/test_base.py::test_AnalysisFromFunction[client_AnalysisFromFunction1-20-50-None-30]
39.64s call MDAnalysisTests/analysis/test_base.py::test_AnalysisFromFunction[client_AnalysisFromFunction1-None-50-2-25]
38.50s call MDAnalysisTests/analysis/test_base.py::test_AnalysisFromFunction[client_AnalysisFromFunction1-None-None-2-49]
30.85s call MDAnalysisTests/analysis/test_rms.py::TestRMSD::test_rmsd_atomgroup_selections[client_RMSD1]
30.65s call MDAnalysisTests/analysis/test_rms.py::TestRMSD::test_weights_mass_is_mass_weighted[client_RMSD1]
28.09s call MDAnalysisTests/guesser/test_base.py::TestBaseGuesser::test_guess_topology_objects_out_of_order_guess
26.96s call MDAnalysisTests/analysis/test_contacts.py::TestContacts::test_contacts_selections[client_Contacts1]
26.27s call MDAnalysisTests/guesser/test_base.py::TestBaseGuesser::test_guess_topology_objects_out_of_order_init
23.74s setup MDAnalysisTests/analysis/test_bat.py::TestBAT::test_bat_IO[client_BAT1]

to

============================= slowest 50 durations =============================
39.72s call MDAnalysisTests/analysis/test_base.py::test_AnalysisFromFunction[client_AnalysisFromFunction1-20-50-2-15]
39.54s call MDAnalysisTests/analysis/test_base.py::test_AnalysisFromFunction[client_AnalysisFromFunction1-20-50-None-30]
39.50s call MDAnalysisTests/analysis/test_base.py::test_AnalysisFromFunction[client_AnalysisFromFunction1-None-50-2-25]
39.38s call MDAnalysisTests/analysis/test_base.py::test_AnalysisFromFunction[client_AnalysisFromFunction1-None-None-2-49]
29.26s call MDAnalysisTests/analysis/test_rms.py::TestRMSD::test_rmsd_atomgroup_selections[client_RMSD1]
29.25s call MDAnalysisTests/analysis/test_rms.py::TestRMSD::test_weights_mass_is_mass_weighted[client_RMSD1]
26.90s call MDAnalysisTests/analysis/test_contacts.py::TestContacts::test_contacts_selections[client_Contacts1]
23.60s setup MDAnalysisTests/analysis/test_bat.py::TestBAT::test_bat_IO[client_BAT1]
19.68s call MDAnalysisTests/guesser/test_default_guesser.py::test_aromaticity
17.90s call MDAnalysisTests/analysis/test_rms.py::TestRMSD::test_ref_mobile_mass_mismapped[client_RMSD1]
17.79s call MDAnalysisTests/coordinates/test_pdb.py::test_conect_bonds_all

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codecov bot commented Jan 14, 2025

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 93.63%. Comparing base (d222720) to head (202e137).
Report is 1 commits behind head on develop.

Additional details and impacted files
@@             Coverage Diff             @@
##           develop    #4893      +/-   ##
===========================================
- Coverage    93.65%   93.63%   -0.03%     
===========================================
  Files          177      189      +12     
  Lines        21795    22861    +1066     
  Branches      3067     3067              
===========================================
+ Hits         20413    21406     +993     
- Misses         931     1004      +73     
  Partials       451      451              

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@RMeli RMeli left a comment

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black is unhappy, but otherwise LGTM

@yuxuanzhuang
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@orbeckst This one should be a quick review and merge :)

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@tylerjereddy tylerjereddy left a comment

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There is already a core dev approval and it looks good to me as well.

The only CI failure is unrelated, so in it goes, thanks.

@tylerjereddy tylerjereddy merged commit f2efb8c into MDAnalysis:develop Jan 31, 2025
23 of 24 checks passed
@yuxuanzhuang
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Thanks!

@orbeckst
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Thanks @yuxuanzhuang and @tylerjereddy !

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[CI] tests related to guessers are slow
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