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BLD: Fix asv run#5240

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PardhavMaradani wants to merge 2 commits intoMDAnalysis:developfrom
PardhavMaradani:fix-asv-run
Open

BLD: Fix asv run#5240
PardhavMaradani wants to merge 2 commits intoMDAnalysis:developfrom
PardhavMaradani:fix-asv-run

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@PardhavMaradani
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@PardhavMaradani PardhavMaradani commented Feb 21, 2026

Changes made in this Pull Request:

asv benchmark runs are currently failing on develop.

asv.conf.json still references an unsupported Python version, which leads to the following error during asv run:

...
   STDERR -------->
   ERROR: Package 'mdanalysis' requires a different Python: 3.10.19 not in '>=3.11'
...

Fixing this leads to another error:

...
·· Last error: Configuration error: {wheel_file} not available when substituting into command 'in-dir={env_dir} python -m pip install {wheel_file} --force-reinstall' Available: {'project': 'mdanalysis', ...
...

This PR updates the python version to 3.11 and adds an explicit build_command (as seen in other projects like scipy) after which asv runs fine.

(mdanalysis-dev) mdanalysis/benchmarks$ asv run
· Creating environments
· Discovering benchmarks
·· Uninstalling from conda-py3.11-Cython-MDAnalysisTests-mock-numpy-pytest-scipy-six
·· Building 7da5f0ab <develop> for conda-py3.11-Cython-MDAnalysisTests-mock-numpy-pytest-scipy-six......................
·· Installing 7da5f0ab <develop> into conda-py3.11-Cython-MDAnalysisTests-mock-numpy-pytest-scipy-six.....
· Running 87 total benchmarks (1 commits * 1 environments * 87 benchmarks)
[ 0.00%] · For mdanalysis commit 7da5f0ab <develop>:
[ 0.00%] ·· Benchmarking conda-py3.11-Cython-MDAnalysisTests-mock-numpy-pytest-scipy-six
[ 0.57%] ··· Running (GRO.GROReadBench.time_create_GRO_universe--).....^C
[ 3.45%] ·· Interrupted.

LLM / AI generated code disclosure

LLMs or other AI-powered tools (beyond simple IDE use cases) were used in this contribution: no

PR Checklist

  • Issue raised/referenced?
  • Tests updated/added?
  • Documentation updated/added?
  • package/CHANGELOG file updated?
  • Is your name in package/AUTHORS? (If it is not, add it!)
  • LLM/AI disclosure was updated.

Developers Certificate of Origin

I certify that I can submit this code contribution as described in the Developer Certificate of Origin, under the MDAnalysis LICENSE.


📚 Documentation preview 📚: https://mdanalysis--5240.org.readthedocs.build/en/5240/

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codecov bot commented Feb 26, 2026

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 93.82%. Comparing base (900d20b) to head (4d93bb3).

Additional details and impacted files
@@             Coverage Diff             @@
##           develop    #5240      +/-   ##
===========================================
- Coverage    93.83%   93.82%   -0.01%     
===========================================
  Files          180      180              
  Lines        22473    22473              
  Branches      3189     3189              
===========================================
- Hits         21088    21086       -2     
- Misses         923      924       +1     
- Partials       462      463       +1     

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@BradyAJohnston BradyAJohnston left a comment

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Probably good to also get someone more across the benchmarks than me - but this looks good.

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2 participants