BLD: Fix asv run

[PardhavMaradani]

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.

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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!)
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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/

[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 93.83%. Comparing base (900d20b) to head (cba608b).
⚠️ Report is 2 commits behind head on develop.

Additional details and impacted files

@@             Coverage Diff             @@
##           develop    #5240      +/-   ##
===========================================
- Coverage    93.83%   93.83%   -0.01%     
===========================================
  Files          180      180              
  Lines        22473    22476       +3     
  Branches      3189     3191       +2     
===========================================
+ Hits         21088    21090       +2     
  Misses         923      923              
- Partials       462      463       +1     

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[BradyAJohnston]

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

[orbeckst]

Thanks. Sorry, I have not been good about updating the asv conf here, given that I really only ever interact with the one in https://github.com/MDAnalysis/benchmarks/tree/master/config , specifically the one for the production machine asv_c3potato.conf.json.

If ASV works for you with these minimal changes then I am happy to merge.

[PardhavMaradani]

I didn't know that a separate repo existed for benchmarks. I came across ASV from this comment of PR #5226 and was trying it on develop based on this README.rst there. I think it is still very useful to have this working in develop so benchmarks can be added and tested along with the corresponding code changes. I made some minor changes to simplify the matrix (to match what is in the benchmarks repo as a lot of them seemed unnecessary). Thanks