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`MDAnalysis.analysis.hydrogenbonds.hbond_autocorrel`: Implement parallelization or mark as unparallelizable

Open marinegor opened this issue 1 year ago • 1 comments

Given a newly implemented parallelization (https://docs.mdanalysis.org/dev/documentation_pages/analysis/parallelization.html), implement it for all classes in analysis.hydrogenbonds.hbond_autocorrel module. You may use analysis.RMSD in develop as a reference.

You need to add:

  • appropriate implementation of result aggregation for AnalysisBase subclasses in analysis.hydrogenbonds.hbond_autocorrel module (or explicitly limit available backends if the classes aren't parallelizable)
  • a boilerplate fixture(s) to testsuite/analysis/conftest.py, analogous with existing ones
  • a client_... fixtures to all tests using in testsuite/MDAnalysisTests/analysis/test_hydrogenbondautocorrel.py, and modify the way run() method is called

marinegor avatar Aug 20 '24 20:08 marinegor

Also, please make sure you're not confusing the module with MDAnalysis.analysis.hbonds.hbond_autocorrel, which is deprecated.

marinegor avatar Aug 20 '24 20:08 marinegor

Im working on this issue!

Dreamstick9 avatar Jan 01 '26 10:01 Dreamstick9