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MDAnalysis.analysis.align Implement parallelization or mark as unparallelizable #4659

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marinegor opened this issue Aug 17, 2024 · 0 comments · May be fixed by #4738
Open

MDAnalysis.analysis.align Implement parallelization or mark as unparallelizable #4659

marinegor opened this issue Aug 17, 2024 · 0 comments · May be fixed by #4738

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

You need to add:

  • appropriate implementation of result aggregation for AnalysisBase subclasses in analysis.align module
  • a boilerplate fixture(s) to testsuite/analysis/conftest.py, analogous with existing ones
  • a client_<classname> fixtures to all tests using <classname> in testsuite/MDAnalysisTests/analysis/test_align.py, and modify the way run() method is called
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