`MDAnalysis.analysis.hole2`: Implement parallelization or mark as unparallelizable - Githubissues

MDAnalysis / mdahole2

An MDAKit implementing a Python interface for the HOLE program.

https://www.mdanalysis.org/mdahole2/

GNU General Public License v3.0

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`MDAnalysis.analysis.hole2`: Implement parallelization or mark as unparallelizable #60

Open marinegor opened 3 months ago

marinegor commented 3 months ago

Given a newly implemented parallelization (https://docs.mdanalysis.org/dev/documentation_pages/analysis/parallelization.html), implement it for all classes in analysis.hole2 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.hole2 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_hole2.py, and modify the way run() method is called

IAlibay commented 3 months ago

Transferring - hole2 development is not done within the core library anymore.