pyMBE-dev / pyMBE

pyMBE provides tools to facilitate building up molecules with complex architectures in the Molecular Dynamics software ESPResSo. For an up-to-date API documention please check our website:
https://pymbe-dev.github.io/pyMBE/pyMBE.html
GNU General Public License v3.0
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analysis tests #62

Closed kosovan closed 4 months ago

kosovan commented 4 months ago

Provides unit tests for:

Deprecates:

Coverage in analysis.py: 100%; Increases the total coverage of the module to 83%

kosovan commented 4 months ago

@pm-blanco Are these analysis functions actually used by pyMBE? Maybe we should consider removing or at least updating some of them?

pm-blanco commented 4 months ago

@kosovan block_analyze and functions called therein are currently called by the sample scripts samples/branched_polyampholyte.py, samples/peptide_mixture_grxmc_ideal.py, samples/peptide.py and also by the script that we use to reproduce the data of our manuscript , samples/Beyer2024/create_paper_data.py , via analysis.analyze_time_series(). I am not sure if all functions in lib.analysis are actually called within pyMBE, it would definitively be worth checking if we can clean-up some. Updating them to their current counterpart in our private repository is a good idea, would you take care of that?

pm-blanco commented 4 months ago

@kosovan I took the liberty to finish this PR. I cleaned up lib/analysis.py of all the functions that are not used within pyMBE and I updated the functions to work following our current standards. I have also provided unit tests for all the functions in the library, which cover the 100% of the code.

pm-blanco commented 4 months ago

@paobtorres this PR is now ready for review