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MDAnalysis / mdacli

Command line interface for MDAnalysis
https://mdacli.readthedocs.io/
GNU General Public License v3.0
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Allow list of AtomGroups as parameters #82

Closed PicoCentauri closed 2 years ago

PicoCentauri commented 2 years ago

This PR allows handling analysis modules having lists of AtomGroups as parameters. Also, it simplifies the add_argument logic. Furthermore it uses removes the hardcoded link to MDAnalysis (useful for downstream usage). Also, it renames the save_results function to simply save. This is consistent with a probably class method.

TODO

pep8speaks commented 2 years ago

Hello @PicoCentauri! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

There are currently no PEP 8 issues detected in this Pull Request. Cheers! :beers:

Comment last updated at 2022-01-19 15:04:39 UTC
codecov[bot] commented 2 years ago

Codecov Report

Merging #82 (69569e7) into main (9fb6783) will increase coverage by 1.56%. The diff coverage is 96.29%.

:exclamation: Current head 69569e7 differs from pull request most recent head c767e5a. Consider uploading reports for the commit c767e5a to get more accurate results Impacted file tree graph

@@            Coverage Diff             @@
##             main      #82      +/-   ##
==========================================
+ Coverage   81.31%   82.87%   +1.56%     
==========================================
  Files           8        8              
  Lines         519      543      +24     
  Branches       94      101       +7     
==========================================
+ Hits          422      450      +28     
+ Misses         77       76       -1     
+ Partials       20       17       -3
Impacted Files Coverage Δ
src/mdacli/__main__.py 100.00% <ø> (ø)
src/mdacli/save.py 53.89% <50.00%> (ø)
src/mdacli/cli.py 71.79% <75.00%> (-0.43%) :arrow_down:
src/mdacli/libcli.py 97.47% <100.00%> (+1.99%) :arrow_up:
src/mdacli/utils.py 97.40% <100.00%> (+2.59%) :arrow_up:

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PicoCentauri commented 2 years ago

@joaomcteixeira you know why the windows builds are failing? Seems like an unicode error again...

joaomcteixeira commented 2 years ago

I think the error is not happening anymore, right? Some days ago CI crashed here in github with our setup. happened the same in other projects of mine. After, things were automatically corrected. I imagine the same happened here.