MDAnalysis / mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.
https://mdanalysis.org
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Revert old guessers and tables removal #4752

Closed IAlibay closed 3 weeks ago

IAlibay commented 1 month ago

Fixes #4751 #4753

TODO:

PR Checklist

Developers certificate of origin


📚 Documentation preview 📚: https://mdanalysis--4752.org.readthedocs.build/en/4752/

pep8speaks commented 1 month ago

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

Line 28:80: E501 line too long (83 > 79 characters) Line 29:58: W291 trailing whitespace Line 43:80: E501 line too long (80 > 79 characters) Line 101:80: E501 line too long (115 > 79 characters) Line 136:80: E501 line too long (89 > 79 characters) Line 141:80: E501 line too long (81 > 79 characters) Line 162:80: E501 line too long (108 > 79 characters) Line 177:80: E501 line too long (84 > 79 characters) Line 197:31: E261 at least two spaces before inline comment Line 200:1: E302 expected 2 blank lines, found 1 Line 226:52: E261 at least two spaces before inline comment Line 226:53: E262 inline comment should start with '# ' Line 330:38: E713 test for membership should be 'not in' Line 453:16: E713 test for membership should be 'not in'

Line 100:1: W293 blank line contains whitespace Line 110:21: W291 trailing whitespace Line 156:1: E302 expected 2 blank lines, found 1 Line 158:80: E501 line too long (85 > 79 characters) Line 164:1: E302 expected 2 blank lines, found 1 Line 171:1: E302 expected 2 blank lines, found 1

Line 35:1: W391 blank line at end of file

Comment last updated at 2024-10-25 19:30:05 UTC
codecov[bot] commented 1 month ago

Codecov Report

Attention: Patch coverage is 84.32836% with 21 lines in your changes missing coverage. Please review.

Project coverage is 93.57%. Comparing base (d2729f7) to head (878aa5c). Report is 3 commits behind head on develop.

Files with missing lines Patch % Lines
package/MDAnalysis/topology/guessers.py 83.84% 18 Missing and 3 partials :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## develop #4752 +/- ## =========================================== - Coverage 93.65% 93.57% -0.08% =========================================== Files 175 189 +14 Lines 21565 22774 +1209 Branches 3023 3052 +29 =========================================== + Hits 20196 21311 +1115 - Misses 925 1016 +91 - Partials 444 447 +3 ```

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orbeckst commented 4 weeks ago

@IAlibay I'll assign the PR to you so you can merge when you need to.

IAlibay commented 4 weeks ago

@yuxuanzhuang I've addressed your review comments so I'll go ahead and dismiss it so we can more rapidly merge things ahead of the release.