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fixes run's single method #85

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merged 6 commits into from
Jul 17, 2020
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IAlibay
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@IAlibay IAlibay commented Jul 16, 2020

Fixes #82

Changes:

  • input arguments now reflects the changes made to read_molecule_file in Allows for file-like objects to be passed to read_molecule_file #84
  • Writing of pKa file is now optional (default behaviour has been kept). This will be particularly useful downstream where we would just want to have access to the MoleculeContainer object.
  • new test_run file specific for testing run.

Notes:

  • Tests in test_run overlap a lot with test_streamio, strictly speaking I could probably ditch part of test_streamio as it's implicitly tested. However in some ways it might be good to have the two run in parallel to make sure that some change in run.single isn't introducing new behaviour. Either way would work, but it might not be that big a deal with the tests running as fast as they currently do?

To do:

  • Add in a test for the logger warning.

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codecov bot commented Jul 16, 2020

Codecov Report

Merging #85 into master will increase coverage by 1.89%.
The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #85      +/-   ##
==========================================
+ Coverage   70.41%   72.30%   +1.89%     
==========================================
  Files          25       25              
  Lines        4140     4127      -13     
==========================================
+ Hits         2915     2984      +69     
+ Misses       1225     1143      -82     
Impacted Files Coverage Δ
propka/input.py 62.65% <ø> (-0.23%) ⬇️
propka/run.py 68.57% <100.00%> (+68.57%) ⬆️
propka/ligand_pka_values.py 20.28% <0.00%> (-2.25%) ⬇️
propka/coupled_groups.py 75.48% <0.00%> (-0.47%) ⬇️
propka/vector_algebra.py 58.15% <0.00%> (-0.45%) ⬇️
propka/bonds.py 60.48% <0.00%> (-0.32%) ⬇️
propka/version.py 63.15% <0.00%> (-0.28%) ⬇️
propka/protonate.py 88.42% <0.00%> (-0.18%) ⬇️
propka/conformation_container.py 83.40% <0.00%> (-0.15%) ⬇️
propka/group.py 76.38% <0.00%> (+1.71%) ⬆️
... and 5 more

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Looking really good, minor things

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Also, awesome test coverage... isn't it nice when one commit increases overall coverage by 2%!

@orbeckst orbeckst self-assigned this Jul 17, 2020
@orbeckst orbeckst merged commit 7563a70 into jensengroup:master Jul 17, 2020
@IAlibay IAlibay deleted the fix-run-single branch July 17, 2020 19:52
orbeckst added a commit to Becksteinlab/propka that referenced this pull request Jul 18, 2020
- docs use versioneer-based propka.__version__
- also added @IAlibay to authors (forgotten in previous
  PRs jensengroup#84 and jensengroup#85)
- generate a sitemap (add sphinx_sitemap to requirements.txt)
orbeckst added a commit that referenced this pull request Jul 18, 2020
- fix #87
- user versioneer for version management
   - use tag "vMAJOR.MINOR.PATCH" to indicate release number
   - exclude generated files from coverage;
      also exclude tests from coverage reporting;
      allow use of "# pragma: no cover" to exclude lines of code
      from coverage
   - configure coverage with entries in setup.cfg (removed
      commandline config from workflows/python-package.yml)
- related doc updates
   - make docs automatically use current version
      (docs use versioneer-based propka.__version__)
   - also added @IAlibay to authors (forgotten in previous
      PRs #84 and #85)
   - generate a sitemap (add sphinx_sitemap to requirements.txt)
- add test_version
   Note: Versioneer-generated version is “0-untagged” on the branch where
   it is tested so need to add it to a valid result.
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run.single pdbfile argument ignored
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