OpenBabelParser and Tests

MDAnalysis / mda-openbabel-converter

MIT License

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OpenBabelParser and Tests #12

Closed lunamorrow closed 2 months ago

lunamorrow commented 3 months ago

In reference to #10. This is a draft of the code with the initial functionality starting to be roughly scaffolded out for feedback.

PR Checklist

[ ] Tests?
[ ] Docs?
[ ] CHANGELOG updated?
[X] Issue raised/referenced?

pep8speaks commented 3 months ago

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

In the file mda_openbabel_converter/data/files.py:

Line 16:72: W292 no newline at end of file

Comment last updated at 2024-07-31 05:52:44 UTC

lunamorrow commented 3 months ago

@hmacdope @cbouy @exs-cbouy @xhgchen Here is the start of the OpenBabelParser. Let me know if you have any suggestions/changes/concerns/etc. I will fix the PEP8 formatting oops!

hmacdope commented 2 months ago

@lunamorrow you should also try and fix #7 (in a separate PR ) so that we can verify that the tests are working as intended here.