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Assignment of external partial charges #117

Merged
merged 10 commits into from
Dec 21, 2020
Merged

Assignment of external partial charges #117

merged 10 commits into from
Dec 21, 2020

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laumalo
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@laumalo laumalo commented Dec 15, 2020 •
edited

@laumalo laumalo linked an issue Dec 15, 2020 that may be closed by this pull request
Allow the assignment of external partial charges #80
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lgtm-com bot commented Dec 15, 2020

This pull request introduces 2 alerts when merging e25260d into 410c7c4 - view on LGTM.com

new alerts:

  • 2 for Testing equality to None

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lgtm-com bot commented Dec 15, 2020

This pull request introduces 2 alerts when merging 2b98801 into 410c7c4 - view on LGTM.com

new alerts:

  • 2 for Testing equality to None

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codecov-io commented Dec 16, 2020 •
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Codecov Report

Merging #117 (d9c72be) into devel (d996997) will increase coverage by 0.02%.
The diff coverage is 91.48%.

martimunicoy
martimunicoy reviewed Dec 18, 2020
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@martimunicoy martimunicoy left a comment

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Nice implementation!

Things I would do prior merging:

  • Code linting
  • Test new argument in the test_peleffy_argparse from test_main.py

@laumalo laumalo merged commit 549a6c3 into devel Dec 21, 2020
@laumalo laumalo deleted the mae_charges branch December 21, 2020 13:15
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Allow the assignment of external partial charges
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@laumalo @codecov-io @martimunicoy