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Migrate GOMC and CHARMM writer #1064

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merged 7 commits into from
Dec 2, 2022

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daico007
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PR Summary:

Now that https://github.com/GOMC-WSU/MoSDeF-GOMC is in decent shape. I think it's time to migrate the CHARMM and GOMC writers that initially added here by @bc118.

PR Checklist


  • Includes appropriate unit test(s)
  • Appropriate docstring(s) are added/updated
  • Code is (approximately) PEP8 compliant
  • Issue(s) raised/addressed?

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lgtm-com bot commented Nov 29, 2022

This pull request fixes 11 alerts when merging d535ea4 into 846e18e - view on LGTM.com

fixed alerts:

  • 8 for Unused local variable
  • 2 for Except block handles 'BaseException'
  • 1 for Unreachable code

Heads-up: LGTM.com's PR analysis will be disabled on the 5th of December, and LGTM.com will be shut down ⏻ completely on the 16th of December 2022. Please enable GitHub code scanning, which uses the same CodeQL engine ⚙️ that powers LGTM.com. For more information, please check out our post on the GitHub blog.

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This is fine with me as long as it passes all the tests.

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codecov bot commented Nov 29, 2022

Codecov Report

Base: 90.56% // Head: 90.69% // Increases project coverage by +0.13% 🎉

Coverage data is based on head (d1031b2) compared to base (671572f).
Patch coverage: 0.00% of modified lines in pull request are covered.

Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1064      +/-   ##
==========================================
+ Coverage   90.56%   90.69%   +0.13%     
==========================================
  Files          60       57       -3     
  Lines        8406     5397    -3009     
==========================================
- Hits         7613     4895    -2718     
+ Misses        793      502     -291     
Impacted Files Coverage Δ
mbuild/utils/conversion.py 63.63% <ø> (-32.92%) ⬇️
mbuild/utils/io.py 83.62% <0.00%> (ø)

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lgtm-com bot commented Nov 29, 2022

This pull request fixes 11 alerts when merging 52c3988 into 671572f - view on LGTM.com

fixed alerts:

  • 8 for Unused local variable
  • 2 for Except block handles 'BaseException'
  • 1 for Unreachable code

Heads-up: LGTM.com's PR analysis will be disabled on the 5th of December, and LGTM.com will be shut down ⏻ completely on the 16th of December 2022. Please enable GitHub code scanning, which uses the same CodeQL engine ⚙️ that powers LGTM.com. For more information, please check out our post on the GitHub blog.

@daico007
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Note to self: need to refer to this https://github.com/mosdef-hub/mbuild/pull/1029/files for other changes that could be removed.

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lgtm-com bot commented Dec 1, 2022

This pull request fixes 11 alerts when merging 9fcfb71 into 671572f - view on LGTM.com

fixed alerts:

  • 8 for Unused local variable
  • 2 for Except block handles 'BaseException'
  • 1 for Unreachable code

Heads-up: LGTM.com's PR analysis will be disabled on the 5th of December, and LGTM.com will be shut down ⏻ completely on the 16th of December 2022. Please enable GitHub code scanning, which uses the same CodeQL engine ⚙️ that powers LGTM.com. For more information, please check out our post on the GitHub blog.

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lgtm-com bot commented Dec 1, 2022

This pull request fixes 12 alerts when merging d1031b2 into 671572f - view on LGTM.com

fixed alerts:

  • 9 for Unused local variable
  • 2 for Except block handles 'BaseException'
  • 1 for Unreachable code

Heads-up: LGTM.com's PR analysis will be disabled on the 5th of December, and LGTM.com will be shut down ⏻ completely on the 16th of December 2022. Please enable GitHub code scanning, which uses the same CodeQL engine ⚙️ that powers LGTM.com. For more information, please check out our post on the GitHub blog.

@daico007 daico007 merged commit d051e79 into mosdef-hub:main Dec 2, 2022
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3 participants