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Return periodic torsion params, regardless of k value #471

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umesh-timalsina
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@umesh-timalsina umesh-timalsina commented Oct 19, 2021

PR Summary:

See #470 for further details. Previously, we didn't return any parameters if the value of k == 0. This PR attempts to fix that. Resolves #470.

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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codecov bot commented Oct 19, 2021

Codecov Report

Merging #471 (e58a2ac) into master (39fccf6) will decrease coverage by 0.01%.
The diff coverage is 100.00%.

❗ Current head e58a2ac differs from pull request most recent head c3de41f. Consider uploading reports for the commit c3de41f to get more accurate results

@@            Coverage Diff             @@
##           master     #471      +/-   ##
==========================================
- Coverage   73.82%   73.80%   -0.02%     
==========================================
  Files          17       17              
  Lines        1849     1848       -1     
==========================================
- Hits         1365     1364       -1     
  Misses        484      484              

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/azp run

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Azure Pipelines successfully started running 1 pipeline(s).

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/azp run

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Azure Pipelines successfully started running 1 pipeline(s).

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/azp run

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@umesh-timalsina umesh-timalsina merged commit f83ff08 into mosdef-hub:master Nov 17, 2021
@umesh-timalsina umesh-timalsina deleted the 470-periodic-torsion-params branch November 17, 2021 16:02
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Successfully merging this pull request may close these issues.

Forcefield.get_parameters returns empty lists for periodic torsions in the GAFF Forcefield
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