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Update GROMACS expanded ensemble patches #793

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merged 1 commit into from Feb 22, 2022
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ptmerz
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@ptmerz ptmerz commented Feb 22, 2022

Description

Update GROMACS expanded ensemble patches to include the new bias
query not updating the forces, and clarify the user interface.

Based on discussions with @GiovanniBussi, @mrshirts, @wehs7661.

Target release

I would like my code to appear in release v2.8, ideally.

Type of contribution
  • changes to code or doc authored by PLUMED developers, or additions of code in the core or within the default modules
  • changes to a module not authored by you
  • new module contribution or edit of a module authored by you
Copyright
  • I agree to transfer the copyright of the code I have written to the PLUMED developers or to the author of the code I am modifying.
Tests
  • I added a new regtest or modified an existing regtest to validate my changes.
  • I verified that all regtests are passed successfully on GitHub Actions.

query not updating the forces, and clarify the user interface.
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Codecov Report

Merging #793 (3c5209d) into v2.8 (d28c8e1) will not change coverage.
The diff coverage is n/a.

Impacted file tree graph

@@           Coverage Diff           @@
##             v2.8     #793   +/-   ##
=======================================
  Coverage   85.79%   85.79%           
=======================================
  Files         595      595           
  Lines       48572    48572           
=======================================
  Hits        41672    41672           
  Misses       6900     6900           

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@GiovanniBussi GiovanniBussi self-assigned this Feb 22, 2022
@GiovanniBussi GiovanniBussi merged commit 3c5209d into plumed:v2.8 Feb 22, 2022
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3 participants