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Becksteinlab / MDPOW

Calculation of water/solvent partition coefficients with Gromacs.
https://mdpow.readthedocs.io
GNU General Public License v3.0
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update to mamba-org/setup-micromamba #258

Closed orbeckst closed 1 year ago

orbeckst commented 1 year ago

fix #251

codecov[bot] commented 1 year ago

Codecov Report

Merging #258 (b704e97) into develop (4de96a4) will not change coverage. The diff coverage is n/a.

@@           Coverage Diff            @@
##           develop     #258   +/-   ##
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  Coverage    80.73%   80.73%           
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  Files           15       15           
  Lines         1905     1905           
  Branches       294      294           
========================================
  Hits          1538     1538           
  Misses         276      276           
  Partials        91       91

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orbeckst commented 1 year ago

@cadeduckworth if you want to have a quick look in the next few minutes and possibly approve then that would be cool as I can then merge using the regular process; otherwise I'll make use of admin powers and override, just to get it done. But having approval is nicer ;-).

orbeckst commented 1 year ago

It's doing the same things as before — the channels were already defined in the environment yaml file but are apparently not remembered anymore so I have to explicitly set them. Perhaps an opportunity to clean up the yml file (I don't think we actually need bioconda for anything but older GROMACS).