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cbc-univie / transformato

Set up relative free energy calculations using a common scaffold
https://cbc-univie.github.io/transformato/
MIT License
22 stars 6 forks source link

updated parmed #111

Closed JohannesKarwou closed 1 year ago

JohannesKarwou commented 1 year ago

parmed has now a new version, so it is not necessary to exclude these two tests which were relying on a special forked parmed version which we couldn't provide in the Github CI. I also updated our CI from using conda to mamba which makes everything a lot faster

JohannesKarwou commented 1 year ago

In the fep_env.yaml file I incorporated one addition suggested here: https://github.com/wiederm/transformato/pull/109

codecov-commenter commented 1 year ago

Codecov Report

Merging #111 (711f4e2) into master (551db38) will increase coverage by 0.98%. The diff coverage is n/a.

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Additional details and impacted files