Add CYM - Githubissues

openforcefield / amber-ff-porting

Scratch space for porting amber FFs into SMIRNOFF format

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Add CYM #44

Closed j-wags closed 10 months ago

j-wags commented 11 months ago

Continues from #42, but with access to an OE license since it's on a branch.

[x] @mikemhenry will set up CI to test these changes (will skip parameter deduplication and tripeptide tests for now)
[x] @pbuslaev will use the CI to validate the generation and testing of CYM parameters
[x] @mikemhenry will re-enable tripeptide tests and parameter deduplication
[ ] @j-wags will review andmerge, then make a new release of this package

mikemhenry commented 10 months ago

Just for reference, this command is what I used to create the env micromamba create -c openeye -c conda-forge -n amber-ff-porting ambertools "openff-toolkit==0.10.6" openeye-toolkits tqdm and the link to the output of the conda list command is here attached to the release.

mattwthompson commented 10 months ago

Thanks!