OpenFreeEnergy / openfe

The Open Free Energy toolkit
https://docs.openfree.energy
MIT License
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Added how to install from conda-lock file #866

Closed mikemhenry closed 3 weeks ago

mikemhenry commented 3 weeks ago

Checklist

Developers certificate of origin

mikemhenry commented 3 weeks ago

Eventually we will want to automate the creation of these lock files, but until we do that, this is how I recommend we do it.

1) Use a single file installer to create a conda env 2) Activate the env and then run env export --from-history > environment.yaml which will use the same pins defined in the single file constructor. 3) Then run conda-lock -f environment.yaml-p osx-64 -p linux-64 -p osx-arm64

That will make a cross platform conda-lock.yml file.