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choderalab / espaloma

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
https://docs.espaloma.org/en/latest/
MIT License
212 stars 23 forks source link

Add docker and apptainer image building on demand #176

Closed mikemhenry closed 1 year ago

mikemhenry commented 1 year ago

This PR will let us build docker and apptainer (singulairty) images using github action's workflow dispatch feature

codecov-commenter commented 1 year ago

Codecov Report

:exclamation: No coverage uploaded for pull request base (main@b7b069e). Click here to learn what that means. The diff coverage is n/a.

mikemhenry commented 1 year ago

Looks like the docker image builds fine but we run out of space when building the apptainer image, going to try a few hacks to fix this