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SCALE-MS / scale-ms

SCALE-MS design and development
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Dockerfile updates for gromacs. #313

Closed eirrgang closed 1 year ago

eirrgang commented 1 year ago

Build both thread-MPI-gromacs and MPI-gromacs. Select which is used for gmxapi in the venv with, e.g. --build-arg GROMACS_SUFFIX=_mpi

Otherwise, try to minimize image size.

eirrgang commented 1 year ago

I've already pushed a default build to dockerhub to use with https://github.com/SCALE-MS/workshop/blob/scalems-rp-task-packaging/docker/example-complete.dockerfile. It seems to be working. I'll let this stew as a PR for a day or two in case anything ugly comes up, or in case there is any feedback.

codecov[bot] commented 1 year ago

Codecov Report

Patch and project coverage have no change.

Comparison is base (607f2b3) 72.73% compared to head (4093ad0) 72.73%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #313 +/- ## ======================================= Coverage 72.73% 72.73% ======================================= Files 29 29 Lines 3444 3444 Branches 421 421 ======================================= Hits 2505 2505 Misses 749 749 Partials 190 190 ``` Help us with your feedback. Take ten seconds to tell us [how you rate us](https://about.codecov.io/nps?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=SCALE-MS). Have a feature suggestion? [Share it here.](https://app.codecov.io/gh/feedback/?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=SCALE-MS)

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