Add container build workflow

[stigrj]

• Added Singularity recipes that will package the current state of the repo. Can be used locally as

  $ cd mrchem
  $ sudo singularity build mrchem.sif recipes/nompi.def

• Added GHA workflow to build two GHCR packages (nompi and openmpi) on every push to master, i.e. every merged PR. This will appear as packages tagged latest which will be overwritten every time. Additionally, the workflow will build persistent packages at every release event, tagged with the appropriate version number vX.Y.Z.
• The workflow has been tested in a dummy repo (https://github.com/stigrj/ghcr_sandbox) and seems to work as intended, although the deployment steps seems to fail quite frequently and might have to be restarted.

[codecov[bot]]

Codecov Report

Merging #393 (a533cc1) into master (338ffc6) will not change coverage. The diff coverage is n/a.

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##           master     #393   +/-   ##
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  Coverage   69.39%   69.39%           
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  Files         179      179           
  Lines       14235    14235           
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  Hits         9879     9879           
  Misses       4356     4356           

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[stigrj]

Hmm, currently it seems hard to successfully deploy two containers in the same workflow when testing in https://github.com/stigrj/ghcr_sandbox. It finally succeeded on attempt 5, consistent with ~50% success rate per deployment, which is also reported here: https://github.com/docker/buildx/issues/834. Seems to have been resolved, but I'm not sure how to incorporate the solution here? Suggestions @robertodr ?

[stigrj]

How much information do you think we should keep in the package name?

• mrchem-mpi
• mrchem-openmpi
• mrchem-openmpi4.0
• mrchem-openmpi4.0.5
• mrchem-ubuntu20.04-openmpi4.0.5

I guess the OS is irrelevant here and can be omitted, but the API of the MPI library matters since you need a compatible lib on host when running. This info i available in the metadata, though, so only strictly necessary if we plan to build for several libs/versions at the same time.

[robertodr]

Hmm, currently it seems hard to successfully deploy two containers in the same workflow when testing in https://github.com/stigrj/ghcr_sandbox. It finally succeeded on attempt 5, consistent with ~50% success rate per deployment, which is also reported here: docker/buildx#834. Seems to have been resolved, but I'm not sure how to incorporate the solution here? Suggestions @robertodr ?

I did not experience this when trying to deploy the dalton/lsdalton, so I am not sure I can really be of help here. It will take some time to understand how to translate the fix for Docker to Singularity...

[robertodr]

How much information do you think we should keep in the package name?

• mrchem-mpi
• mrchem-openmpi
• mrchem-openmpi4.0
• mrchem-openmpi4.0.5
• mrchem-ubuntu20.04-openmpi4.0.5

I guess the OS is irrelevant here and can be omitted, but the API of the MPI library matters since you need a compatible lib on host when running. This info i available in the metadata, though, so only strictly necessary if we plan to build for several libs/versions at the same time.

I think I like version 3 above, since with patch versions the API should not change.

[stigrj]

Not even the same error message on all the failed deployments.

Sometimes

FATAL:   Unable to push image to oci registry: unable to push: failed to copy: failed to do request: Put "https://ghcr.io/v2/***/ghcr_sandbox/hello_world-vol1/blobs/upload/533290ca-c5c7-4f38-89e7-139a32ce1f93?digest=sha256%3A82f1e5b2d5e8c44a4c341949bb7d9ca487154b7b40452ce82b3705f5e83f8cfe": write tcp 172.18.0.2:37392->140.82.112.34:443: write: connection reset by peer
Error: Process completed with exit code 255.

other times

FATAL:   Unable to push image to oci registry: unable to push: failed to copy: failed to do request: Put "https://ghcr.io/v2/***/ghcr_sandbox/hello_world-vol2/blobs/upload/384c4f79-01e6-4afa-92e0-9099f6e78873?digest=sha256%3Abe619f63efdc33799ccbf84a1410fab56f1f36551428ec248ce68cf024edb30d": unexpected EOF
Error: Process completed with exit code 255.