adds a new section to README.md for containers

[SinaMostafanejad]

Co-authored-by: Jonathan E. Moussa jemoussa@vt.edu

Summary

This PR adds a new section for the containerized version of MOPAC 22.0.6 alongside links to pertinent repositories, metadata and examples in the MolSSI Container Hub.

Status

• Ready for merge

[SinaMostafanejad]

@godotalgorithm Please let me know if we you'd prefer to include a copy of the Dockerfile in the root directory of the MOPAC repository. Although the status is ready to merge, there might not be a dire need for this feature and we can simply keep this PR open as long as needed until we are almost certain we want this recipe as is.

[SinaMostafanejad]

@godotalgorithm Let me know if there is any problem with the image(s), container(s) or example(s).

[codecov-commenter]

Codecov Report

Merging #158 (20b3dda) into main (842293e) will not change coverage.
The diff coverage is n/a.

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  Files         331      331           
  Lines       73720    73720           
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  Hits        49157    49157           
  Misses      24563    24563           

[godotalgorithm]

Why are you specifying a version for MOPAC in conda? Wouldn't the Docker file/image be easier to maintain if no version was specified, which then defaults to installing whatever the latest version is?

[SinaMostafanejad]

Of course. We can remove that.

The reason behind pinning was twofold:

• the lack of CI/CD infrastructure around our Dockerfile to catch pushes that cannot build healthy docker images which are normally pushed to a registry on Github, Dockerhub or elsewhere.
• to ensure that MOPAC's dependent packages will not corrupt and/or are not incompatible with the existing (default) conda environment in the container as MOPAC's version changes. In such cases, one may normally get around the problem by adding options such as --no-deps or --freeze-installed at the installation time to shield the existing environment from such dependency updates.

[godotalgorithm]

The Dockerfile is installing the conda-forge version of MOPAC, which is only stable releases that have passed the testing & deployment process of conda. I think that is enough of a sanity check for the Docker images.

MOPAC's dependencies are quite minimal and hopefully stable. If MOPAC is having conda dependency problems, then a lot of other software is going to be having much bigger problems.

I'm fine with this as-is, and I'll merge it right after I finish merging a bug fix in a different PR.