SEAMM Packaging

Tools to create packing lists and packages for the SEAMM environment.

• Free software: BSD license
• Documentation: https://molssi-seamm.github.io
• Code: https://github.com/molssi-seamm/packaging

HOWTO

The automated packaging system is designed to create a package for the SEAMM environment using GitHub Actions. However, this is currently not working because PyPi has restricted programmatic access to the API. The following instructions are for running by hand.

1. Clone the repository and ensure it is up to date

2. From the PyPi website search for "seamm" and save the pages as "search1.html", "search2.html", etc. in the Downloads directory

3. Run the script in the top level of the project:

   python -m seamm_packaging

   This should update the package info and upload it to Zenodo.

4. Push the changes to the repository

5. Make a new release

6. Manually invoke the GitHub Action "Release" to do the rest.

seamm Docker image

There is a Docker image available for SEAMM. It is available at the Github Container Registry (ghcr.io) as

ghcr.io/molssi-seamm/seamm:<version>

Where <version> is the explicit version tag for the desired image. The tag latest is quite confusing, and does not mean the latest version of the image, so we recomend using explcit versions rather than latest.

The container is run with the following command:

docker run --rm -v $PWD:/home ghcr.io/molssi-seamm/seamm:<version> ?flowchart?

where flowchart is an optional flowchart to load into SEAMM.

Acknowledgements

Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under awards OAC-1547580 and CHE-2136142.