molssi-seamm / seamm_packaging

Tools to create the SEAMM package as Conda environments and as Docker images

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

Features

• TODO

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.