kassonlab / gmxapi-tutorials Goto Github PK

The attachment: approach with the SVG image embedded in the tutorial.ipynb jupyter notebook doesn't seem to be well supported by things like python editors and GitHub file viewers. There's probably a better way to embed an image, but if we can use a vector file format, that would be nice to preserve.

• Copy the input files directory from the Google Drive proto-archive and make sure they are properly attributed.
• Update the instructions about where to get input files.
• Update Dockerfile.

With https://gitlab.com/gromacs/gromacs/-/merge_requests/3314, the tutorial material should work just fine with any GROMACS build (but may need some updates). We should resume our attempt to merge to the tutorials.gromacs.org site and refresh the Spack-built and container based application environments, such as have been used for past workshops and HPC application gateways.

TODO

• Establish a Spack recipe
• Test and update the material for gmxapi 0.4
• Test and integrate with the tutorials.gromacs.org environment. May require
  • Test/debug installation against a Conda gromacs package.