Hello from the NERSC software-squad!

[jscook2345]

Hello!

Thanks for all of your work on NWChem! We really appreciate having this software package available for our users at NERSC.

We’re looking to collect comments on how we deploy and support NWChem and we thought it would be a good idea to seek feedback from the development team.

Our current documentation is available here: https://docs.nersc.gov/applications/nwchem/

Does this align with how you’d like to see NWChem used at NERSC?

Additionally, is there anything we could help you with to ensure this software is successfully used at NERSC? Please let us know!

Thanks,

Justin and the NERSC software-squad

[edoapra]

@jscook2345 The content I pushed a while ago to https://docs.nersc.gov/applications/nwchem/ is not current for the Perlmutter section.
Let me try to do a few more tests with the current Shifter image (as discussed in #775). Once the tests are done a will submit a pull request to docs.nersc.gov.

[edoapra]

Merge request for the NERSC documentation in place
https://gitlab.com/NERSC/nersc.gitlab.io/-/merge_requests/2202

[edoapra]

The NERSC documentation for NWChem was updated with information about the current Shifter information for Perlmutter

https://docs.nersc.gov/applications/nwchem/#slurm-script-for-nwchem-shifter-image-on-perlmutter-cpus

[jscook2345]

Thanks so much for your contribution to our docs for our users. I've verified this is merged!

[edoapra]

Thanks so much for your contribution to our docs for our users. I've verified this is merged!

Sure.
Next month I will push a merge request that removes the Cori bits and adds instructions on how to use NWChem on the GPU partition