dmejiar/nwchem-singularity

NWChem singularity

Singularity/Apptainer recipes for NWChem

See https://github.com/edoapra/nwchem-singularity/tree/master/nwchem-dev.ompi41x
and
https://nwchemgit.github.io/Containers.html#instruction-for-running-on-emsl-tahoma