Docker

Dockerfile recipes are available at the repository https://github.com/nwchemgit/nwchem-dockerfiles

Docker images are available at https://hub.docker.com/u/nwchemorg

The following docker command will pull the NWChem 7.0.0 image and run it in parallel using three processes

docker run  --entrypoint='mpirun' -v  /Users/edo/nwchem/tests:/data -it nwchemorg/nwchem-700.fedora.sockets  -np 3 nwchem  /data/h2o_b2lyp.nw

This example uses the input file h2o_b2lyp.nw available on the host directory /Users/edo/nwchem/tests

The associated Dockerfile is available at
https://github.com/nwchemgit/nwchem-dockerfiles/tree/master/nwchem-700.fedora.sockets

Singularity

Singularity recipes for NWChem are available at.
https://github.com/edoapra/nwchem-singularity

Singularity images are available at
https://cloud.sylabs.io/library/edoapra