Dockerfile recipes are available at the repository

Docker images are available at

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


Singularity recipes for NWChem are available at.

Singularity images are available at