NWChem Dockerfiles

Dockerfiles to create NWChem Docker containers

https://nwchemgit.github.io/

USAGE SYNTAX

 docker run --shm-size 256m -u `id -u` --rm -v [host_system_dir]:/data ghcr.io/nwchemgit/nwchem-dev/[arch] input.nw

where the [arch] option can have the values amd64, arm64, ppc64le or armv7

EXAMPLES

cd /tmp

wget https://raw.githubusercontent.com/nwchemgit/nwchem/master/QA/tests/dft_he2+/dft_he2+.nw
docker run --shm-size 256m -u `id -u` --rm -v /tmp:/data ghcr.io/nwchemgit/nwchem-dev/amd64 dft_he2+.nw

Example of parallel run

docker run --shm-size 256m -u `id -u` --rm --entrypoint='/usr/bin/mpirun' \
-v /tmp:/data ghcr.io/nwchemgit/nwchem-700.mpipr \
-np 3 nwchem dft_siosi3.nw