edoapra/nwchem-dev repository overview

⁠Docker build of the current NWChem trunk

Based on earlier work by Vladimir Konjkov [email protected]⁠

https://nwchemgit.github.io⁠

INSTRUCTIONS

Copy the Dockerfile to a local directory and create the image with the command

docker build -t nwchem-dev .

This will build a NWChem executable using the current SVN trunk within a Debian image. OpenBLAS and Scalapack are used.

After successful build one you can run NWChem on a input file input.nw file placed in [host_system_dir]

by typing the command

docker run -dv [host_system_dir]:/data nwchem-dev "input.nw"

This command will return [container ID] value to read logs by

docker logs [container ID]

or using the interactive command

docker run -v [host_system_dir]:/data nwchem-dev "input.nw"

EXAMPLES

docker build -t nwchem-dev .

docker run -v /home/edo/nwchem/tests:/data nwchem-dev xvdw.nw

docker run -v /tmp:/data --entrypoint='/usr/bin/mpirun' nwchem-dev -np 2 nwchem small.nw