nwchemorg/nwchem-dev.dftquick repository overview

Based on earlier work by Vladimir Konjkov [email protected]⁠

https://nwchemgit.github.io/Special_AWCforum/st/id2181⁠

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

docker build -t nwchem-dev.dftquick .

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.dftquick "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.dftquick "input.nw"

EXAMPLE

docker build -t nwchem-dev.dftquick .

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