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Last pushed: a year ago
Short Description
NWChem is an ab initio computational chemistry software
Full Description

Dockerfile at
https://github.com/edoapra/docker-file/tree/master/nwchem-dev

Based on earlier work by Vladimir Konjkov Konjkov.VV@gmail.com

http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id2181

INSTRUCTIONS

It contains a NWChem executable produced using the current SVN trunk within a Debian image. OpenBLAS and Scalapack are used.

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

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

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Owner
edoapra