avirshup/nwchem

First atte***s to build NWChem images, aimed at deployment in a cloud environment. The end products will eventually be available as part of the https://hub.docker.com/r/autodesk/moldesign/ repository.

This is a debian:jessie container with a basic NWChem installation. To open a bash shell in this container, run:

docker run -it avirshup/nwchem:testimage bash

The shell will open in a directory containing the standard NWChem packaged examples. To run the H2O SCF/MD example:

cd ~/examples/qmd
nwchem h2o_scf.nw

To mount a directory on your computer into the container, run the container with

docker run -it -v /path/on/your/computer:/path/in/container avirshup/nwchem:testimage bash

LICENSE

Northwest Computational Chemistry Package (NWChem) 6.3

Environmental Molecular Sciences Laboratory (EMSL)
Pacific Northwest National Laboratory
Richland, WA 99352

NWChem is an open-source computational chemistry package distributed under the terms of 
the Educational Community License (ECL) 2.0

Copyright (c) 1994-2010 Pacific Northwest National Laboratory, Battelle Memorial Institute.

Licensed under the Educational Community License, Version 2.0 (the "License"); you may
not use this file except in compliance with the License. You may obtain a copy of the 
License at [***]