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Last pushed: a year ago
Short Description
This image contains only the gaussian DFT module of the NWChem computational chemistry software
Full Description

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

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

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

This container contains small executable containing just the gaussian DFT module.

You can run DFT NWChem input files executing the command

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

EXAMPLE

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

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Owner
edoapra

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