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Last pushed: 10 months ago
Short Description
Small NWChem image for Raspberry Pi2
Full Description

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

It runs on Raspberry Pi2 hardware

USAGE

You can run DFT NWChem input files executing the command

docker run -v [host_system_dir]:/data edoapra/nwchem-dev.dftquick,rpi2 "input.nw"

EXAMPLE

wget https://svn.pnl.gov/svn/nwchem/trunk/src/nwchem.nw

docker run -v /storage/docker:/data edoapra/nwchem-dev.dftquick.rip2 nwchem.nw

Example using three cores

docker run -v /storage/docker:/data --entrypoint='/usr/bin/mpirun' edoapra/nwchem-dev.dftquick.rpi2 -np 3 nwchem siosi3.nw

Docker Pull Command
Owner
edoapra

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