HOWTO: compiling nwchem-6.5 beta on Ubuntu 14.04 x86-64

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Quote:Mernst Aug 28th 11:00 pm

You will need to get the beta code from the Subversion repository:
svn checkout https://svn.pnl.gov/svn/nwchem/branches/release-6-5-patches nwchem-6.5

You will also need to get the latest NWChem development snapshot: http://www.nwchem-sw.org/download.php?f=Nwchem-dev.revision26027-src.2014-08-28.tar.gz

You need both because the src/tools/ directory is not populated in the code you check out from subversion, and you will need to replace it from the corresponding subdirectory in the snapshot. If you have nwchem-6.5 and Nwchem-dev.revision26027-src.2014-08-28.tar.gz in the same directory, do it like this:

tar xzvf Nwchem-dev.revision26027-src.2014-08-28.tar.gz
cd nwchem-6.5
rm -rf src/tools
cp -r ../Nwchem-dev.revision26027-src.2014-08-28/src/tools src



Mernst

Please do NOT suggest replace the tools directory with the tools directory NWChem development snapshot since it will overwrite important fixes. The get-tools script will download the required patched ga-5-3 tarball as explained in
http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1400/Beta_version_of_NWChem_6.5_a...

Cheers, Edo


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