NWChem in Spack package manager

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Dear developers and users,

I recently added NWChem to Spack - A flexible package manager designed to support multiple versions, configurations, platforms, and compilers https://github.com/LLNL/spack

In order to install Spack do

$git clone https://github.com/llnl/spack.git

NWChem can then be installed by

$cd spack/bin
$ ./spack install nwchem


I find the following slides to be a good overview of what and how Spack does https://tgamblin.github.io/files/Gamblin-Spack-SC15-Talk.pdf .

NWChem (with all patches) compiles fine on Ubuntu 16.04 with GCC 6.1. and on macOS El Capitan with clang+gfortran 6.1. If you found some issues for a particular combination of OS / compiler / mpi , you can contribute fixes/patches as pull-request here https://github.com/LLNL/spack .

Hopefully this could save some of you from troubles compiling NWChem and its dependencies yourself.

Regards,
Denis.


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