NWChem in Spack package manager

From NWChem

Viewed 717 times, With a total of 0 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 6
Posts 21
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.


Forum >> NWChem's corner >> Compiling NWChem

Who's here now Members 0 Guests 0 Bots/Crawler 1

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC