nwchem

Buld dependency packages via Spack

$ cd
$ git clone https://github.com/sjtuhpcc/spack.git
$ cd spack
$ ./bootstrap.sh user --install

Add the following settings to ~/.bashrc or ~/.bash_profile.

# Spack package management
if [ -d "$HOME/spack" ]; then
    export SPACK_ROOT=$HOME/spack
    source $SPACK_ROOT/share/spack/setup-env.sh
fi  

Install nwchem via spack.

$ spack install nwchem %gcc@5.4.0 ^openmpi+pmi fabrics=verbs schedulers=slurm ^netlib-lapack ^cmake@3.9.6

Load nwchem

$ source <( spack module tcl loads --dependencies nwchem %gcc@5.4.0 )