octopus

Summary

Source: https://gitlab.com/octopus-code/octopus
License: GPL v3
Path: /software/octopus/
Documentation: [https://www.octopus-code.org/documentation/16/}(https://www.octopus-code.org/documentation/16/)

OCTOPUS provides a wide variety of quantum chemical methods using state-of-the-art numerical methods and algorithms. Several parts of the code feature shared-memory parallelization to run efficiently on multi-core machines (see Sec. Threading). An advanced parser written in Python allows the user input to have a very simple style for routine computations, but it can also automate very complex tasks with ease.

Using octopus

octopus is installed under /software/octopus/. Expand PATH or simply use the module:

module load maxwell octopus

Installation

octopus was installed with the following procedure:

#!/bin/bash
bdir=/scratch/$USER/
idir=/software/octopus/14.1
sdir=/software/octopus/src
mkdir -p $bdir $sdir

if [[ ! -f $sdir/octopus-14.1.tar.gz ]]; then
   wget https://octopus-code.org/download/14.1/octopus-14.1.tar.gz -O  $sdir/octopus-14.1.tar.gz
fi
if [[ ! -f $sdir/libxc-6.2.1.tar.bz2 ]]; then
   wget https://gitlab.com/libxc/libxc/-/archive/6.2.1/libxc-6.2.1.tar.bz2 -O  $sdir/libxc-6.2.1.tar.bz2
fi

# xc
cd $bdir
tar xf $sdir/libxc-6.2.1.tar.bz2 
cd libxc-6.2.1/
autoreconf -i
./configure --prefix=/software/octopus/14.1
make
make install

# octopus
cd $bdir
tar xf $sdir/octopus-14.1.tar.gz 
cd octopus-14.1/
./configure --prefix=/software/octopus/14.1 --with-libxc-prefix=/software/octopus/14.1
make
make install