runall.sh

#!/usr/bin/env bash
# DensPart performs Atoms-in-molecules density partitioning.
# Copyright (C) 2011-2020 The DensPart Development Team
#
# This file is part of DensPart.
#
# DensPart is free software; you can redistribute it and/or
# modify it under the terms of the GNU General Public License
# as published by the Free Software Foundation; either version 3
# of the License, or (at your option) any later version.
#
# DensPart is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with this program; if not, see <http://www.gnu.org/licenses/>
# --

# Tested with Psi4 1.4, but might also work with earlier versions.
python runpsi4.py
denspart density.npz results.npz
denspart-write-extxyz results.npz results.xyz
python postprocess.py