dft_zmp/patch_n2v.sh

#!/bin/bash

set -e

if [[ -z "$CONDA_PREFIX" ]]; then
	echo "You do not seem to have an active conda environment active, aborting"
	exit 1
fi
PYTHON_VERSION=$(python --version | sed -e 's/.* \([0-9]\.[0-9]\{2\}\).*/\1/')
echo "Detected python v$PYTHON_VERSION"
N2V_DIR="$CONDA_PREFIX/lib/python$PYTHON_VERSION/site-packages/n2v"

case $1 in
r | reset)
	echo "Unpatching n2v"
	cp -v n2v.bak/engines/psi4.py n2v/engines/psi4.py
	cp -v n2v.bak/inverter.py n2v/inverter.py
	cp -v n2v.bak/methods/zmp.py n2v/methods/zmp.py
	cp -v n2v.bak/grid/grider.py n2v/grid/grider.py
	echo "Success"
	;;
*)
	echo "Patching n2v"
	if [[ ! -d n2v.bak ]]; then
		echo "Backing up n2v ..."
		cp -v -r $N2V_DIR n2v.bak
		echo "Done"
		echo
	fi

	cp -v n2v.patched/engines/psi4.py n2v/engines/psi4.py
	cp -v n2v.patched/inverter.py n2v/inverter.py
	cp -v n2v.patched/methods/zmp.py n2v/methods/zmp.py
	cp -v n2v.patched/grid/grider.py n2v/grid/grider.py
	echo "Success"
	;;
esac