/usr/share/votca/scripts/inverse/solve_numpy.sh is in votca-csg-scripts 1.3.0-3.
This file is owned by root:root, with mode 0o755.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 | #! /bin/bash
#
# Copyright 2009-2011 The VOTCA Development Team (http://www.votca.org)
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
if [ "$1" = "--help" ]; then
cat <<EOF
${0##*/}, version %version%
This script solves a linear equation system from imc using numpy
Usage: ${0##*/} <group> <outfile>
Used external packages: numpy
EOF
exit 0
fi
[[ -z $1 || -z $2 ]] && die "${0##*/}: Missing arguments"
# initialize & run the octave file
cat_external solve numpy | sed -e "s/\$name_out/$2/" -e "s/\$name/$1/" > solve_$1.sh || die "${0##*/}: sed failed"
#this check is not sufficient for numpy! check for numpy package!
py="$(csg_get_property cg.inverse.imc.numpy.bin)"
[ -n "$(type -p $py)" ] || die "${0##*/}: python binary '$py' not found"
critical $py solve_$1.sh
[[ -f $2 ]] || die "Python failed"
# temporary compatibility issue
echo "TODO: check these lines!"
critical sed -ie 's/NaN/0.0/' "$2"
critical sed -ie 's/Inf/0.0/' "$2"
|