10
1
mirror of https://github.com/pfloos/quack synced 2024-12-22 20:34:46 +01:00
QuAcK/GoXC

19 lines
285 B
Bash
Executable File

#! /bin/bash
set -e
if [ $# -ne 2 ]
then
echo "You need two arguments [Molecule] [Basis] !!"
fi
if [ $# = 2 ]
then
cp examples/molecule."$1" input/molecule
cp examples/basis."$1"."$2" input/basis
cp examples/basis."$1"."$2" input/weight
./bin/IntPak
./bin/eDFT
fi