mirror of
https://github.com/pfloos/quack
synced 2024-12-23 04:43:42 +01:00
19 lines
292 B
Bash
Executable File
19 lines
292 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 basis/"$2" input/basis.qcaml
|
|
# ./bin/IntPak
|
|
./bin/QuAcK
|
|
fi
|
|
|