#!/usr/bin/env bash

inputFile=$(basename -- "$1")
inputFile="${inputFile%.*}"

result=$inputFile.output

mpirun --allow-run-as-root -np 2 $NWCHEM_EXECUTABLE $1 2>&1 | tee $result
python3 $NWCHEM_TOP/contrib/quasar/export_chem_library_yaml.py < $result 2>&1 | tee $inputFile.yaml

echo "result written to $inputFile.yaml"

