#!/bin/bash
# script to run MOLCAS during direct dynamics
#
JOB=$1
DIR=$2
#------------------------------------------------------------------------------
# set Molcas path
export MOLCAS_NEW_WORKDIR=YES
export MOLCAS_KEEP_WORKDIR=NO
export MOLCAS_MEM=4000
export Project=${JOB}
export MOLCAS_OUTPUT=${DIR}/${JOB}
#------------------------------------------------------------------------------
INP_FILE=${DIR}/${JOB}.input
OUT_FILE=${DIR}/${JOB}.out
#------------------------------------------------------------------------------
# Check wether ${JOB}.input actually exists.
if [[ ! (-a ${INP_FILE}) ]]; then
  echo "File ${INP_FILE} does not exist. Quitting."
  exit 1
fi
#------------------------------------------------------------------------------
#umask a=rw
#------------------------------------------------------------------------------
# Finally, run job
molcas ${INP_FILE} >& ${OUT_FILE}
mv $JOB.status ${DIR}/.

#Check for RasOrb file and copy it to the same directory as the output
ORB_FILE=${MOLCAS_OUTPUT}/${JOB}.RasOrb
if [[ -a ${ORB_FILE} ]]; then
  cp ${ORB_FILE} ${DIR}/
else
  echo "Could not find orbital file ${ORB_FILE}. Check calculation."
fi