131 lines
1.8 KiB
Bash
Executable File
131 lines
1.8 KiB
Bash
Executable File
#!/bin/bash
|
|
#
|
|
#
|
|
#
|
|
#
|
|
# Runs the programs.
|
|
# Thu Jun 26 23:40:20 CEST 2014
|
|
|
|
# Check environment
|
|
###################
|
|
|
|
if [[ -z $QPACKAGE_ROOT ]]
|
|
then
|
|
echo "Error:"
|
|
echo "QPACKAGE_ROOT environment variable is not set."
|
|
echo "source quantum_package.rc"
|
|
exit 1
|
|
fi
|
|
|
|
# List of executables
|
|
#####################
|
|
|
|
declare -A EXECUTABLES
|
|
for EXE in $(find $QPACKAGE_ROOT/src -type f -executable | grep -e "$QPACKAGE_ROOT/src/[^/]*/[^/]*$")
|
|
do
|
|
EXECUTABLES["$(basename "${EXE}")"]="${EXE}"
|
|
done
|
|
|
|
function print_list()
|
|
{
|
|
echo
|
|
echo "Available programs:"
|
|
echo
|
|
for EXE in ${!EXECUTABLES[@]}
|
|
do
|
|
printf " * %-30s [ %s ]\n" $EXE ${EXECUTABLES[$EXE]}
|
|
done | sort
|
|
echo
|
|
}
|
|
|
|
# Help message
|
|
##############
|
|
|
|
function print_help()
|
|
{
|
|
cat << EOF
|
|
|
|
Usage:
|
|
qpackage -h | --help
|
|
qpackage -l | --list
|
|
qpackage run <program> <EZFIO_input>
|
|
qpackage reset <EZFIO_input>
|
|
|
|
Options:
|
|
-h --help Print help message
|
|
-l --list List executables
|
|
|
|
EOF
|
|
}
|
|
|
|
ARGS=$(getopt -o "hl" -l "help,list" -n $0 -- "$@")
|
|
|
|
[[ $? -eq 0 ]] || exit 1
|
|
|
|
eval set -- "$ARGS"
|
|
|
|
while true
|
|
do
|
|
case "$1" in
|
|
-h|--help)
|
|
print_help
|
|
exit 0
|
|
shift ;;
|
|
|
|
-l|--list)
|
|
print_list
|
|
exit 0
|
|
shift ;;
|
|
|
|
--)
|
|
shift
|
|
break;;
|
|
esac
|
|
done
|
|
|
|
# Run commands
|
|
##############
|
|
|
|
function run()
|
|
{
|
|
# run $EXE $EZFIO
|
|
# Starts the executable in one process and
|
|
# displays the output files in stdout
|
|
EXE=${EXECUTABLES[$1]}
|
|
EZFIO=$2
|
|
date
|
|
${QPACKAGE_ROOT}/scripts/follow_output.py ${EZFIO} &
|
|
${EXE} ${EZFIO}
|
|
kill -2 %1
|
|
wait
|
|
date
|
|
}
|
|
|
|
function reset()
|
|
{
|
|
# reset $EZFIO
|
|
rm -rf $1/output/*.rst
|
|
rm -rf $1/determinants/{n_det,psi_det.gz,psi_coef.gz}
|
|
}
|
|
|
|
COMMAND=$1
|
|
shift
|
|
|
|
case "${COMMAND}" in
|
|
run)
|
|
run $1 $2
|
|
;;
|
|
reset)
|
|
reset $1
|
|
;;
|
|
*)
|
|
print_help
|
|
;;
|
|
esac
|
|
|
|
|
|
|
|
|
|
|
|
|