mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-11-15 10:33:38 +01:00
50 lines
1.1 KiB
Bash
Executable File
50 lines
1.1 KiB
Bash
Executable File
#!/bin/bash
|
|
|
|
if [[ -z ${QMCCHEM_PATH} ]]
|
|
then
|
|
echo "Error: qmcchemrc not loaded"
|
|
exit -1
|
|
fi
|
|
|
|
cd ${QMCCHEM_PATH}/src
|
|
|
|
LSMD5_FILE=${QMCCHEM_PATH}/src/.ls_md5
|
|
FILES="*.f *.f90 *.F *.py */*.f */*.f90 */*.F */*.py"
|
|
MD5=$(ls -ltr --full-time ${FILES} 2>/dev/null | md5sum | cut -d ' ' -f 1)
|
|
|
|
REF=0
|
|
|
|
if [[ -f ${LSMD5_FILE} ]]
|
|
then
|
|
REF=$(cat ${LSMD5_FILE})
|
|
fi
|
|
|
|
if [[ ${MD5} != ${REF} ]]
|
|
then
|
|
echo ${MD5} > ${LSMD5_FILE}
|
|
echo Running IRPF90
|
|
|
|
source ${QMCCHEM_PATH}/make.config
|
|
|
|
LIB="${LIB} ${QMCCHEM_PATH}/lib/libezfio_irp.a ${QMCCHEM_PATH}/lib/libf77zmq.a ${QMCCHEM_PATH}/lib/libzmq.a -lstdc++ -lrt"
|
|
SRC="${SRC} ZMQ/f77_zmq_module.f90"
|
|
OBJ="${OBJ} IRPF90_temp/ZMQ/f77_zmq_module.o"
|
|
INCLUDES="${INCLUDES} -I AO -I SAMPLING -I TOOLS -I JASTROW -I MAIN -I PROPERTIES -I ZMQ"
|
|
IRPF90_FLAGS="${IRPF90_FLAGS} --ninja"
|
|
|
|
# Check IRPF90 version
|
|
if [[ $( ${IRPF90} -v | python -c "import sys ; print float(sys.stdin.read().rsplit('.',1)[0]) >= 1.6") == False ]]
|
|
then
|
|
echo "IRPF90 version >= 1.6 required"
|
|
exit -1
|
|
fi
|
|
|
|
export IRPF90 IRPF90_FLAGS INCLUDES LIB SRC OBJ
|
|
|
|
exec ${IRPF90} ${IRPF90_FLAGS} ${INCLUDES} || exit -1
|
|
fi
|
|
|
|
|
|
|
|
|