mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-12-22 04:13:31 +01:00
50 lines
1.1 KiB
Bash
Executable File
50 lines
1.1 KiB
Bash
Executable File
#!/bin/bash
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if [[ -z ${QMCCHEM_PATH} ]]
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then
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echo "Error: qmcchemrc not loaded"
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exit -1
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fi
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cd ${QMCCHEM_PATH}/src
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LSMD5_FILE=${QMCCHEM_PATH}/src/.ls_md5
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FILES="*.f *.f90 *.F *.py */*.f */*.f90 */*.F */*.py"
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MD5=$(ls -ltr --full-time ${FILES} 2>/dev/null | md5sum | cut -d ' ' -f 1)
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REF=0
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if [[ -f ${LSMD5_FILE} ]]
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then
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REF=$(cat ${LSMD5_FILE})
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fi
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if [[ ${MD5} == ${REF} ]]
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then
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exit 0
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fi
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echo ${MD5} > ${LSMD5_FILE}
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echo Running IRPF90
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source ${QMCCHEM_PATH}/make.config
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LIB="${LIB} ${QMCCHEM_PATH}/lib/libezfio_irp.a ${QMCCHEM_PATH}/lib/libf77zmq.a ${QMCCHEM_PATH}/lib/libzmq.a -lstdc++ -lrt -lz"
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SRC="${SRC} ZMQ/f77_zmq_module.f90"
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OBJ="${OBJ} IRPF90_temp/ZMQ/f77_zmq_module.o"
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INCLUDES="${INCLUDES} -I AO -I SAMPLING -I TOOLS -I JASTROW -I MAIN -I PROPERTIES -I ZMQ"
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IRPF90_FLAGS="${IRPF90_FLAGS}"
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# Check IRPF90 version
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if [[ $( ${IRPF90} -v | python2 -c "import sys ; print float(sys.stdin.read().rsplit('.',1)[0]) >= 1.6") == False ]]
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then
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echo "IRPF90 version >= 1.6 required"
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exit -1
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fi
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export IRPF90 IRPF90_FLAGS INCLUDES LIB SRC OBJ
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exec ${IRPF90} ${IRPF90_FLAGS} ${INCLUDES} || exit -1
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