mirror of
https://github.com/LCPQ/quantum_package
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make[1]: Entering directory `/home/scemama/quantum_package/src' cd AOs ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[2]: Entering directory `/home/scemama/quantum_package/src/AOs' make[3]: Entering directory `/home/scemama/quantum_package/src/AOs' make[3]: Leaving directory `/home/scemama/quantum_package/src/AOs' make[2]: Leaving directory `/home/scemama/quantum_package/src/AOs' cd BiInts ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[2]: Entering directory `/home/scemama/quantum_package/src/BiInts' make[3]: Entering directory `/home/scemama/quantum_package/src/BiInts' make[3]: Leaving directory `/home/scemama/quantum_package/src/BiInts' make[2]: Leaving directory `/home/scemama/quantum_package/src/BiInts' cd Bitmask ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[2]: Entering directory `/home/scemama/quantum_package/src/Bitmask' make[3]: Entering directory `/home/scemama/quantum_package/src/Bitmask' make[3]: Leaving directory `/home/scemama/quantum_package/src/Bitmask' make[2]: Leaving directory `/home/scemama/quantum_package/src/Bitmask' cd Dets ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[2]: Entering directory `/home/scemama/quantum_package/src/Dets' make[3]: Entering directory `/home/scemama/quantum_package/src/Dets' make[3]: Leaving directory `/home/scemama/quantum_package/src/Dets' make[2]: Leaving directory `/home/scemama/quantum_package/src/Dets' cd Electrons ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[2]: Entering directory `/home/scemama/quantum_package/src/Electrons' make[3]: Entering directory `/home/scemama/quantum_package/src/Electrons' make[3]: Leaving directory `/home/scemama/quantum_package/src/Electrons' make[2]: Leaving directory `/home/scemama/quantum_package/src/Electrons' cd Ezfio_files ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[2]: Entering directory `/home/scemama/quantum_package/src/Ezfio_files' make[3]: Entering directory `/home/scemama/quantum_package/src/Ezfio_files' make[3]: Leaving directory `/home/scemama/quantum_package/src/Ezfio_files' make[2]: Leaving directory `/home/scemama/quantum_package/src/Ezfio_files' cd Full_CI ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[2]: Entering directory `/home/scemama/quantum_package/src/Full_CI' make[3]: Entering directory `/home/scemama/quantum_package/src/Full_CI' make[3]: Leaving directory `/home/scemama/quantum_package/src/Full_CI' make[2]: Leaving directory `/home/scemama/quantum_package/src/Full_CI' cd Generators_full ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[2]: Entering directory `/home/scemama/quantum_package/src/Generators_full' make[3]: Entering directory `/home/scemama/quantum_package/src/Generators_full' make[3]: Leaving directory `/home/scemama/quantum_package/src/Generators_full' make[2]: Leaving directory `/home/scemama/quantum_package/src/Generators_full' cd Hartree_Fock ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[2]: Entering directory `/home/scemama/quantum_package/src/Hartree_Fock' make[3]: Entering directory `/home/scemama/quantum_package/src/Hartree_Fock' make[3]: Leaving directory `/home/scemama/quantum_package/src/Hartree_Fock' make[2]: Leaving directory `/home/scemama/quantum_package/src/Hartree_Fock' cd MOGuess ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[2]: Entering directory `/home/scemama/quantum_package/src/MOGuess' make[3]: Entering directory `/home/scemama/quantum_package/src/MOGuess' make[3]: Leaving directory `/home/scemama/quantum_package/src/MOGuess' make[2]: Leaving directory `/home/scemama/quantum_package/src/MOGuess' cd MonoInts ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[2]: Entering directory `/home/scemama/quantum_package/src/MonoInts' make[3]: Entering directory `/home/scemama/quantum_package/src/MonoInts' make[3]: Leaving directory `/home/scemama/quantum_package/src/MonoInts' make[2]: Leaving directory `/home/scemama/quantum_package/src/MonoInts' cd MOs ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[2]: Entering directory `/home/scemama/quantum_package/src/MOs' make[3]: Entering directory `/home/scemama/quantum_package/src/MOs' make[3]: Leaving directory `/home/scemama/quantum_package/src/MOs' make[2]: Leaving directory `/home/scemama/quantum_package/src/MOs' cd Nuclei ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[2]: Entering directory `/home/scemama/quantum_package/src/Nuclei' make[3]: Entering directory `/home/scemama/quantum_package/src/Nuclei' make[3]: Leaving directory `/home/scemama/quantum_package/src/Nuclei' make[2]: Leaving directory `/home/scemama/quantum_package/src/Nuclei' cd Output ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[2]: Entering directory `/home/scemama/quantum_package/src/Output' make[3]: Entering directory `/home/scemama/quantum_package/src/Output' make[3]: Leaving directory `/home/scemama/quantum_package/src/Output' make[2]: Leaving directory `/home/scemama/quantum_package/src/Output' cd Selectors_full ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[2]: Entering directory `/home/scemama/quantum_package/src/Selectors_full' make[3]: Entering directory `/home/scemama/quantum_package/src/Selectors_full' make[3]: Leaving directory `/home/scemama/quantum_package/src/Selectors_full' make[2]: Leaving directory `/home/scemama/quantum_package/src/Selectors_full' cd Utils ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[2]: Entering directory `/home/scemama/quantum_package/src/Utils' make[3]: Entering directory `/home/scemama/quantum_package/src/Utils' make[3]: Leaving directory `/home/scemama/quantum_package/src/Utils' make[2]: Leaving directory `/home/scemama/quantum_package/src/Utils' cd Molden ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[2]: Entering directory `/home/scemama/quantum_package/src/Molden' make[3]: Entering directory `/home/scemama/quantum_package/src/Molden' make[3]: Leaving directory `/home/scemama/quantum_package/src/Molden' make[2]: Leaving directory `/home/scemama/quantum_package/src/Molden' make[1]: Leaving directory `/home/scemama/quantum_package/src' make[1]: Entering directory `/home/scemama/quantum_package/ocaml' rm -f -- test_atom ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_atom.byte -use-ocamlfind # No parallelism done ln -s test_atom.byte test_atom rm -f -- test_basis ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_basis.byte -use-ocamlfind # No parallelism done ln -s test_basis.byte test_basis rm -f -- test_bitlist ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_bitlist.byte -use-ocamlfind # No parallelism done ln -s test_bitlist.byte test_bitlist rm -f -- test_determinants ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_determinants.byte -use-ocamlfind # No parallelism done ln -s test_determinants.byte test_determinants rm -f -- test_elements ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_elements.byte -use-ocamlfind # No parallelism done ln -s test_elements.byte test_elements rm -f -- test_excitation ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_excitation.byte -use-ocamlfind # No parallelism done ln -s test_excitation.byte test_excitation rm -f -- test_gto ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_gto.byte -use-ocamlfind # No parallelism done ln -s test_gto.byte test_gto rm -f -- test_input ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_input.byte -use-ocamlfind # No parallelism done ln -s test_input.byte test_input rm -f -- test_mo_label ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_mo_label.byte -use-ocamlfind # No parallelism done ln -s test_mo_label.byte test_mo_label rm -f -- test_molecule ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_molecule.byte -use-ocamlfind # No parallelism done ln -s test_molecule.byte test_molecule rm -f -- test_point3d ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt test_point3d.byte -use-ocamlfind # No parallelism done ln -s test_point3d.byte test_point3d make -C /home/scemama/quantum_package/data executables make[2]: Entering directory `/home/scemama/quantum_package/data' cd /home/scemama/quantum_package/src ; make executables make[3]: Entering directory `/home/scemama/quantum_package/src' cd AOs ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[4]: Entering directory `/home/scemama/quantum_package/src/AOs' make[5]: Entering directory `/home/scemama/quantum_package/src/AOs' make[5]: Leaving directory `/home/scemama/quantum_package/src/AOs' make[4]: Leaving directory `/home/scemama/quantum_package/src/AOs' cd BiInts ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[4]: Entering directory `/home/scemama/quantum_package/src/BiInts' make[5]: Entering directory `/home/scemama/quantum_package/src/BiInts' make[5]: Leaving directory `/home/scemama/quantum_package/src/BiInts' make[4]: Leaving directory `/home/scemama/quantum_package/src/BiInts' cd Bitmask ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[4]: Entering directory `/home/scemama/quantum_package/src/Bitmask' make[5]: Entering directory `/home/scemama/quantum_package/src/Bitmask' make[5]: Leaving directory `/home/scemama/quantum_package/src/Bitmask' make[4]: Leaving directory `/home/scemama/quantum_package/src/Bitmask' cd Dets ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[4]: Entering directory `/home/scemama/quantum_package/src/Dets' make[5]: Entering directory `/home/scemama/quantum_package/src/Dets' make[5]: Leaving directory `/home/scemama/quantum_package/src/Dets' make[4]: Leaving directory `/home/scemama/quantum_package/src/Dets' cd Electrons ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[4]: Entering directory `/home/scemama/quantum_package/src/Electrons' make[5]: Entering directory `/home/scemama/quantum_package/src/Electrons' make[5]: Leaving directory `/home/scemama/quantum_package/src/Electrons' make[4]: Leaving directory `/home/scemama/quantum_package/src/Electrons' cd Ezfio_files ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[4]: Entering directory `/home/scemama/quantum_package/src/Ezfio_files' make[5]: Entering directory `/home/scemama/quantum_package/src/Ezfio_files' make[5]: Leaving directory `/home/scemama/quantum_package/src/Ezfio_files' make[4]: Leaving directory `/home/scemama/quantum_package/src/Ezfio_files' cd Full_CI ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[4]: Entering directory `/home/scemama/quantum_package/src/Full_CI' make[5]: Entering directory `/home/scemama/quantum_package/src/Full_CI' make[5]: Leaving directory `/home/scemama/quantum_package/src/Full_CI' make[4]: Leaving directory `/home/scemama/quantum_package/src/Full_CI' cd Generators_full ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[4]: Entering directory `/home/scemama/quantum_package/src/Generators_full' make[5]: Entering directory `/home/scemama/quantum_package/src/Generators_full' make[5]: Leaving directory `/home/scemama/quantum_package/src/Generators_full' make[4]: Leaving directory `/home/scemama/quantum_package/src/Generators_full' cd Hartree_Fock ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[4]: Entering directory `/home/scemama/quantum_package/src/Hartree_Fock' make[5]: Entering directory `/home/scemama/quantum_package/src/Hartree_Fock' make[5]: Leaving directory `/home/scemama/quantum_package/src/Hartree_Fock' make[4]: Leaving directory `/home/scemama/quantum_package/src/Hartree_Fock' cd MOGuess ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[4]: Entering directory `/home/scemama/quantum_package/src/MOGuess' make[5]: Entering directory `/home/scemama/quantum_package/src/MOGuess' make[5]: Leaving directory `/home/scemama/quantum_package/src/MOGuess' make[4]: Leaving directory `/home/scemama/quantum_package/src/MOGuess' cd MonoInts ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[4]: Entering directory `/home/scemama/quantum_package/src/MonoInts' make[5]: Entering directory `/home/scemama/quantum_package/src/MonoInts' make[5]: Leaving directory `/home/scemama/quantum_package/src/MonoInts' make[4]: Leaving directory `/home/scemama/quantum_package/src/MonoInts' cd MOs ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[4]: Entering directory `/home/scemama/quantum_package/src/MOs' make[5]: Entering directory `/home/scemama/quantum_package/src/MOs' make[5]: Leaving directory `/home/scemama/quantum_package/src/MOs' make[4]: Leaving directory `/home/scemama/quantum_package/src/MOs' cd Nuclei ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[4]: Entering directory `/home/scemama/quantum_package/src/Nuclei' make[5]: Entering directory `/home/scemama/quantum_package/src/Nuclei' make[5]: Leaving directory `/home/scemama/quantum_package/src/Nuclei' make[4]: Leaving directory `/home/scemama/quantum_package/src/Nuclei' cd Output ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[4]: Entering directory `/home/scemama/quantum_package/src/Output' make[5]: Entering directory `/home/scemama/quantum_package/src/Output' make[5]: Leaving directory `/home/scemama/quantum_package/src/Output' make[4]: Leaving directory `/home/scemama/quantum_package/src/Output' cd Selectors_full ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[4]: Entering directory `/home/scemama/quantum_package/src/Selectors_full' make[5]: Entering directory `/home/scemama/quantum_package/src/Selectors_full' make[5]: Leaving directory `/home/scemama/quantum_package/src/Selectors_full' make[4]: Leaving directory `/home/scemama/quantum_package/src/Selectors_full' cd Utils ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[4]: Entering directory `/home/scemama/quantum_package/src/Utils' make[5]: Entering directory `/home/scemama/quantum_package/src/Utils' make[5]: Leaving directory `/home/scemama/quantum_package/src/Utils' make[4]: Leaving directory `/home/scemama/quantum_package/src/Utils' cd Molden ; make -j $(cat /proc/cpuinfo | grep MHz | wc -l) make[4]: Entering directory `/home/scemama/quantum_package/src/Molden' make[5]: Entering directory `/home/scemama/quantum_package/src/Molden' make[5]: Leaving directory `/home/scemama/quantum_package/src/Molden' make[4]: Leaving directory `/home/scemama/quantum_package/src/Molden' rm -f executables ; \ for EXE in $(find /home/scemama/quantum_package/src -perm /u+x -type f | grep -e "/home/scemama/quantum_package/src/[^/]*/[^/]*$" |sort ) ; \ do printf "%-30s %s\n" $(basename $EXE) $EXE | sed "s|/home/scemama/quantum_package|\$QPACKAGE_ROOT|g" >> executables ;\ done make[3]: Leaving directory `/home/scemama/quantum_package/src' mv /home/scemama/quantum_package/src/executables . make[2]: Leaving directory `/home/scemama/quantum_package/data' rm -f -- qp_basis_clean ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_basis_clean.native -use-ocamlfind # No parallelism done ln -s qp_basis_clean.native qp_basis_clean rm -f -- qp_create_ezfio_from_xyz ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_create_ezfio_from_xyz.native -use-ocamlfind # No parallelism done ln -s qp_create_ezfio_from_xyz.native qp_create_ezfio_from_xyz rm -f -- qp_edit ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_edit.native -use-ocamlfind # No parallelism done ln -s qp_edit.native qp_edit rm -f -- qp_print ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_print.native -use-ocamlfind # No parallelism done ln -s qp_print.native qp_print rm -f -- qp_run ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_run.native -use-ocamlfind # No parallelism done ln -s qp_run.native qp_run rm -f -- qp_set_ddci ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_set_ddci.native -use-ocamlfind # No parallelism done ln -s qp_set_ddci.native qp_set_ddci rm -f -- qp_set_mo_class ocamlbuild -j 0 -syntax camlp4o -cflags "-g -warn-error A" -lflags "-g -warn-error A" -ocamlopt ocamlc.opt qp_set_mo_class.native -use-ocamlfind # No parallelism done ln -s qp_set_mo_class.native qp_set_mo_class make[1]: Leaving directory `/home/scemama/quantum_package/ocaml' Creating root of static directory Copying binary files /home/scemama/quantum_package Copying dynamic libraries Copying EMSL_Basis directory Copying scripts directory Creating quantum_package.rc Creating the archive Done : /home/scemama/quantum_package/quantum_package_static.tar.gz
74 lines
1.8 KiB
Bash
Executable File
74 lines
1.8 KiB
Bash
Executable File
#!/bin/bash
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#
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# Setup script. Downloads dependencies if they are not already present
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# in the current installation.
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# Thu Oct 23 22:02:08 CEST 2014
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BLUE="[34m"
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RED="[31m"
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BLACK="(B[m"
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QPACKAGE_ROOT="$( cd "$(dirname "$BASH_SOURCE")" ; pwd -P )"
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if [[ -z "${IRPF90}" ]] ;
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then
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make irpf90
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IRPF90="${QPACKAGE_ROOT}"/bin/irpf90
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if [[ ! -x "${IRPF90}" ]]
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then
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echo $RED "Error in IRPF90 installation" $BLACK
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exit 1
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fi
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fi
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if [[ -z ${OCAMLBREW_BASE} ]]
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then
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export OCAMLBREW_BASE="$HOME/ocamlbrew"
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fi
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cat << EOF > quantum_package.rc
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export IRPF90="${IRPF90}"
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export OCAMLBREW_BASE="${OCAMLBREW_BASE}"
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export QPACKAGE_ROOT=\$( cd \$(dirname "\${BASH_SOURCE}") ; pwd -P )
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export LD_LIBRARY_PATH="\${QPACKAGE_ROOT}"/lib:\${LD_LIBRARY_PATH}
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export LIBRARY_PATH="\${QPACKAGE_ROOT}"/lib:\${LIBRARY_PATH}
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export C_INCLUDE_PATH="\${QPACKAGE_ROOT}"/include:\${C_INCLUDE_PATH}
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export PYTHONPATH=\${PYTHONPATH}:"\${QPACKAGE_ROOT}"/scripts
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export PATH=\${PATH}:"\${QPACKAGE_ROOT}"/scripts
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export PATH=\${PATH}:"\${QPACKAGE_ROOT}"/bin
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export PATH=\${PATH}:"\${QPACKAGE_ROOT}"/ocaml
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source "\${QPACKAGE_ROOT}"/bin/irpman" &> /dev/null
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source "\${OCAMLBREW_BASE}"/ocaml-4*/etc/ocamlbrew.bashrc &> /dev/null
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EOF
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source quantum_package.rc
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make EZFIO
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if [[ ! -d ${QPACKAGE_ROOT}/EZFIO ]]
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then
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echo $RED "Error in IRPF90 installation" $BLACK
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exit 1
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fi
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make ocaml
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if [[ ! -f ${QPACKAGE_ROOT}/ocaml/Qptypes.ml ]]
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then
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echo $RED "Error in ocaml installation" $BLACK
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exit 1
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fi
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echo $RED "
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=======================================================
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To complete the installation, add the following line to
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your ~/.bashrc:
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source ${QPACKAGE_ROOT}/quantum_package.rc
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=======================================================
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" $BLACK
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source quantum_package.rc
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exec bash
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