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quantum_package/scripts/get_basis.sh

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2015-01-12 16:58:22 +01:00
#!/bin/bash
#
Added /home/scemama/quantum_package/scripts/make_binary.sh 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
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# get_basis.sh <temp_file> <basis_name> <atom_list>...
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#
# Uses the EMSL_api.py to get the basis set:
# https://github.com/TApplencourt/EMSL_Basis_Set_Exchange_Local
#
# Prints in stdout the name of a temporary file containing the basis set.
#
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#DEBUG:
#echo $0 $@ 1>&2
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if [[ -z ${QP_ROOT} ]]
then
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print "The QP_ROOT environment variable is not set."
print "Please reload the quantum_package.rc file."
exit -1
fi
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export EMSL_API_ROOT="${QP_ROOT}"/install/emsl
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Added /home/scemama/quantum_package/scripts/make_binary.sh 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
2015-01-16 00:48:09 +01:00
tmpfile="$1"
shift
# Case insensitive basis in input
#basis=$( ${EMSL_API_ROOT}/EMSL_api.py list_basis | cut -d "'" -f 2 | grep -i "^${1}\$")
basis="$1"
2015-01-12 16:58:22 +01:00
shift
2015-01-12 16:58:22 +01:00
atoms=""
for atom in $@
do
atoms+="--atom ${atom} "
done
if [[ $? -ne 0 ]]
then
echo "==================================================" 1>& 2
echo "Unable to create temporary file $tmpfile" 1>& 2
echo "==================================================" 1>& 2
echo "ERROR"
exit 1
fi
${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}"