mirror of
https://github.com/LCPQ/quantum_package
synced 2025-01-09 12:44:07 +01:00
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
This commit is contained in:
parent
4a470139d5
commit
f6a5e40b6e
12
Makefile
12
Makefile
@ -7,7 +7,7 @@ BLUE=[34m
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BLACK=(B[m
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BLACK=(B[m
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.PHONY: doc src curl m4 ocaml irpf90 emsl
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.PHONY: doc src curl m4 ocaml irpf90 emsl build binary
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default:
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default:
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@echo -----------------------------------------------
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@echo -----------------------------------------------
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@ -16,6 +16,9 @@ default:
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@echo
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@echo
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@echo To compile everything, run
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@echo To compile everything, run
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@echo make build
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@echo make build
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@echo
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@echo To compile a binary distribution for export, run
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@echo make binary
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@echo -----------------------------------------------
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@echo -----------------------------------------------
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ifndef QPACKAGE_ROOT
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ifndef QPACKAGE_ROOT
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@ -29,8 +32,8 @@ build:
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@echo -----------------------------------------------
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@echo -----------------------------------------------
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else
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else
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build:
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build:
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$(MAKE) -C src
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$(MAKE) -C src
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$(MAKE) -C ocaml
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$(MAKE) -C ocaml
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endif
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endif
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curl: bin/curl
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curl: bin/curl
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@ -38,6 +41,9 @@ m4: bin/m4
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irpf90: bin/irpf90
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irpf90: bin/irpf90
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emsl: EMSL_Basis
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emsl: EMSL_Basis
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binary:
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$(QPACKAGE_ROOT)/scripts/make_binary.sh
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EZFIO: bin/irpf90
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EZFIO: bin/irpf90
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$(info $(BLUE)===== Fetching EZFIO from the web ===== $(BLACK))
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$(info $(BLUE)===== Fetching EZFIO from the web ===== $(BLACK))
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@sleep 1
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@sleep 1
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@ -49,6 +49,9 @@ let run ?o b c m xyz_file =
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end
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end
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in
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in
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let temp_filename =
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Filename.temp_file "qp_create_" ".basis"
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in
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let rec build_basis = function
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let rec build_basis = function
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| [] -> ()
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| [] -> ()
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| elem_and_basis_name :: rest ->
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| elem_and_basis_name :: rest ->
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@ -66,7 +69,8 @@ let run ?o b c m xyz_file =
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apply new_accu rest
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apply new_accu rest
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in
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in
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let accu =
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let accu =
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Qpackage.root ^ "/scripts/get_basis.sh \"" ^ basis ^"\""
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Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename
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^ "\" " ^ basis
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in
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in
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List.map nuclei ~f:(fun x -> x.Atom.element)
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List.map nuclei ~f:(fun x -> x.Atom.element)
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|> apply accu
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|> apply accu
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@ -97,8 +101,8 @@ let run ?o b c m xyz_file =
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let key = Element.to_string elem
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let key = Element.to_string elem
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in
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in
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let command =
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let command =
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Qpackage.root ^ "/scripts/get_basis.sh \"" ^ basis ^ "\""
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Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename ^
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^ " " ^ key
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"\" " ^ basis ^ " " ^ key
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in
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in
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begin
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begin
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let filename =
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let filename =
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@ -1,6 +1,6 @@
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#!/bin/bash
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#!/bin/bash
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#
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#
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# get_basis.sh <basis_name> <atom_list>
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# get_basis.sh <temp_file> <basis_name> <atom_list>...
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#
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#
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# Uses the EMSL_api.py to get the basis set:
|
# Uses the EMSL_api.py to get the basis set:
|
||||||
# https://github.com/TApplencourt/EMSL_Basis_Set_Exchange_Local
|
# https://github.com/TApplencourt/EMSL_Basis_Set_Exchange_Local
|
||||||
@ -11,6 +11,8 @@
|
|||||||
export EMSL_API_ROOT="${QPACKAGE_ROOT}"/EMSL_Basis/
|
export EMSL_API_ROOT="${QPACKAGE_ROOT}"/EMSL_Basis/
|
||||||
export PYTHONPATH="${EMSL_API_ROOT}":${PYTHONPATH}
|
export PYTHONPATH="${EMSL_API_ROOT}":${PYTHONPATH}
|
||||||
|
|
||||||
|
tmpfile="$1"
|
||||||
|
shift
|
||||||
basis="$1"
|
basis="$1"
|
||||||
shift
|
shift
|
||||||
atoms=""
|
atoms=""
|
||||||
@ -20,7 +22,6 @@ do
|
|||||||
atoms+="--atom ${atom} "
|
atoms+="--atom ${atom} "
|
||||||
done
|
done
|
||||||
|
|
||||||
tmpfile=$(tempfile)
|
|
||||||
if [[ $? -ne 0 ]]
|
if [[ $? -ne 0 ]]
|
||||||
then
|
then
|
||||||
echo "==================================================" 1>& 2
|
echo "==================================================" 1>& 2
|
||||||
|
|||||||
184
scripts/make_binary.sh
Executable file
184
scripts/make_binary.sh
Executable file
@ -0,0 +1,184 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
#
|
||||||
|
# Creates a self-contained binary distribution in the form of a tar.gz file
|
||||||
|
#
|
||||||
|
# Tue Jan 13 14:06:25 CET 2015
|
||||||
|
#
|
||||||
|
|
||||||
|
|
||||||
|
# Check the QPACKAGE_ROOT directory
|
||||||
|
if [[ -z ${QPACKAGE_ROOT} ]]
|
||||||
|
then
|
||||||
|
echo "The QPACKAGE_ROOT environment variable is not set."
|
||||||
|
echo "Please reload the quantum_package.rc file."
|
||||||
|
exit 1
|
||||||
|
fi
|
||||||
|
|
||||||
|
cd ${QPACKAGE_ROOT}
|
||||||
|
if [[ -f quantum_package.rc \
|
||||||
|
&& -f README.md \
|
||||||
|
&& -d src \
|
||||||
|
&& -d bin \
|
||||||
|
&& -d ocaml \
|
||||||
|
&& -d scripts ]]
|
||||||
|
then
|
||||||
|
head -1 README.md | grep "Quantum package" > /dev/null
|
||||||
|
if [[ $? -ne 0 ]]
|
||||||
|
then
|
||||||
|
echo "This doesn't look like a quantum_package directory (README.md)"
|
||||||
|
exit 1
|
||||||
|
fi
|
||||||
|
else
|
||||||
|
echo "This doesn't look like a quantum_package directory"
|
||||||
|
exit 1
|
||||||
|
fi
|
||||||
|
|
||||||
|
|
||||||
|
# Build all sources
|
||||||
|
for dir in ${QPACKAGE_ROOT}/{src,ocaml}
|
||||||
|
do
|
||||||
|
make -C ${dir}
|
||||||
|
if [[ $? -ne 0 ]]
|
||||||
|
then
|
||||||
|
echo "Error building ${dir}"
|
||||||
|
fi
|
||||||
|
done
|
||||||
|
|
||||||
|
|
||||||
|
# Copy the files in the static directory
|
||||||
|
QPACKAGE_STATIC=${QPACKAGE_ROOT}/quantum_package_static
|
||||||
|
|
||||||
|
function find_libs ()
|
||||||
|
{
|
||||||
|
for i in $@
|
||||||
|
do
|
||||||
|
ldd $i
|
||||||
|
done | sort | grep '/' | cut -d ' ' -f 3 | uniq
|
||||||
|
}
|
||||||
|
|
||||||
|
function find_exec ()
|
||||||
|
{
|
||||||
|
find ${QPACKAGE_ROOT}/$1 -perm /u+x -type f
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
#
|
||||||
|
echo "Creating root of static directory"
|
||||||
|
# ---------------------------------
|
||||||
|
|
||||||
|
rm -rf -- ${QPACKAGE_STATIC}
|
||||||
|
mkdir -p -- ${QPACKAGE_STATIC}/{bin,lib,data}
|
||||||
|
if [[ $? -ne 0 ]] ;
|
||||||
|
then
|
||||||
|
echo "Error creating ${QPACKAGE_STATIC}/{bin,lib,data,scripts}"
|
||||||
|
exit 1
|
||||||
|
fi
|
||||||
|
|
||||||
|
|
||||||
|
#
|
||||||
|
echo "Copying binary files"
|
||||||
|
# --------------------
|
||||||
|
|
||||||
|
FORTRAN_EXEC=$(find_exec src)
|
||||||
|
if [[ -z $FORTRAN_EXEC ]] ;
|
||||||
|
then
|
||||||
|
echo 'Error : No Fortran binaries found.'
|
||||||
|
exit 1
|
||||||
|
fi
|
||||||
|
|
||||||
|
OCAML_EXEC=$(find_exec ocaml | grep .native )
|
||||||
|
if [[ -z $OCAML_EXEC ]] ;
|
||||||
|
then
|
||||||
|
echo 'Error : No ocaml binaries found.'
|
||||||
|
exit 1
|
||||||
|
fi
|
||||||
|
|
||||||
|
cp -- ${FORTRAN_EXEC} ${OCAML_EXEC} ${QPACKAGE_STATIC}/bin
|
||||||
|
if [[ $? -ne 0 ]] ;
|
||||||
|
then
|
||||||
|
echo 'cp -- ${FORTRAN_EXEC} ${OCAML_EXEC} ${QPACKAGE_STATIC}/bin'
|
||||||
|
exit 1
|
||||||
|
fi
|
||||||
|
|
||||||
|
cd ${QPACKAGE_STATIC}/bin
|
||||||
|
for i in *.native
|
||||||
|
do
|
||||||
|
mv "$i" $(basename "$i" .native)
|
||||||
|
done
|
||||||
|
cd -
|
||||||
|
|
||||||
|
for i in ${FORTRAN_EXEC}
|
||||||
|
do
|
||||||
|
i=$(basename $i)
|
||||||
|
echo $i \$QPACKAGE_ROOT/bin/$i
|
||||||
|
done >> ${QPACKAGE_STATIC}/data/executables
|
||||||
|
|
||||||
|
#
|
||||||
|
echo "Copying dynamic libraries"
|
||||||
|
# --------------------------
|
||||||
|
|
||||||
|
MKL_LIBS=$(find_libs ${FORTRAN_EXEC} | grep libmkl | head -1)
|
||||||
|
MKL_LIBS=$(dirname ${MKL_LIBS})
|
||||||
|
MKL_LIBS=$(ls ${MKL_LIBS}/libmkl_{def,avx,avx2}.so)
|
||||||
|
ALL_LIBS=$(find_libs ${OCAML_EXEC} ${FORTRAN_EXEC})
|
||||||
|
cp -- ${ALL_LIBS} ${MKL_LIBS} ${QPACKAGE_STATIC}/lib
|
||||||
|
if [[ $? -ne 0 ]] ;
|
||||||
|
then
|
||||||
|
echo 'cp -- ${ALL_LIBS} ${MKL_LIBS} ${QPACKAGE_STATIC}/lib'
|
||||||
|
exit 1
|
||||||
|
fi
|
||||||
|
|
||||||
|
|
||||||
|
#
|
||||||
|
echo "Copying EMSL_Basis directory"
|
||||||
|
# ----------------------------
|
||||||
|
|
||||||
|
cp -r -- ${QPACKAGE_ROOT}/EMSL_Basis ${QPACKAGE_STATIC}/
|
||||||
|
if [[ $? -ne 0 ]] ;
|
||||||
|
then
|
||||||
|
echo 'cp -r -- ${QPACKAGE_ROOT}/EMSL_Basis ${QPACKAGE_STATIC}/'
|
||||||
|
exit 1
|
||||||
|
fi
|
||||||
|
|
||||||
|
|
||||||
|
#
|
||||||
|
echo "Copying scripts directory"
|
||||||
|
# -------------------------
|
||||||
|
|
||||||
|
cp -r -- ${QPACKAGE_ROOT}/scripts ${QPACKAGE_STATIC}/
|
||||||
|
if [[ $? -ne 0 ]] ;
|
||||||
|
then
|
||||||
|
echo 'cp -r -- ${QPACKAGE_ROOT}/scripts ${QPACKAGE_STATIC}/'
|
||||||
|
exit 1
|
||||||
|
fi
|
||||||
|
|
||||||
|
|
||||||
|
#
|
||||||
|
echo "Creating quantum_package.rc"
|
||||||
|
# ---------------------------
|
||||||
|
|
||||||
|
cat << EOF > ${QPACKAGE_STATIC}/quantum_package.rc
|
||||||
|
export QPACKAGE_ROOT=\$( cd \$(dirname "\${BASH_SOURCE}") ; pwd -P )
|
||||||
|
export LD_LIBRARY_PATH="\${QPACKAGE_ROOT}"/lib:\${LD_LIBRARY_PATH}
|
||||||
|
export LIBRARY_PATH="\${QPACKAGE_ROOT}"/lib:\${LIBRARY_PATH}
|
||||||
|
export PYTHONPATH="\${QPACKAGE_ROOT}"/scripts:\${PYTHONPATH}
|
||||||
|
export PATH="\${QPACKAGE_ROOT}"/scripts:\${PATH}
|
||||||
|
export PATH="\${QPACKAGE_ROOT}"/bin:\${PATH}
|
||||||
|
export PATH="\${QPACKAGE_ROOT}"/ocaml:\${PATH}
|
||||||
|
EOF
|
||||||
|
|
||||||
|
#exit 0
|
||||||
|
#
|
||||||
|
echo "Creating the archive"
|
||||||
|
# --------------------
|
||||||
|
|
||||||
|
tar -zcf "${QPACKAGE_STATIC}".tar.gz quantum_package_static && rm -rf -- "${QPACKAGE_STATIC}"
|
||||||
|
if [[ $? -ne 0 ]] ;
|
||||||
|
then
|
||||||
|
echo 'tar -zcf "${QPACKAGE_STATIC}".tar.gz "${QPACKAGE_STATIC}" && rm -rf -- "${QPACKAGE_STATIC}"'
|
||||||
|
exit 1
|
||||||
|
fi
|
||||||
|
|
||||||
|
echo "Done : ${QPACKAGE_STATIC}.tar.gz"
|
||||||
|
|
||||||
@ -8,13 +8,14 @@ BLUE="[34m"
|
|||||||
RED="[31m"
|
RED="[31m"
|
||||||
BLACK="(B[m"
|
BLACK="(B[m"
|
||||||
|
|
||||||
QPACKAGE_ROOT=${PWD}
|
QPACKAGE_ROOT="$( cd "$(dirname "$BASH_SOURCE")" ; pwd -P )"
|
||||||
|
|
||||||
if [[ -z ${IRPF90} ]] ;
|
|
||||||
|
if [[ -z "${IRPF90}" ]] ;
|
||||||
then
|
then
|
||||||
make irpf90
|
make irpf90
|
||||||
IRPF90=${QPACKAGE_ROOT}/bin/irpf90
|
IRPF90="${QPACKAGE_ROOT}"/bin/irpf90
|
||||||
if [[ ! -x ${IRPF90} ]]
|
if [[ ! -x "${IRPF90}" ]]
|
||||||
then
|
then
|
||||||
echo $RED "Error in IRPF90 installation" $BLACK
|
echo $RED "Error in IRPF90 installation" $BLACK
|
||||||
exit 1
|
exit 1
|
||||||
@ -28,18 +29,17 @@ then
|
|||||||
fi
|
fi
|
||||||
|
|
||||||
cat << EOF > quantum_package.rc
|
cat << EOF > quantum_package.rc
|
||||||
export IRPF90=${IRPF90}
|
export IRPF90="${IRPF90}"
|
||||||
export OCAMLBREW_BASE=${OCAMLBREW_BASE}
|
export OCAMLBREW_BASE="${OCAMLBREW_BASE}"
|
||||||
export QPACKAGE_ROOT=${QPACKAGE_ROOT}
|
export QPACKAGE_ROOT=\$( cd \$(dirname "\${BASH_SOURCE}") ; pwd -P )
|
||||||
export LD_LIBRARY_PATH="\${QPACKAGE_ROOT}/lib":\${LD_LIBRARY_PATH}
|
export LD_LIBRARY_PATH="\${QPACKAGE_ROOT}"/lib:\${LD_LIBRARY_PATH}
|
||||||
export LIBRARY_PATH="\${QPACKAGE_ROOT}/lib":\${LIBRARY_PATH}
|
export LIBRARY_PATH="\${QPACKAGE_ROOT}"/lib:\${LIBRARY_PATH}
|
||||||
export C_INCLUDE_PATH=\${QPACKAGE_ROOT}/include:\${C_INCLUDE_PATH}
|
export C_INCLUDE_PATH="\${QPACKAGE_ROOT}"/include:\${C_INCLUDE_PATH}
|
||||||
export PYTHONPATH=\${PYTHONPATH}:\${QPACKAGE_ROOT}/scripts
|
export PYTHONPATH=\${PYTHONPATH}:"\${QPACKAGE_ROOT}"/scripts
|
||||||
export PATH=\${PATH}:\${QPACKAGE_ROOT}/scripts
|
export PATH=\${PATH}:"\${QPACKAGE_ROOT}"/scripts
|
||||||
export PATH=\${PATH}:\${QPACKAGE_ROOT}/bin
|
export PATH=\${PATH}:"\${QPACKAGE_ROOT}"/bin
|
||||||
export PATH=\${PATH}:\${QPACKAGE_ROOT}/ocaml
|
export PATH=\${PATH}:"\${QPACKAGE_ROOT}"/ocaml
|
||||||
export QPACKAGE_CACHE_URL="http://qmcchem.ups-tlse.fr/files/scemama/quantum_package/cache"
|
source "\${QPACKAGE_ROOT}"/bin/irpman" &> /dev/null
|
||||||
source "\${QPACKAGE_ROOT}/bin/irpman" &> /dev/null
|
|
||||||
source "\${OCAMLBREW_BASE}"/ocaml-4*/etc/ocamlbrew.bashrc &> /dev/null
|
source "\${OCAMLBREW_BASE}"/ocaml-4*/etc/ocamlbrew.bashrc &> /dev/null
|
||||||
EOF
|
EOF
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user