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  • 00aa5b3cf5 Remove opam_installer.sh after installing Thomas Applencourt 2015-03-25 16:27:16 +0100
  • 7332f5c655 INPORTANT Add interface : output or interface : input in EZFIO.cfg Update INSTALL.md Clean ezfio_interface.py Thomas Applencourt 2015-03-25 15:26:53 +0100
  • 07f47915e8 Merge branch 'master' of https://github.com/LCPQ/quantum_package Manu 2015-03-25 12:10:50 +0100
  • 29143cbe0a Fixed bugs of DDCI Manu 2015-03-25 12:06:50 +0100
  • c8258a48bd Upgrade irpf90 Anthony Scemama 2015-03-25 11:42:15 +0100
  • ac80aba300 Update README.md Anthony Scemama 2015-03-25 11:31:42 +0100
  • 5e82d807cf Merge pull request #35 from scemama/master Anthony Scemama 2015-03-25 11:25:00 +0100
  • 4e852bf9a5 Fixed EZFIO.cfg Anthony Scemama 2015-03-25 10:54:17 +0100
  • 8748e8e3f4 FOrgot EZFIO.cfg Anthony Scemama 2015-03-25 09:30:46 +0100
  • a6367d4b57 Introduce ezfio_interface.py and EZFIO.cfg in Full_CI Anthony Scemama 2015-03-24 19:41:56 +0100
  • 5e0d3bc916 Merge pull request #34 from scemama/master Anthony Scemama 2015-03-24 17:48:33 +0100
  • 91cc681152 robot option in setup Anthony Scemama 2015-03-24 17:47:22 +0100
  • c073338486 Changed Ocaml Installer Anthony Scemama 2015-03-24 16:12:51 +0100
  • 85d611c1ba Compiles with gfortran. Closes #33 Anthony Scemama 2015-03-24 09:39:13 +0100
  • 6d1881d8f7 Merge branch 'master' of github.com:LCPQ/quantum_package Anthony Scemama 2015-03-23 17:19:08 +0100
  • 7015449031 Beginning work on CASINO interface Anthony Scemama 2015-03-23 17:18:48 +0100
  • c6cc9716fb add Ethylen_input_gamess.zip Manu 2015-03-23 11:20:43 +0100
  • 2b4c391c1d Cleaning of types in mo integrals Anthony Scemama 2015-03-22 20:48:32 +0100
  • 59045f3f73 Merge branch 'master' of github.com:LCPQ/quantum_package Anthony Scemama 2015-03-20 11:35:45 +0100
  • a094629601 Added Huckel guess and fixed compatibility with new EMSL Anthony Scemama 2015-03-20 11:21:26 +0100
  • 3f001ce4cf corrected DDCI Manu 2015-03-20 10:58:24 +0100
  • 695df46a77 Accelerated H_core guess O(N4) -> O(N3) Anthony Scemama 2015-03-20 09:03:50 +0100
  • 3205f83db0 Added SVD test program Anthony Scemama 2015-03-20 00:15:58 +0100
  • f4fe3c4035 Added SVD providers and routines Anthony Scemama 2015-03-20 00:15:34 +0100
  • 5c957cf1f2 Merged eginer-master Anthony Scemama 2015-03-19 21:14:52 +0100
  • 39bf2889ce Removed memory bottleneck in CISD SC2 Anthony Scemama 2015-03-19 14:08:26 +0100
  • 84bb97bcd7 some printing deleted Manu 2015-03-19 10:05:04 +0100
  • 61cb41d3f7 Merge branch 'master' of ssh://github.com/eginer/quantum_package Manu 2015-03-19 10:00:28 +0100
  • 02a811c66f src/Primitive_basis/README.rst Manu 2015-03-19 10:00:25 +0100
  • a2ecf2921f src/Molden/NEEDED_MODULES corrected Manu 2015-03-19 09:59:39 +0100
  • 6c7d94f403 Modification for new EMSL API (>=0.8.1) Anthony Scemama 2015-03-18 15:17:50 +0100
  • e700670de4 corrected NEEDED_MODULES in src Manu 2015-03-18 13:16:53 +0100
  • 31dc7cc641 add create_excitations.irp.f Manu 2015-03-18 11:38:55 +0100
  • f5315414b0 Merge branch 'master' of https://github.com/LCPQ/quantum_package Manu 2015-03-18 11:35:39 +0100
  • 6a6c197b9a updated NEEDED_MODULES in src repository Manu 2015-03-18 11:35:16 +0100
  • 17d7bda91c Cleaned output of CISD SC2 Anthony Scemama 2015-03-17 22:39:00 +0100
  • 1af704bd3f modified NEEDED_MODULES in Molden Manu 2015-03-17 11:50:43 +0100
  • a22d413bbd add README.rst for Primitive Basis Manu 2015-03-17 10:35:55 +0100
  • 73a373a45a modified NEEDED_MODUDLES for MP2 Manu 2015-03-17 10:34:30 +0100
  • 5313ec6f31 Merge branch 'master' of https://github.com/eginer/quantum_package Manu 2015-03-16 22:13:26 +0100
  • b68efe4aa4 NEEDED_MODULES in CID_selected Manu 2015-03-16 22:13:21 +0100
  • 80122070f0 Merge branch 'master' of ssh://github.com/eginer/quantum_package Manu 2015-03-16 21:48:55 +0100
  • 88dcd41fe3 add CID_selected NEEDED_MODULES Manu 2015-03-16 21:54:45 +0100
  • d1924d84de add CID_selected NEEDED_MODULES Manu 2015-03-16 21:46:44 +0100
  • 49fdb1a5bd add CID_SC2_selected NEEDED_MODULES Manu 2015-03-16 21:53:21 +0100
  • ce59b0b225 add options.irp.f and all_singles.ezfio_config Manu 2015-03-16 21:23:19 +0100
  • d0a794b8fe add H_apply.irp.f in All_singles Manu 2015-03-16 21:11:58 +0100
  • 178f7fe053 add cisd.ezfio_config in CISD_selected Manu 2015-03-16 20:54:25 +0100
  • ee82737ffc add options.irp.f in CISD_selected Manu 2015-03-16 20:51:47 +0100
  • d5e2510c42 change in H_apply.irp.f Manu 2015-03-16 20:45:10 +0100
  • 15a01b5558 move apply_mono from slater rules Manu 2015-03-16 20:37:47 +0100
  • b850bae629 forgot H_apply.irp.f in Full_ci Manu 2015-03-16 20:34:06 +0100
  • 3515cf953b Better estimated PT2 Anthony Scemama 2015-03-16 18:30:38 +0100
  • a4593d7e17 DDCI is working from scratch Manu 2015-03-16 17:33:37 +0100
  • 1291270ee9 modified minor things in DDCI Manu 2015-03-16 17:18:52 +0100
  • da3c059247 Add the possibility to avoid double excitations in the generate_h_apply.py Manu 2015-03-16 14:55:30 +0100
  • 0ac8bc5b0b add inact bitmask/virtual bitmasks and 2h-2p filter Manu 2015-03-16 14:39:31 +0100
  • 487ec77613 Added CAS_SD and generators_CAS Anthony Scemama 2015-03-02 13:58:00 +0100
  • b358afb610 Changed bitmask_reference to bitmask_cas Anthony Scemama 2015-03-02 12:06:31 +0100
  • c6886056b3 Bitmasks documentation Anthony Scemama 2015-03-02 10:36:22 +0100
  • 7a71170f5f Bitmasks documentation Anthony Scemama 2015-03-02 10:32:04 +0100
  • fa725b305e Bug when N_int > 4 corrected Anthony Scemama 2015-02-23 19:24:21 +0100
  • e37bc2c15f Added -c option in qp_edit to only check input. Anthony Scemama 2015-02-23 14:26:12 +0100
  • 3529950720 qp_set_frozen_core.py accepts 0 core MOs Anthony Scemama 2015-02-23 14:26:07 +0100
  • b7beac4557 Added var_pt2_ratio program to stop at a constant ratio variational/(variational+PT2) Anthony Scemama 2015-02-23 12:37:43 +0100
  • 3530cb67d1 Bug when saving excited states solevd Anthony Scemama 2015-02-12 16:36:41 +0100
  • cef49317a4 no bugs Manu 2015-02-03 14:38:28 +0100
  • d8a35d18c1 problems in selection : determinants enter twice Manu 2015-02-03 14:03:04 +0100
  • 9a60eb313f slater rules for alpha - beta works Manu 2015-02-02 17:50:11 +0100
  • f17e30891b change some names in delta_rho Manu 2015-02-02 16:49:12 +0100
  • 2aca124c72 Delta rho works in parallel Manu 2015-02-02 16:31:33 +0100
  • 1d66215c07 delta_rho is ok Manu 2015-02-02 14:09:15 +0100
  • a42c5e5101 add primitive basis in qp_convert.py Manu 2015-02-02 13:46:02 +0100
  • acbe7599ba Removed useless SOFT_TOUCH Anthony Scemama 2015-01-29 21:31:51 +0100
  • 7c19295a1a Some cleaning in the iterative selection procedure Manu 2015-01-29 16:36:40 +0100
  • 5018885368 average values of X, X^2 Manu 2015-01-27 14:35:57 +0100
  • 62bdc4948a Added qp_set_frozen_core.py Anthony Scemama 2015-01-23 17:32:31 +0100
  • 1307a21dae Bug in EMSL interface corrected Anthony Scemama 2015-01-23 16:53:06 +0100
  • 42dacb1405 Removed input_cis.ml Anthony Scemama 2015-01-19 16:41:21 +0100
  • 8ad5ab45fc Bug in irpf90 installation Anthony Scemama 2015-01-19 16:37:29 +0100
  • ead87c3b0f Install IRPF90 and EZFIO from LCPQ oprganization on GitHub Anthony Scemama 2015-01-19 16:11:36 +0100
  • 8721a6981c Install resultsFile Anthony Scemama 2015-01-19 15:45:05 +0100
  • 1dd9257ab8 Update install_ocaml.sh Anthony Scemama 2015-01-19 11:30:52 +0100
  • 21152ec0fc Update setup_environment.sh Anthony Scemama 2015-01-19 11:23:23 +0100
  • aec0bc01e7 Update README.rst Anthony Scemama 2015-01-19 11:13:28 +0100
  • f735a6f7c4 Added interface for NECI Anthony Scemama 2015-01-19 10:41:58 +0100
  • b16f2a7e48 Minor changes Anthony Scemama 2015-01-19 10:38:07 +0100
  • f6a5e40b6e 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 Anthony Scemama 2015-01-16 00:48:09 +0100
  • 4a470139d5 Removed useless stuff in data (old input files) Anthony Scemama 2015-01-15 16:44:55 +0100
  • 9676f62674 A lot of cleaning. Removed CIS_dressed. Anthony Scemama 2015-01-15 13:59:12 +0100
  • de8a8e7e9c Minor change Anthony Scemama 2015-01-12 19:24:05 +0100
  • a9fb9ddf31 Installation of zlib Anthony Scemama 2015-01-12 19:14:00 +0100
  • 0bd44eb5cc Installation of a static binary for curl Anthony Scemama 2015-01-12 18:39:28 +0100
  • dbe5d038d7 Forgot -p0 option to patch corrected Anthony Scemama 2015-01-12 17:30:39 +0100
  • bb56f87271 Skipping patch error corrected Anthony Scemama 2015-01-12 17:26:31 +0100
  • 1e60e9c920 Curl compiled by default with insecure SSL patch Anthony Scemama 2015-01-12 17:24:10 +0100
  • 1f9a128793 Added EMSL_local in qp_create.. Anthony Scemama 2015-01-12 16:58:22 +0100
  • 17ee86908f make -j NPROC Anthony Scemama 2015-01-11 21:40:04 +0100
  • 32ce5e46d0 make compiles everything Anthony Scemama 2015-01-11 20:28:33 +0100
  • d6e172ca4a Repaired SCF Anthony Scemama 2015-01-11 16:01:46 +0100