diff --git a/scripts/compilation/create_ninja_build.py b/scripts/compilation/create_ninja_build.py index 0eacd7e7..050ae09a 100755 --- a/scripts/compilation/create_ninja_build.py +++ b/scripts/compilation/create_ninja_build.py @@ -326,7 +326,7 @@ def ninja_irpf90_make_rule(): l_string += [""] l_string += ["rule build_irpf90.make"] - l_string += [" command = cd $module ; irpf90 $include_dir $irpf90_flag ; cd -"] + l_string += [" command = cd $module ; irpf90 $include_dir $irpf90_flag"] l_string += [" pool = irp_pool"] l_string += [""] @@ -384,6 +384,29 @@ def ninja_irpf90_make_build(l_all_needed_molule, return l_string +def ninja_readme_rule(): + + l_string = ["rule build_readme"] + l_string += [" command = cd $module ; update_README.py"] + l_string += [""] + + return l_string + + +def ninja_readme_build(path_module): + + path_irpf90_make = join(path_module.abs, "irpf90.make") + path_readme = join(path_module.abs, "README.rst") + + l_string = ["build {0}: build_readme {1}".format(path_readme, + path_irpf90_make)] + + l_string += [" module = {0}".format(path_module.abs)] + l_string += [""] + + return l_string + + # _ # / \ _ _. ._ _ | # \_/ (_ (_| | | | | @@ -416,7 +439,7 @@ def get_ml_file(l_util, l_qp): def ninja_ocaml_rule(): # Rule - cmd = " command = cd {0} ; make -j 1 $native ; touch $native; ln -sf $native $binary; cd -" + cmd = " command = cd {0} ; make -j 1 $native ; touch $native; ln -sf $native $binary" l_string = ["rule build_ocaml"] l_string += [cmd.format(qpackage_root_ocaml)] @@ -502,7 +525,7 @@ def get_program(path_module): def ninja_binary_rule(): # Rule l_string = ["rule build_binary"] - l_string += [" command = cd $module ; make -j 1 $binary ; touch $binary; cd -"] + l_string += [" command = cd $module ; make -j 1 $binary ; touch $binary"] l_string += [""] return l_string @@ -564,6 +587,7 @@ if __name__ == "__main__": l_string += ninja_symlink_rule() l_string += ninja_irpf90_make_rule() + l_string += ninja_readme_rule() l_string += ninja_binary_rule() @@ -584,9 +608,8 @@ if __name__ == "__main__": l_string += ninja_ezfio_config_build(l_ezfio_config) l_string += ninja_ezfio_build(l_ezfio_config, l_util) - l_qp = get_qp_file() - l_ml = get_ml_file(l_util, l_qp) - +# l_qp = get_qp_file() +# l_ml = get_ml_file(l_util, l_qp) # l_string += ninja_ml_build(l_util) # l_string += ninja_ocaml_build(l_qp, l_ml) @@ -613,6 +636,7 @@ if __name__ == "__main__": l_string += ninja_symlink_build(l_source, l_destination, module) l_string += ninja_irpf90_make_build(l_children, module, d_irp) + l_string += ninja_readme_build(module) # ninja_binary l_binary = get_program(module) diff --git a/scripts/module/update_README.py b/scripts/module/update_README.py index 34e9ddf1..21114ac8 100755 --- a/scripts/module/update_README.py +++ b/scripts/module/update_README.py @@ -17,7 +17,7 @@ import subprocess header = """ .. Do not edit this section. It was auto-generated from the -.. update_README.py. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. """ diff --git a/src/AOs/README.rst b/src/AOs/README.rst index b411cd20..b0399e38 100644 --- a/src/AOs/README.rst +++ b/src/AOs/README.rst @@ -28,7 +28,7 @@ Assumptions =========== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. * The AO coefficients in the EZFIO files are not necessarily normalized and are normalized after reading @@ -37,7 +37,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. .. image:: tree_dependancy.png @@ -48,7 +48,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. `ao_overlap `_ Overlap between atomic basis functions: diff --git a/src/Bitmask/README.rst b/src/Bitmask/README.rst index 4c73d802..e196304a 100644 --- a/src/Bitmask/README.rst +++ b/src/Bitmask/README.rst @@ -22,7 +22,7 @@ Assumptions =========== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. ``bit_kind_shift``, ``bit_kind_size`` and ``bit_kind`` are coherent: @@ -38,7 +38,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. .. image:: tree_dependancy.png @@ -48,7 +48,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. `is_a_two_holes_two_particles `_ Undocumented diff --git a/src/CAS_SD/README.rst b/src/CAS_SD/README.rst index 2a533523..1d647b26 100644 --- a/src/CAS_SD/README.rst +++ b/src/CAS_SD/README.rst @@ -11,7 +11,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. `full_ci `_ Undocumented @@ -22,7 +22,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. .. image:: tree_dependancy.png diff --git a/src/CID/README.rst b/src/CID/README.rst index b74099b5..7f7b9913 100644 --- a/src/CID/README.rst +++ b/src/CID/README.rst @@ -13,7 +13,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. .. image:: tree_dependancy.png @@ -24,7 +24,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. `cisd `_ Undocumented diff --git a/src/CID_SC2_selected/README.rst b/src/CID_SC2_selected/README.rst index 8227a14f..b2f9239c 100644 --- a/src/CID_SC2_selected/README.rst +++ b/src/CID_SC2_selected/README.rst @@ -6,7 +6,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. `cisd_sc2_selected `_ Undocumented @@ -17,7 +17,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. .. image:: tree_dependancy.png diff --git a/src/CID_selected/README.rst b/src/CID_selected/README.rst index 5ef3b185..a304f085 100644 --- a/src/CID_selected/README.rst +++ b/src/CID_selected/README.rst @@ -6,7 +6,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. `h_apply_cisd_selection `_ Undocumented @@ -20,7 +20,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. .. image:: tree_dependancy.png diff --git a/src/CIS/README.rst b/src/CIS/README.rst index f48ea5c1..bf36d5fd 100644 --- a/src/CIS/README.rst +++ b/src/CIS/README.rst @@ -6,7 +6,7 @@ Assumptions =========== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. * The molecular orbitals are assumed orthonormal @@ -15,7 +15,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. `cis `_ Undocumented @@ -29,7 +29,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. .. image:: tree_dependancy.png diff --git a/src/CISD/README.rst b/src/CISD/README.rst index b052b71f..9ed22089 100644 --- a/src/CISD/README.rst +++ b/src/CISD/README.rst @@ -13,7 +13,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. .. image:: tree_dependancy.png @@ -24,7 +24,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. `cisd `_ Undocumented diff --git a/src/CISD_SC2_selected/README.rst b/src/CISD_SC2_selected/README.rst index 40bf3bfc..700e0364 100644 --- a/src/CISD_SC2_selected/README.rst +++ b/src/CISD_SC2_selected/README.rst @@ -6,7 +6,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. `cisd_sc2_selected `_ Undocumented @@ -17,7 +17,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. .. image:: tree_dependancy.png diff --git a/src/CISD_selected/README.rst b/src/CISD_selected/README.rst index d2730f2b..a13a40ca 100644 --- a/src/CISD_selected/README.rst +++ b/src/CISD_selected/README.rst @@ -6,7 +6,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. `h_apply_cisd_selection `_ Undocumented @@ -20,7 +20,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. .. image:: tree_dependancy.png diff --git a/src/DDCI_selected/README.rst b/src/DDCI_selected/README.rst index d631d53a..b45863d9 100644 --- a/src/DDCI_selected/README.rst +++ b/src/DDCI_selected/README.rst @@ -6,7 +6,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. `full_ci `_ Undocumented @@ -17,7 +17,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. .. image:: tree_dependancy.png diff --git a/src/Determinants/README.rst b/src/Determinants/README.rst index a1f0b330..03796348 100644 --- a/src/Determinants/README.rst +++ b/src/Determinants/README.rst @@ -15,7 +15,7 @@ Assumptions =========== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. * The MOs are orthonormal * All the determinants have the same number of electrons @@ -30,7 +30,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. .. image:: tree_dependancy.png @@ -41,7 +41,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. `copy_h_apply_buffer_to_wf `_ Copies the H_apply buffer to psi_coef. diff --git a/src/Electrons/README.rst b/src/Electrons/README.rst index da93bf74..1c06efa1 100644 --- a/src/Electrons/README.rst +++ b/src/Electrons/README.rst @@ -10,7 +10,7 @@ Assumptions =========== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. * ``elec_num`` >= 0 * ``elec_alpha_num`` >= 0 @@ -22,7 +22,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. .. image:: tree_dependancy.png @@ -32,7 +32,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. `elec_alpha_num `_ Numbers of alpha ("up") , beta ("down") and total electrons diff --git a/src/Ezfio_files/README.rst b/src/Ezfio_files/README.rst index 4a4ce480..5ed83b26 100644 --- a/src/Ezfio_files/README.rst +++ b/src/Ezfio_files/README.rst @@ -9,7 +9,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. `ezfio_filename `_ Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment diff --git a/src/FCIdump/README.rst b/src/FCIdump/README.rst index 308982d5..83eb324d 100644 --- a/src/FCIdump/README.rst +++ b/src/FCIdump/README.rst @@ -8,7 +8,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. `fcidump `_ Undocumented @@ -19,7 +19,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. .. image:: tree_dependancy.png diff --git a/src/Full_CI/README.rst b/src/Full_CI/README.rst index 1186feb1..5f65ba1c 100644 --- a/src/Full_CI/README.rst +++ b/src/Full_CI/README.rst @@ -8,7 +8,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. `full_ci `_ Undocumented @@ -22,7 +22,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. .. image:: tree_dependancy.png diff --git a/src/Generators_CAS/README.rst b/src/Generators_CAS/README.rst index e489a995..0615b641 100644 --- a/src/Generators_CAS/README.rst +++ b/src/Generators_CAS/README.rst @@ -7,7 +7,7 @@ Assumptions =========== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. The active space is defined by the ``reference_bitmask``. @@ -16,7 +16,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. `n_det_generators `_ Number of generator detetrminants @@ -41,7 +41,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. .. image:: tree_dependancy.png diff --git a/src/Generators_full/README.rst b/src/Generators_full/README.rst index b9260a55..6325b143 100644 --- a/src/Generators_full/README.rst +++ b/src/Generators_full/README.rst @@ -9,7 +9,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. `degree_max_generators `_ Max degree of excitation (respect to HF) of the generators @@ -38,7 +38,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. .. image:: tree_dependancy.png diff --git a/src/Hartree_Fock/README.rst b/src/Hartree_Fock/README.rst index 0dc22710..7b17fb78 100644 --- a/src/Hartree_Fock/README.rst +++ b/src/Hartree_Fock/README.rst @@ -8,7 +8,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. update_README.py. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. .. image:: tree_dependancy.png @@ -19,7 +19,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. update_README.py. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. `ao_bi_elec_integral_alpha `_ Alpha Fock matrix in AO basis set diff --git a/src/Integrals_Bielec/README.rst b/src/Integrals_Bielec/README.rst index 7ec077b5..3cf4375f 100644 --- a/src/Integrals_Bielec/README.rst +++ b/src/Integrals_Bielec/README.rst @@ -14,7 +14,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. .. image:: tree_dependancy.png @@ -26,7 +26,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. `ao_bielec_integral `_ integral of the AO basis or (ij|kl) diff --git a/src/Integrals_Monoelec/README.rst b/src/Integrals_Monoelec/README.rst index 7ba2970f..e0c6dbb0 100644 --- a/src/Integrals_Monoelec/README.rst +++ b/src/Integrals_Monoelec/README.rst @@ -2,7 +2,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. .. image:: tree_dependancy.png @@ -13,7 +13,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. `ao_mono_elec_integral `_ array of the mono electronic hamiltonian on the AOs basis diff --git a/src/MOGuess/README.rst b/src/MOGuess/README.rst index 2427d23b..97533523 100644 --- a/src/MOGuess/README.rst +++ b/src/MOGuess/README.rst @@ -6,7 +6,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. .. image:: tree_dependancy.png @@ -16,7 +16,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. `h_core_guess `_ Undocumented diff --git a/src/MOs/README.rst b/src/MOs/README.rst index 577bf23c..fc232e3f 100644 --- a/src/MOs/README.rst +++ b/src/MOs/README.rst @@ -22,7 +22,7 @@ Assumptions =========== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. ASSUMPTONS ========== @@ -34,7 +34,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. .. image:: tree_dependancy.png @@ -45,7 +45,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. `cholesky_mo `_ Cholesky decomposition of AO Density matrix to diff --git a/src/MP2/README.rst b/src/MP2/README.rst index 73494ab2..5aba51de 100644 --- a/src/MP2/README.rst +++ b/src/MP2/README.rst @@ -6,7 +6,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. `mp2 `_ Undocumented @@ -17,7 +17,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. .. image:: tree_dependancy.png diff --git a/src/MRCC/README.rst b/src/MRCC/README.rst index 20ff8014..297930c1 100644 --- a/src/MRCC/README.rst +++ b/src/MRCC/README.rst @@ -6,7 +6,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. .. image:: tree_dependancy.png @@ -18,7 +18,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. `mrcc `_ Undocumented diff --git a/src/Molden/README.rst b/src/Molden/README.rst index ec738c9a..021d5e99 100644 --- a/src/Molden/README.rst +++ b/src/Molden/README.rst @@ -6,7 +6,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. `print_mos `_ Undocumented @@ -29,7 +29,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. .. image:: tree_dependancy.png diff --git a/src/Nuclei/README.rst b/src/Nuclei/README.rst index 7bdf017f..79d0494c 100644 --- a/src/Nuclei/README.rst +++ b/src/Nuclei/README.rst @@ -10,7 +10,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. .. image:: tree_dependancy.png @@ -20,7 +20,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. `element_name `_ Array of the name of element, sorted by nuclear charge (integer) diff --git a/src/Pseudo/README.rst b/src/Pseudo/README.rst index 284499d7..1fe16bd9 100644 --- a/src/Pseudo/README.rst +++ b/src/Pseudo/README.rst @@ -6,7 +6,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. @@ -14,7 +14,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. .. image:: tree_dependancy.png diff --git a/src/Selectors_full/README.rst b/src/Selectors_full/README.rst index 0ffabb6c..f9b14e33 100644 --- a/src/Selectors_full/README.rst +++ b/src/Selectors_full/README.rst @@ -6,7 +6,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. `coef_hf_selector `_ energy of correlation per determinant respect to the Hartree Fock determinant @@ -163,7 +163,7 @@ Needed Modules ============== .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. .. image:: tree_dependancy.png diff --git a/src/Utils/README.rst b/src/Utils/README.rst index e36ab45e..b750d0ec 100644 --- a/src/Utils/README.rst +++ b/src/Utils/README.rst @@ -8,7 +8,7 @@ Documentation ============= .. Do not edit this section. It was auto-generated from the -.. NEEDED_MODULES file. +.. update_README.py. `apply_rotation `_ Apply the rotation found by find_rotation