From acb6b7b16af7a39924c3bc204fda4dd509e9f73c Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Thu, 30 Apr 2015 17:36:36 +0200 Subject: [PATCH] Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES --- scripts/check_dependencies.sh | 4 +- scripts/clean_modules.sh | 2 +- .../module/only_children_to_all_genealogy.py | 108 ++++++++++++++++++ scripts/qp_include.sh | 4 +- scripts/update_README.py | 2 +- src/AOs/NEEDED_CHILDREN_MODULES | 1 + src/AOs/NEEDED_MODULES | 2 - src/AOs/README.rst | 3 - src/Bielec_integrals/NEEDED_CHILDREN_MODULES | 1 + src/Bielec_integrals/NEEDED_MODULES | 1 - src/Bielec_integrals/README.rst | 9 +- src/Bitmask/NEEDED_CHILDREN_MODULES | 1 + src/Bitmask/NEEDED_MODULES | 1 - src/Bitmask/README.rst | 6 - src/CAS_SD/NEEDED_CHILDREN_MODULES | 1 + src/CAS_SD/NEEDED_MODULES | 2 - src/CAS_SD/README.rst | 16 +-- src/CID/NEEDED_CHILDREN_MODULES | 1 + src/CID/NEEDED_MODULES | 3 - src/CID/README.rst | 13 --- src/CID_SC2_selected/NEEDED_CHILDREN_MODULES | 1 + src/CID_SC2_selected/NEEDED_MODULES | 2 - src/CID_SC2_selected/README.rst | 20 +--- src/CID_selected/NEEDED_CHILDREN_MODULES | 1 + src/CID_selected/NEEDED_MODULES | 2 - src/CID_selected/README.rst | 18 +-- src/CIS/NEEDED_CHILDREN_MODULES | 1 + src/CIS/NEEDED_MODULES | 2 - src/CIS/README.rst | 13 --- src/CISD/NEEDED_CHILDREN_MODULES | 1 + src/CISD/NEEDED_MODULES | 2 - src/CISD/README.rst | 13 --- src/CISD_SC2_selected/NEEDED_CHILDREN_MODULES | 1 + src/CISD_SC2_selected/NEEDED_MODULES | 2 - src/CISD_SC2_selected/README.rst | 18 --- src/CISD_selected/NEEDED_CHILDREN_MODULES | 1 + src/CISD_selected/NEEDED_MODULES | 2 - src/CISD_selected/README.rst | 18 +-- src/DDCI_selected/NEEDED_CHILDREN_MODULES | 1 + src/DDCI_selected/NEEDED_MODULES | 2 - src/DDCI_selected/README.rst | 16 +-- src/Determinants/NEEDED_CHILDREN_MODULES | 1 + src/Determinants/NEEDED_MODULES | 1 - src/Determinants/README.rst | 9 -- src/Electrons/NEEDED_CHILDREN_MODULES | 1 + src/Electrons/NEEDED_MODULES | 1 - src/Electrons/README.rst | 2 - .../NEEDED_CHILDREN_MODULES} | 0 src/Ezfio_files/NEEDED_MODULES | 0 src/Ezfio_files/README.rst | 1 + src/FCIdump/NEEDED_CHILDREN_MODULES | 1 + src/FCIdump/NEEDED_MODULES | 1 - src/FCIdump/README.rst | 10 -- src/Full_CI/NEEDED_CHILDREN_MODULES | 1 + src/Full_CI/NEEDED_MODULES | 2 - src/Full_CI/README.rst | 16 +-- src/Generators_CAS/NEEDED_CHILDREN_MODULES | 1 + src/Generators_CAS/NEEDED_MODULES | 1 - src/Generators_CAS/README.rst | 10 -- src/Generators_full/NEEDED_CHILDREN_MODULES | 1 + src/Generators_full/NEEDED_MODULES | 2 - src/Generators_full/README.rst | 11 -- .../NEEDED_CHILDREN_MODULES | 1 + src/Generators_restart/NEEDED_MODULES | 1 - src/Hartree_Fock/NEEDED_CHILDREN_MODULES | 1 + src/Hartree_Fock/NEEDED_MODULES | 1 - src/Hartree_Fock/README.rst | 9 -- src/MOGuess/NEEDED_CHILDREN_MODULES | 1 + src/MOGuess/NEEDED_MODULES | 1 - src/MOGuess/README.rst | 7 -- src/MOs/NEEDED_CHILDREN_MODULES | 1 + src/MOs/NEEDED_MODULES | 3 - src/MOs/README.rst | 4 - src/MP2/NEEDED_CHILDREN_MODULES | 1 + src/MP2/NEEDED_MODULES | 2 - src/MP2/README.rst | 14 --- src/MRCC/NEEDED_CHILDREN_MODULES | 1 + src/MRCC/NEEDED_MODULES | 2 - src/MRCC/README.rst | 16 +-- src/Makefile.common | 8 +- src/Molden/NEEDED_CHILDREN_MODULES | 1 + src/Molden/NEEDED_MODULES | 1 - src/Molden/README.rst | 6 - src/MonoInts/NEEDED_CHILDREN_MODULES | 1 + src/MonoInts/NEEDED_MODULES | 1 - src/MonoInts/README.rst | 6 - src/Nuclei/NEEDED_CHILDREN_MODULES | 1 + src/Nuclei/NEEDED_MODULES | 1 - src/Nuclei/README.rst | 2 - src/Output/NEEDED_CHILDREN_MODULES | 1 + src/Output/NEEDED_MODULES | 1 - src/Output/README.rst | 2 +- src/Perturbation/NEEDED_CHILDREN_MODULES | 1 + src/Perturbation/NEEDED_MODULES | 2 - src/Properties/NEEDED_CHILDREN_MODULES | 1 + src/Properties/NEEDED_MODULES | 1 - src/Selectors_full/NEEDED_CHILDREN_MODULES | 1 + src/Selectors_full/NEEDED_MODULES | 2 - src/Selectors_full/README.rst | 11 -- .../NEEDED_CHILDREN_MODULES | 1 + src/Selectors_no_sorted/NEEDED_MODULES | 1 - src/SingleRefMethod/NEEDED_CHILDREN_MODULES | 1 + src/SingleRefMethod/NEEDED_MODULES | 1 - src/Utils/NEEDED_CHILDREN_MODULES | 1 + 104 files changed, 162 insertions(+), 351 deletions(-) create mode 100755 scripts/module/only_children_to_all_genealogy.py create mode 100644 src/AOs/NEEDED_CHILDREN_MODULES delete mode 100644 src/AOs/NEEDED_MODULES create mode 100644 src/Bielec_integrals/NEEDED_CHILDREN_MODULES delete mode 100644 src/Bielec_integrals/NEEDED_MODULES create mode 100644 src/Bitmask/NEEDED_CHILDREN_MODULES delete mode 100644 src/Bitmask/NEEDED_MODULES create mode 100644 src/CAS_SD/NEEDED_CHILDREN_MODULES delete mode 100644 src/CAS_SD/NEEDED_MODULES create mode 100644 src/CID/NEEDED_CHILDREN_MODULES delete mode 100644 src/CID/NEEDED_MODULES create mode 100644 src/CID_SC2_selected/NEEDED_CHILDREN_MODULES delete mode 100644 src/CID_SC2_selected/NEEDED_MODULES create mode 100644 src/CID_selected/NEEDED_CHILDREN_MODULES delete mode 100644 src/CID_selected/NEEDED_MODULES create mode 100644 src/CIS/NEEDED_CHILDREN_MODULES delete mode 100644 src/CIS/NEEDED_MODULES create mode 100644 src/CISD/NEEDED_CHILDREN_MODULES delete mode 100644 src/CISD/NEEDED_MODULES create mode 100644 src/CISD_SC2_selected/NEEDED_CHILDREN_MODULES delete mode 100644 src/CISD_SC2_selected/NEEDED_MODULES create mode 100644 src/CISD_selected/NEEDED_CHILDREN_MODULES delete mode 100644 src/CISD_selected/NEEDED_MODULES create mode 100644 src/DDCI_selected/NEEDED_CHILDREN_MODULES delete mode 100644 src/DDCI_selected/NEEDED_MODULES create mode 100644 src/Determinants/NEEDED_CHILDREN_MODULES delete mode 100644 src/Determinants/NEEDED_MODULES create mode 100644 src/Electrons/NEEDED_CHILDREN_MODULES delete mode 100644 src/Electrons/NEEDED_MODULES rename src/{Utils/NEEDED_MODULES => Ezfio_files/NEEDED_CHILDREN_MODULES} (100%) delete mode 100644 src/Ezfio_files/NEEDED_MODULES create mode 100644 src/FCIdump/NEEDED_CHILDREN_MODULES delete mode 100644 src/FCIdump/NEEDED_MODULES create mode 100644 src/Full_CI/NEEDED_CHILDREN_MODULES delete mode 100644 src/Full_CI/NEEDED_MODULES create mode 100644 src/Generators_CAS/NEEDED_CHILDREN_MODULES delete mode 100644 src/Generators_CAS/NEEDED_MODULES create mode 100644 src/Generators_full/NEEDED_CHILDREN_MODULES delete mode 100644 src/Generators_full/NEEDED_MODULES create mode 100644 src/Generators_restart/NEEDED_CHILDREN_MODULES delete mode 100644 src/Generators_restart/NEEDED_MODULES create mode 100644 src/Hartree_Fock/NEEDED_CHILDREN_MODULES delete mode 100644 src/Hartree_Fock/NEEDED_MODULES create mode 100644 src/MOGuess/NEEDED_CHILDREN_MODULES delete mode 100644 src/MOGuess/NEEDED_MODULES create mode 100644 src/MOs/NEEDED_CHILDREN_MODULES delete mode 100644 src/MOs/NEEDED_MODULES create mode 100644 src/MP2/NEEDED_CHILDREN_MODULES delete mode 100644 src/MP2/NEEDED_MODULES create mode 100644 src/MRCC/NEEDED_CHILDREN_MODULES delete mode 100644 src/MRCC/NEEDED_MODULES create mode 100644 src/Molden/NEEDED_CHILDREN_MODULES delete mode 100644 src/Molden/NEEDED_MODULES create mode 100644 src/MonoInts/NEEDED_CHILDREN_MODULES delete mode 100644 src/MonoInts/NEEDED_MODULES create mode 100644 src/Nuclei/NEEDED_CHILDREN_MODULES delete mode 100644 src/Nuclei/NEEDED_MODULES create mode 100644 src/Output/NEEDED_CHILDREN_MODULES delete mode 100644 src/Output/NEEDED_MODULES create mode 100644 src/Perturbation/NEEDED_CHILDREN_MODULES delete mode 100644 src/Perturbation/NEEDED_MODULES create mode 100644 src/Properties/NEEDED_CHILDREN_MODULES delete mode 100644 src/Properties/NEEDED_MODULES create mode 100644 src/Selectors_full/NEEDED_CHILDREN_MODULES delete mode 100644 src/Selectors_full/NEEDED_MODULES create mode 100644 src/Selectors_no_sorted/NEEDED_CHILDREN_MODULES delete mode 100644 src/Selectors_no_sorted/NEEDED_MODULES create mode 100644 src/SingleRefMethod/NEEDED_CHILDREN_MODULES delete mode 100644 src/SingleRefMethod/NEEDED_MODULES create mode 100644 src/Utils/NEEDED_CHILDREN_MODULES diff --git a/scripts/check_dependencies.sh b/scripts/check_dependencies.sh index f21dbc40..e1149d2d 100755 --- a/scripts/check_dependencies.sh +++ b/scripts/check_dependencies.sh @@ -25,7 +25,7 @@ fi if [[ $1 == "-" ]] then - COMMAND_LINE=$(cat NEEDED_MODULES) + COMMAND_LINE=$(only_children_to_all_genealogy.py NEEDED_MODULES) else COMMAND_LINE=$(unique_list $@) fi @@ -44,7 +44,7 @@ DEPS_LONG="" for i in $COMMAND_LINE do DEPS_LONG+=" $i " - DEPS_LONG+=$(cat "${QPACKAGE_ROOT}/src/${i}/NEEDED_MODULES") + DEPS_LONG+=$(only_children_to_all_genealogy.py "${QPACKAGE_ROOT}/src/${i}/NEEDED_MODULES") done DEPS=$(unique_list $DEPS_LONG) diff --git a/scripts/clean_modules.sh b/scripts/clean_modules.sh index 452724f2..e51bbede 100755 --- a/scripts/clean_modules.sh +++ b/scripts/clean_modules.sh @@ -13,7 +13,7 @@ source ${QPACKAGE_ROOT}/scripts/qp_include.sh function do_clean() { rm -rf -- \ - IRPF90_temp IRPF90_man Makefile.depend $(cat NEEDED_MODULES) include \ + IRPF90_temp IRPF90_man Makefile.depend $(only_children_to_all_genealogy.py) include \ ezfio_interface.irp.f irpf90.make irpf90_entities tags $(ls_exe) *.mod } diff --git a/scripts/module/only_children_to_all_genealogy.py b/scripts/module/only_children_to_all_genealogy.py new file mode 100755 index 00000000..ecc6054e --- /dev/null +++ b/scripts/module/only_children_to_all_genealogy.py @@ -0,0 +1,108 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +import os +import os.path + +dir_ = '/home/razoa/quantum_package/src' + + +def get_dict_genealogy(all_children=False): + + d_ref = dict() + + for o in os.listdir(dir_): + + try: + with open(os.path.join(dir_, o, "NEEDED_CHILDREN_MODULES"), "r") as f: + l_children = f.read().split() + except IOError: + pass + else: + d_ref[o] = l_children + + if all_children: + for module in d_ref: + d_ref[module] = get_all_children(d_ref, d_ref[module], []) + + return d_ref + + +def module_children_to_all(d_ref,path): + + if not path: + dir_ = os.getcwd() + path = os.path.join(dir_, "NEEDED_CHILDREN_MODULES") + + try: + with open(path, "r") as f: + l_children = f.read().split() + except IOError: + return [] + else: + needed_module = l_children + for module in l_children: + + for children in get_all_children(d_ref, d_ref[module], []): + if children not in needed_module: + needed_module.append(children) + + return needed_module + + +def get_all_children(d_ref, l_module, l=[]): + """ + From a d_ref (who containt all the data --flatter or not-- create + an flatten list who contain all the children + """ + for module in l_module: + if module not in l: + l.append(module) + get_all_children(d_ref, d_ref[module], l) + + return list(set(l)) + + +def reduce_(d_ref, name): + + """ + Take a big list and try to find the lower parent + available + """ + import itertools + + a = sorted(get_all_children(d_ref[name])) + + for i in xrange(len(d_ref)): + for c in itertools.combinations(d_ref, i): + + l = [] + b = sorted(get_all_children(c, l)) + + if a == b: + return c + +#for i in sorted(d_ref): +# print i, reduce_(i) +# + +if __name__ == '__main__': + import sys + + try: + path = sys.argv[1] + except IndexError: + path = None + + d_ref = get_dict_genealogy() + + l_all_needed_molule = module_children_to_all(d_ref, path) + print " ".join(sorted(l_all_needed_molule)) + +# print d_ref +# +# d_ref = get_dict_genealogy(True) +# +# print d_ref +# +# module_hl_to_ll(d_ref) diff --git a/scripts/qp_include.sh b/scripts/qp_include.sh index 467baca8..04cc6a17 100644 --- a/scripts/qp_include.sh +++ b/scripts/qp_include.sh @@ -35,9 +35,9 @@ function check_current_dir_is_module() exit -1 fi } -if [[ -f NEEDED_MODULES ]] +if [[ -f NEEDED_CHILDREN_MODULES ]] then - NEEDED_MODULES=$(cat NEEDED_MODULES) + NEEDED_MODULES=$(only_children_to_all_genealogy.py) fi # List of executables in the current directory diff --git a/scripts/update_README.py b/scripts/update_README.py index 0f32404d..177d57a4 100755 --- a/scripts/update_README.py +++ b/scripts/update_README.py @@ -83,7 +83,7 @@ def update_needed(data): """Read the NEEDED_MODULES file, and replace the data with it. Create the links to the GitHub pages.""" - file = open('NEEDED_MODULES', 'r') + file = open('NEEDED_CHILDREN_MODULES', 'r') modules = file.read() file.close() diff --git a/src/AOs/NEEDED_CHILDREN_MODULES b/src/AOs/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..2c80725f --- /dev/null +++ b/src/AOs/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Nuclei diff --git a/src/AOs/NEEDED_MODULES b/src/AOs/NEEDED_MODULES deleted file mode 100644 index 9f7ccbcc..00000000 --- a/src/AOs/NEEDED_MODULES +++ /dev/null @@ -1,2 +0,0 @@ -Ezfio_files Nuclei Output Utils - diff --git a/src/AOs/README.rst b/src/AOs/README.rst index f9f81f5f..1507d56c 100644 --- a/src/AOs/README.rst +++ b/src/AOs/README.rst @@ -39,10 +39,7 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -* `Ezfio_files `_ * `Nuclei `_ -* `Output `_ -* `Utils `_ Documentation ============= diff --git a/src/Bielec_integrals/NEEDED_CHILDREN_MODULES b/src/Bielec_integrals/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..24979463 --- /dev/null +++ b/src/Bielec_integrals/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +MonoInts Bitmask diff --git a/src/Bielec_integrals/NEEDED_MODULES b/src/Bielec_integrals/NEEDED_MODULES deleted file mode 100644 index 5f709ce4..00000000 --- a/src/Bielec_integrals/NEEDED_MODULES +++ /dev/null @@ -1 +0,0 @@ -AOs Bitmask Electrons Ezfio_files MOs Nuclei Output Utils MonoInts diff --git a/src/Bielec_integrals/README.rst b/src/Bielec_integrals/README.rst index 38dc9e96..6e17f2b7 100644 --- a/src/Bielec_integrals/README.rst +++ b/src/Bielec_integrals/README.rst @@ -16,15 +16,8 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -* `AOs `_ -* `Bitmask `_ -* `Electrons `_ -* `Ezfio_files `_ -* `MOs `_ -* `Nuclei `_ -* `Output `_ -* `Utils `_ * `MonoInts `_ +* `Bitmask `_ Documentation ============= diff --git a/src/Bitmask/NEEDED_CHILDREN_MODULES b/src/Bitmask/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..b936db90 --- /dev/null +++ b/src/Bitmask/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +MOs diff --git a/src/Bitmask/NEEDED_MODULES b/src/Bitmask/NEEDED_MODULES deleted file mode 100644 index 190f8c6e..00000000 --- a/src/Bitmask/NEEDED_MODULES +++ /dev/null @@ -1 +0,0 @@ -AOs Electrons Ezfio_files MOs Nuclei Output Utils diff --git a/src/Bitmask/README.rst b/src/Bitmask/README.rst index b8e3aa57..395efc52 100644 --- a/src/Bitmask/README.rst +++ b/src/Bitmask/README.rst @@ -40,13 +40,7 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -* `AOs `_ -* `Electrons `_ -* `Ezfio_files `_ * `MOs `_ -* `Nuclei `_ -* `Output `_ -* `Utils `_ Documentation ============= diff --git a/src/CAS_SD/NEEDED_CHILDREN_MODULES b/src/CAS_SD/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..f7264a0f --- /dev/null +++ b/src/CAS_SD/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Perturbation Selectors_full Generators_CAS diff --git a/src/CAS_SD/NEEDED_MODULES b/src/CAS_SD/NEEDED_MODULES deleted file mode 100644 index f20d16a0..00000000 --- a/src/CAS_SD/NEEDED_MODULES +++ /dev/null @@ -1,2 +0,0 @@ -AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Generators_CAS Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils - diff --git a/src/CAS_SD/README.rst b/src/CAS_SD/README.rst index 0b3293d5..2e56e56e 100644 --- a/src/CAS_SD/README.rst +++ b/src/CAS_SD/README.rst @@ -24,21 +24,7 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -* `AOs `_ -* `Bielec_integrals `_ -* `Bitmask `_ -* `Determinants `_ -* `Electrons `_ -* `Ezfio_files `_ -* `Generators_CAS `_ -* `Hartree_Fock `_ -* `MOGuess `_ -* `MonoInts `_ -* `MOs `_ -* `Nuclei `_ -* `Output `_ * `Perturbation `_ -* `Properties `_ * `Selectors_full `_ -* `Utils `_ +* `Generators_CAS `_ diff --git a/src/CID/NEEDED_CHILDREN_MODULES b/src/CID/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..afc8cfd4 --- /dev/null +++ b/src/CID/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Selectors_full SingleRefMethod diff --git a/src/CID/NEEDED_MODULES b/src/CID/NEEDED_MODULES deleted file mode 100644 index f7a1831f..00000000 --- a/src/CID/NEEDED_MODULES +++ /dev/null @@ -1,3 +0,0 @@ -AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils - - diff --git a/src/CID/README.rst b/src/CID/README.rst index 47cbc40b..5d2fa851 100644 --- a/src/CID/README.rst +++ b/src/CID/README.rst @@ -15,21 +15,8 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -* `AOs `_ -* `Bielec_integrals `_ -* `Bitmask `_ -* `Determinants `_ -* `Electrons `_ -* `Ezfio_files `_ -* `Hartree_Fock `_ -* `MOGuess `_ -* `MonoInts `_ -* `MOs `_ -* `Nuclei `_ -* `Output `_ * `Selectors_full `_ * `SingleRefMethod `_ -* `Utils `_ Documentation ============= diff --git a/src/CID_SC2_selected/NEEDED_CHILDREN_MODULES b/src/CID_SC2_selected/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..7be053d7 --- /dev/null +++ b/src/CID_SC2_selected/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +CID_selected diff --git a/src/CID_SC2_selected/NEEDED_MODULES b/src/CID_SC2_selected/NEEDED_MODULES deleted file mode 100644 index 67f77e87..00000000 --- a/src/CID_SC2_selected/NEEDED_MODULES +++ /dev/null @@ -1,2 +0,0 @@ -AOs Bielec_integrals Bitmask CISD CISD_selected Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils - diff --git a/src/CID_SC2_selected/README.rst b/src/CID_SC2_selected/README.rst index 37680ebb..ec9e7a3f 100644 --- a/src/CID_SC2_selected/README.rst +++ b/src/CID_SC2_selected/README.rst @@ -19,23 +19,5 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -* `AOs `_ -* `Bielec_integrals `_ -* `Bitmask `_ -* `CISD `_ -* `CISD_selected `_ -* `Determinants `_ -* `Electrons `_ -* `Ezfio_files `_ -* `Hartree_Fock `_ -* `MOGuess `_ -* `MonoInts `_ -* `MOs `_ -* `Nuclei `_ -* `Output `_ -* `Perturbation `_ -* `Properties `_ -* `Selectors_full `_ -* `SingleRefMethod `_ -* `Utils `_ +* `CID_selected `_ diff --git a/src/CID_selected/NEEDED_CHILDREN_MODULES b/src/CID_selected/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..1e0c52c2 --- /dev/null +++ b/src/CID_selected/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Perturbation CID diff --git a/src/CID_selected/NEEDED_MODULES b/src/CID_selected/NEEDED_MODULES deleted file mode 100644 index ca89c5f3..00000000 --- a/src/CID_selected/NEEDED_MODULES +++ /dev/null @@ -1,2 +0,0 @@ -AOs Bielec_integrals Bitmask CISD Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils - diff --git a/src/CID_selected/README.rst b/src/CID_selected/README.rst index d8f054ac..50cc701f 100644 --- a/src/CID_selected/README.rst +++ b/src/CID_selected/README.rst @@ -22,22 +22,6 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -* `AOs `_ -* `Bielec_integrals `_ -* `Bitmask `_ -* `CISD `_ -* `Determinants `_ -* `Electrons `_ -* `Ezfio_files `_ -* `Hartree_Fock `_ -* `MOGuess `_ -* `MonoInts `_ -* `MOs `_ -* `Nuclei `_ -* `Output `_ * `Perturbation `_ -* `Properties `_ -* `Selectors_full `_ -* `SingleRefMethod `_ -* `Utils `_ +* `CID `_ diff --git a/src/CIS/NEEDED_CHILDREN_MODULES b/src/CIS/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..afc8cfd4 --- /dev/null +++ b/src/CIS/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Selectors_full SingleRefMethod diff --git a/src/CIS/NEEDED_MODULES b/src/CIS/NEEDED_MODULES deleted file mode 100644 index 5cdee2e5..00000000 --- a/src/CIS/NEEDED_MODULES +++ /dev/null @@ -1,2 +0,0 @@ -AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils - diff --git a/src/CIS/README.rst b/src/CIS/README.rst index 59558a31..e3b2478a 100644 --- a/src/CIS/README.rst +++ b/src/CIS/README.rst @@ -31,19 +31,6 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -* `AOs `_ -* `Bielec_integrals `_ -* `Bitmask `_ -* `Determinants `_ -* `Electrons `_ -* `Ezfio_files `_ -* `Hartree_Fock `_ -* `MOGuess `_ -* `MonoInts `_ -* `MOs `_ -* `Nuclei `_ -* `Output `_ * `Selectors_full `_ * `SingleRefMethod `_ -* `Utils `_ diff --git a/src/CISD/NEEDED_CHILDREN_MODULES b/src/CISD/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..afc8cfd4 --- /dev/null +++ b/src/CISD/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Selectors_full SingleRefMethod diff --git a/src/CISD/NEEDED_MODULES b/src/CISD/NEEDED_MODULES deleted file mode 100644 index 5cdee2e5..00000000 --- a/src/CISD/NEEDED_MODULES +++ /dev/null @@ -1,2 +0,0 @@ -AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full SingleRefMethod Utils - diff --git a/src/CISD/README.rst b/src/CISD/README.rst index bcf7aee2..68ab4cfb 100644 --- a/src/CISD/README.rst +++ b/src/CISD/README.rst @@ -15,21 +15,8 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -* `AOs `_ -* `Bielec_integrals `_ -* `Bitmask `_ -* `Determinants `_ -* `Electrons `_ -* `Ezfio_files `_ -* `Hartree_Fock `_ -* `MOGuess `_ -* `MonoInts `_ -* `MOs `_ -* `Nuclei `_ -* `Output `_ * `Selectors_full `_ * `SingleRefMethod `_ -* `Utils `_ Documentation ============= diff --git a/src/CISD_SC2_selected/NEEDED_CHILDREN_MODULES b/src/CISD_SC2_selected/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..fa61747b --- /dev/null +++ b/src/CISD_SC2_selected/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +CISD_selected diff --git a/src/CISD_SC2_selected/NEEDED_MODULES b/src/CISD_SC2_selected/NEEDED_MODULES deleted file mode 100644 index 67f77e87..00000000 --- a/src/CISD_SC2_selected/NEEDED_MODULES +++ /dev/null @@ -1,2 +0,0 @@ -AOs Bielec_integrals Bitmask CISD CISD_selected Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils - diff --git a/src/CISD_SC2_selected/README.rst b/src/CISD_SC2_selected/README.rst index 915c85f1..b4f4fac1 100644 --- a/src/CISD_SC2_selected/README.rst +++ b/src/CISD_SC2_selected/README.rst @@ -19,23 +19,5 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -* `AOs `_ -* `Bielec_integrals `_ -* `Bitmask `_ -* `CISD `_ * `CISD_selected `_ -* `Determinants `_ -* `Electrons `_ -* `Ezfio_files `_ -* `Hartree_Fock `_ -* `MOGuess `_ -* `MonoInts `_ -* `MOs `_ -* `Nuclei `_ -* `Output `_ -* `Perturbation `_ -* `Properties `_ -* `Selectors_full `_ -* `SingleRefMethod `_ -* `Utils `_ diff --git a/src/CISD_selected/NEEDED_CHILDREN_MODULES b/src/CISD_selected/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..2b104007 --- /dev/null +++ b/src/CISD_selected/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Perturbation CISD diff --git a/src/CISD_selected/NEEDED_MODULES b/src/CISD_selected/NEEDED_MODULES deleted file mode 100644 index ca89c5f3..00000000 --- a/src/CISD_selected/NEEDED_MODULES +++ /dev/null @@ -1,2 +0,0 @@ -AOs Bielec_integrals Bitmask CISD Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils - diff --git a/src/CISD_selected/README.rst b/src/CISD_selected/README.rst index e2b6989e..a72c5a21 100644 --- a/src/CISD_selected/README.rst +++ b/src/CISD_selected/README.rst @@ -28,22 +28,6 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -* `AOs `_ -* `Bielec_integrals `_ -* `Bitmask `_ -* `CISD `_ -* `Determinants `_ -* `Electrons `_ -* `Ezfio_files `_ -* `Hartree_Fock `_ -* `MOGuess `_ -* `MonoInts `_ -* `MOs `_ -* `Nuclei `_ -* `Output `_ * `Perturbation `_ -* `Properties `_ -* `Selectors_full `_ -* `SingleRefMethod `_ -* `Utils `_ +* `CISD `_ diff --git a/src/DDCI_selected/NEEDED_CHILDREN_MODULES b/src/DDCI_selected/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..f7264a0f --- /dev/null +++ b/src/DDCI_selected/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Perturbation Selectors_full Generators_CAS diff --git a/src/DDCI_selected/NEEDED_MODULES b/src/DDCI_selected/NEEDED_MODULES deleted file mode 100644 index f20d16a0..00000000 --- a/src/DDCI_selected/NEEDED_MODULES +++ /dev/null @@ -1,2 +0,0 @@ -AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Generators_CAS Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils - diff --git a/src/DDCI_selected/README.rst b/src/DDCI_selected/README.rst index 2b5823c7..9cfdbefa 100644 --- a/src/DDCI_selected/README.rst +++ b/src/DDCI_selected/README.rst @@ -19,21 +19,7 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -* `AOs `_ -* `Bielec_integrals `_ -* `Bitmask `_ -* `Determinants `_ -* `Electrons `_ -* `Ezfio_files `_ -* `Generators_CAS `_ -* `Hartree_Fock `_ -* `MOGuess `_ -* `MonoInts `_ -* `MOs `_ -* `Nuclei `_ -* `Output `_ * `Perturbation `_ -* `Properties `_ * `Selectors_full `_ -* `Utils `_ +* `Generators_CAS `_ diff --git a/src/Determinants/NEEDED_CHILDREN_MODULES b/src/Determinants/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..afc397de --- /dev/null +++ b/src/Determinants/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Bielec_integrals diff --git a/src/Determinants/NEEDED_MODULES b/src/Determinants/NEEDED_MODULES deleted file mode 100644 index 824c75ed..00000000 --- a/src/Determinants/NEEDED_MODULES +++ /dev/null @@ -1 +0,0 @@ -AOs Bielec_integrals Bitmask Electrons Ezfio_files MonoInts MOs Nuclei Output Utils diff --git a/src/Determinants/README.rst b/src/Determinants/README.rst index 445c8b5e..039238c8 100644 --- a/src/Determinants/README.rst +++ b/src/Determinants/README.rst @@ -32,16 +32,7 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -* `AOs `_ * `Bielec_integrals `_ -* `Bitmask `_ -* `Electrons `_ -* `Ezfio_files `_ -* `MonoInts `_ -* `MOs `_ -* `Nuclei `_ -* `Output `_ -* `Utils `_ Documentation ============= diff --git a/src/Electrons/NEEDED_CHILDREN_MODULES b/src/Electrons/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..83260f86 --- /dev/null +++ b/src/Electrons/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Output diff --git a/src/Electrons/NEEDED_MODULES b/src/Electrons/NEEDED_MODULES deleted file mode 100644 index e9594555..00000000 --- a/src/Electrons/NEEDED_MODULES +++ /dev/null @@ -1 +0,0 @@ -Ezfio_files Output Utils diff --git a/src/Electrons/README.rst b/src/Electrons/README.rst index ffd6d21b..e71a552d 100644 --- a/src/Electrons/README.rst +++ b/src/Electrons/README.rst @@ -24,9 +24,7 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -* `Ezfio_files `_ * `Output `_ -* `Utils `_ Documentation ============= diff --git a/src/Utils/NEEDED_MODULES b/src/Ezfio_files/NEEDED_CHILDREN_MODULES similarity index 100% rename from src/Utils/NEEDED_MODULES rename to src/Ezfio_files/NEEDED_CHILDREN_MODULES diff --git a/src/Ezfio_files/NEEDED_MODULES b/src/Ezfio_files/NEEDED_MODULES deleted file mode 100644 index e69de29b..00000000 diff --git a/src/Ezfio_files/README.rst b/src/Ezfio_files/README.rst index 274eff11..e0ef23da 100644 --- a/src/Ezfio_files/README.rst +++ b/src/Ezfio_files/README.rst @@ -30,3 +30,4 @@ Documentation + diff --git a/src/FCIdump/NEEDED_CHILDREN_MODULES b/src/FCIdump/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..aae89501 --- /dev/null +++ b/src/FCIdump/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Determinants diff --git a/src/FCIdump/NEEDED_MODULES b/src/FCIdump/NEEDED_MODULES deleted file mode 100644 index c5e6c2d3..00000000 --- a/src/FCIdump/NEEDED_MODULES +++ /dev/null @@ -1 +0,0 @@ -AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files MonoInts MOs Nuclei Output Utils diff --git a/src/FCIdump/README.rst b/src/FCIdump/README.rst index bf39955b..8a467b16 100644 --- a/src/FCIdump/README.rst +++ b/src/FCIdump/README.rst @@ -21,15 +21,5 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -* `AOs `_ -* `Bielec_integrals `_ -* `Bitmask `_ * `Determinants `_ -* `Electrons `_ -* `Ezfio_files `_ -* `MonoInts `_ -* `MOs `_ -* `Nuclei `_ -* `Output `_ -* `Utils `_ diff --git a/src/Full_CI/NEEDED_CHILDREN_MODULES b/src/Full_CI/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..04ce9e78 --- /dev/null +++ b/src/Full_CI/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Perturbation Selectors_full Generators_full diff --git a/src/Full_CI/NEEDED_MODULES b/src/Full_CI/NEEDED_MODULES deleted file mode 100644 index f225090c..00000000 --- a/src/Full_CI/NEEDED_MODULES +++ /dev/null @@ -1,2 +0,0 @@ -AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils - diff --git a/src/Full_CI/README.rst b/src/Full_CI/README.rst index 53fdc1d5..51bb05d2 100644 --- a/src/Full_CI/README.rst +++ b/src/Full_CI/README.rst @@ -24,21 +24,7 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -* `AOs `_ -* `Bielec_integrals `_ -* `Bitmask `_ -* `Determinants `_ -* `Electrons `_ -* `Ezfio_files `_ -* `Generators_full `_ -* `Hartree_Fock `_ -* `MOGuess `_ -* `MonoInts `_ -* `MOs `_ -* `Nuclei `_ -* `Output `_ * `Perturbation `_ -* `Properties `_ * `Selectors_full `_ -* `Utils `_ +* `Generators_full `_ diff --git a/src/Generators_CAS/NEEDED_CHILDREN_MODULES b/src/Generators_CAS/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..aae89501 --- /dev/null +++ b/src/Generators_CAS/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Determinants diff --git a/src/Generators_CAS/NEEDED_MODULES b/src/Generators_CAS/NEEDED_MODULES deleted file mode 100644 index c5e6c2d3..00000000 --- a/src/Generators_CAS/NEEDED_MODULES +++ /dev/null @@ -1 +0,0 @@ -AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files MonoInts MOs Nuclei Output Utils diff --git a/src/Generators_CAS/README.rst b/src/Generators_CAS/README.rst index 3fca0916..b729212c 100644 --- a/src/Generators_CAS/README.rst +++ b/src/Generators_CAS/README.rst @@ -43,15 +43,5 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -* `AOs `_ -* `Bielec_integrals `_ -* `Bitmask `_ * `Determinants `_ -* `Electrons `_ -* `Ezfio_files `_ -* `MonoInts `_ -* `MOs `_ -* `Nuclei `_ -* `Output `_ -* `Utils `_ diff --git a/src/Generators_full/NEEDED_CHILDREN_MODULES b/src/Generators_full/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..54f54203 --- /dev/null +++ b/src/Generators_full/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Determinants Hartree_Fock diff --git a/src/Generators_full/NEEDED_MODULES b/src/Generators_full/NEEDED_MODULES deleted file mode 100644 index a848a687..00000000 --- a/src/Generators_full/NEEDED_MODULES +++ /dev/null @@ -1,2 +0,0 @@ -AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Utils - diff --git a/src/Generators_full/README.rst b/src/Generators_full/README.rst index 79f4037c..e558f48b 100644 --- a/src/Generators_full/README.rst +++ b/src/Generators_full/README.rst @@ -40,17 +40,6 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -* `AOs `_ -* `Bielec_integrals `_ -* `Bitmask `_ * `Determinants `_ -* `Electrons `_ -* `Ezfio_files `_ * `Hartree_Fock `_ -* `MOGuess `_ -* `MonoInts `_ -* `MOs `_ -* `Nuclei `_ -* `Output `_ -* `Utils `_ diff --git a/src/Generators_restart/NEEDED_CHILDREN_MODULES b/src/Generators_restart/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..aae89501 --- /dev/null +++ b/src/Generators_restart/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Determinants diff --git a/src/Generators_restart/NEEDED_MODULES b/src/Generators_restart/NEEDED_MODULES deleted file mode 100644 index c5e6c2d3..00000000 --- a/src/Generators_restart/NEEDED_MODULES +++ /dev/null @@ -1 +0,0 @@ -AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files MonoInts MOs Nuclei Output Utils diff --git a/src/Hartree_Fock/NEEDED_CHILDREN_MODULES b/src/Hartree_Fock/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..b779faec --- /dev/null +++ b/src/Hartree_Fock/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Bielec_integrals MOGuess diff --git a/src/Hartree_Fock/NEEDED_MODULES b/src/Hartree_Fock/NEEDED_MODULES deleted file mode 100644 index 8f7f21c6..00000000 --- a/src/Hartree_Fock/NEEDED_MODULES +++ /dev/null @@ -1 +0,0 @@ -AOs Bielec_integrals Bitmask Electrons Ezfio_files MonoInts MOGuess MOs Nuclei Output Utils diff --git a/src/Hartree_Fock/README.rst b/src/Hartree_Fock/README.rst index a1030e4a..2b470e9f 100644 --- a/src/Hartree_Fock/README.rst +++ b/src/Hartree_Fock/README.rst @@ -10,17 +10,8 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -* `AOs `_ * `Bielec_integrals `_ -* `Bitmask `_ -* `Electrons `_ -* `Ezfio_files `_ -* `MonoInts `_ * `MOGuess `_ -* `MOs `_ -* `Nuclei `_ -* `Output `_ -* `Utils `_ Documentation ============= diff --git a/src/MOGuess/NEEDED_CHILDREN_MODULES b/src/MOGuess/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..88d7352e --- /dev/null +++ b/src/MOGuess/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +MonoInts diff --git a/src/MOGuess/NEEDED_MODULES b/src/MOGuess/NEEDED_MODULES deleted file mode 100644 index 59b334d4..00000000 --- a/src/MOGuess/NEEDED_MODULES +++ /dev/null @@ -1 +0,0 @@ -AOs Electrons Ezfio_files MonoInts MOs Nuclei Output Utils diff --git a/src/MOGuess/README.rst b/src/MOGuess/README.rst index cb1702ab..771825ee 100644 --- a/src/MOGuess/README.rst +++ b/src/MOGuess/README.rst @@ -8,14 +8,7 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -* `AOs `_ -* `Electrons `_ -* `Ezfio_files `_ * `MonoInts `_ -* `MOs `_ -* `Nuclei `_ -* `Output `_ -* `Utils `_ Documentation ============= diff --git a/src/MOs/NEEDED_CHILDREN_MODULES b/src/MOs/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..4692ec21 --- /dev/null +++ b/src/MOs/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +AOs Electrons diff --git a/src/MOs/NEEDED_MODULES b/src/MOs/NEEDED_MODULES deleted file mode 100644 index 5ca73603..00000000 --- a/src/MOs/NEEDED_MODULES +++ /dev/null @@ -1,3 +0,0 @@ -AOs Electrons Ezfio_files Nuclei Output Utils - - diff --git a/src/MOs/README.rst b/src/MOs/README.rst index d7a15219..78d3d96e 100644 --- a/src/MOs/README.rst +++ b/src/MOs/README.rst @@ -24,10 +24,6 @@ Needed Modules * `AOs `_ * `Electrons `_ -* `Ezfio_files `_ -* `Nuclei `_ -* `Output `_ -* `Utils `_ Documentation ============= diff --git a/src/MP2/NEEDED_CHILDREN_MODULES b/src/MP2/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..d26e4dee --- /dev/null +++ b/src/MP2/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Perturbation Selectors_full SingleRefMethod diff --git a/src/MP2/NEEDED_MODULES b/src/MP2/NEEDED_MODULES deleted file mode 100644 index b7a006c3..00000000 --- a/src/MP2/NEEDED_MODULES +++ /dev/null @@ -1,2 +0,0 @@ -AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full SingleRefMethod Utils - diff --git a/src/MP2/README.rst b/src/MP2/README.rst index 74db8039..f68d5936 100644 --- a/src/MP2/README.rst +++ b/src/MP2/README.rst @@ -19,21 +19,7 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -* `AOs `_ -* `Bielec_integrals `_ -* `Bitmask `_ -* `Determinants `_ -* `Electrons `_ -* `Ezfio_files `_ -* `Hartree_Fock `_ -* `MOGuess `_ -* `MonoInts `_ -* `MOs `_ -* `Nuclei `_ -* `Output `_ * `Perturbation `_ -* `Properties `_ * `Selectors_full `_ * `SingleRefMethod `_ -* `Utils `_ diff --git a/src/MRCC/NEEDED_CHILDREN_MODULES b/src/MRCC/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..04ce9e78 --- /dev/null +++ b/src/MRCC/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Perturbation Selectors_full Generators_full diff --git a/src/MRCC/NEEDED_MODULES b/src/MRCC/NEEDED_MODULES deleted file mode 100644 index f225090c..00000000 --- a/src/MRCC/NEEDED_MODULES +++ /dev/null @@ -1,2 +0,0 @@ -AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Properties Selectors_full Utils - diff --git a/src/MRCC/README.rst b/src/MRCC/README.rst index f96f329f..38137667 100644 --- a/src/MRCC/README.rst +++ b/src/MRCC/README.rst @@ -8,23 +8,9 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -* `AOs `_ -* `Bielec_integrals `_ -* `Bitmask `_ -* `Determinants `_ -* `Electrons `_ -* `Ezfio_files `_ -* `Generators_full `_ -* `Hartree_Fock `_ -* `MOGuess `_ -* `MonoInts `_ -* `MOs `_ -* `Nuclei `_ -* `Output `_ * `Perturbation `_ -* `Properties `_ * `Selectors_full `_ -* `Utils `_ +* `Generators_full `_ Documentation ============= diff --git a/src/Makefile.common b/src/Makefile.common index 4df805ce..cd98329e 100644 --- a/src/Makefile.common +++ b/src/Makefile.common @@ -18,8 +18,8 @@ default: all .gitignore # Include the user's config include $(QPACKAGE_ROOT)/src/Makefile.config -# Create the NEEDED_MODULES variable, needed for IRPF90 -NEEDED_MODULES=$(shell cat NEEDED_MODULES) +# Create the NEEDED_CHILDREN_MODULES variable, needed for IRPF90 +NEEDED_CHILDREN_MODULES=$(shell only_children_to_all_genealogy.py) # Check and update dependencies include Makefile.depend @@ -28,7 +28,7 @@ include Makefile.depend # Define the Makefile common variables EZFIO_DIR=$(QPACKAGE_ROOT)/EZFIO EZFIO=$(EZFIO_DIR)/lib/libezfio_irp.a -INCLUDE_DIRS=$(NEEDED_MODULES) include +INCLUDE_DIRS=$(NEEDED_CHILDREN_MODULES) include clean_links: rm -f $(INCLUDE_DIRS) $$(basename $$PWD) @@ -36,7 +36,7 @@ clean_links: LIB+=$(EZFIO) $(MKL) IRPF90+=$(patsubst %, -I %, $(INCLUDE_DIRS)) $(IRPF90_FLAGS) -irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO) NEEDED_MODULES $(wildcard *.py) +irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile $(EZFIO) NEEDED_CHILDREN_MODULES $(wildcard *.py) - $(IRPF90) - update_README.py diff --git a/src/Molden/NEEDED_CHILDREN_MODULES b/src/Molden/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..b936db90 --- /dev/null +++ b/src/Molden/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +MOs diff --git a/src/Molden/NEEDED_MODULES b/src/Molden/NEEDED_MODULES deleted file mode 100644 index 190f8c6e..00000000 --- a/src/Molden/NEEDED_MODULES +++ /dev/null @@ -1 +0,0 @@ -AOs Electrons Ezfio_files MOs Nuclei Output Utils diff --git a/src/Molden/README.rst b/src/Molden/README.rst index d0e2343d..128a020a 100644 --- a/src/Molden/README.rst +++ b/src/Molden/README.rst @@ -31,11 +31,5 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -* `AOs `_ -* `Electrons `_ -* `Ezfio_files `_ * `MOs `_ -* `Nuclei `_ -* `Output `_ -* `Utils `_ diff --git a/src/MonoInts/NEEDED_CHILDREN_MODULES b/src/MonoInts/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..b936db90 --- /dev/null +++ b/src/MonoInts/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +MOs diff --git a/src/MonoInts/NEEDED_MODULES b/src/MonoInts/NEEDED_MODULES deleted file mode 100644 index 67230c44..00000000 --- a/src/MonoInts/NEEDED_MODULES +++ /dev/null @@ -1 +0,0 @@ -AOs Electrons Ezfio_files MOs Nuclei Output Utils diff --git a/src/MonoInts/README.rst b/src/MonoInts/README.rst index fdbb086b..6ac65919 100644 --- a/src/MonoInts/README.rst +++ b/src/MonoInts/README.rst @@ -4,13 +4,7 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -* `AOs `_ -* `Electrons `_ -* `Ezfio_files `_ * `MOs `_ -* `Nuclei `_ -* `Output `_ -* `Utils `_ Documentation ============= diff --git a/src/Nuclei/NEEDED_CHILDREN_MODULES b/src/Nuclei/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..83260f86 --- /dev/null +++ b/src/Nuclei/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Output diff --git a/src/Nuclei/NEEDED_MODULES b/src/Nuclei/NEEDED_MODULES deleted file mode 100644 index 516a2a11..00000000 --- a/src/Nuclei/NEEDED_MODULES +++ /dev/null @@ -1 +0,0 @@ -Ezfio_files Utils Output diff --git a/src/Nuclei/README.rst b/src/Nuclei/README.rst index b21d02ee..aaad706d 100644 --- a/src/Nuclei/README.rst +++ b/src/Nuclei/README.rst @@ -12,8 +12,6 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -* `Ezfio_files `_ -* `Utils `_ * `Output `_ Documentation diff --git a/src/Output/NEEDED_CHILDREN_MODULES b/src/Output/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..dcdb5f86 --- /dev/null +++ b/src/Output/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Ezfio_files Utils diff --git a/src/Output/NEEDED_MODULES b/src/Output/NEEDED_MODULES deleted file mode 100644 index f684b5aa..00000000 --- a/src/Output/NEEDED_MODULES +++ /dev/null @@ -1 +0,0 @@ -Utils Ezfio_files diff --git a/src/Output/README.rst b/src/Output/README.rst index 7b510fc1..5fe93f50 100644 --- a/src/Output/README.rst +++ b/src/Output/README.rst @@ -31,8 +31,8 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -* `Utils `_ * `Ezfio_files `_ +* `Utils `_ Documentation ============= diff --git a/src/Perturbation/NEEDED_CHILDREN_MODULES b/src/Perturbation/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..e29a6721 --- /dev/null +++ b/src/Perturbation/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Properties Hartree_Fock diff --git a/src/Perturbation/NEEDED_MODULES b/src/Perturbation/NEEDED_MODULES deleted file mode 100644 index 4e0f218e..00000000 --- a/src/Perturbation/NEEDED_MODULES +++ /dev/null @@ -1,2 +0,0 @@ -AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Properties Utils - diff --git a/src/Properties/NEEDED_CHILDREN_MODULES b/src/Properties/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..aae89501 --- /dev/null +++ b/src/Properties/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Determinants diff --git a/src/Properties/NEEDED_MODULES b/src/Properties/NEEDED_MODULES deleted file mode 100644 index 62dbbe42..00000000 --- a/src/Properties/NEEDED_MODULES +++ /dev/null @@ -1 +0,0 @@ -AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files MonoInts MOs Nuclei Output Utils diff --git a/src/Selectors_full/NEEDED_CHILDREN_MODULES b/src/Selectors_full/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..54f54203 --- /dev/null +++ b/src/Selectors_full/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Determinants Hartree_Fock diff --git a/src/Selectors_full/NEEDED_MODULES b/src/Selectors_full/NEEDED_MODULES deleted file mode 100644 index a848a687..00000000 --- a/src/Selectors_full/NEEDED_MODULES +++ /dev/null @@ -1,2 +0,0 @@ -AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Utils - diff --git a/src/Selectors_full/README.rst b/src/Selectors_full/README.rst index 2ca9380a..11286fce 100644 --- a/src/Selectors_full/README.rst +++ b/src/Selectors_full/README.rst @@ -165,17 +165,6 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. -* `AOs `_ -* `Bielec_integrals `_ -* `Bitmask `_ * `Determinants `_ -* `Electrons `_ -* `Ezfio_files `_ * `Hartree_Fock `_ -* `MOGuess `_ -* `MonoInts `_ -* `MOs `_ -* `Nuclei `_ -* `Output `_ -* `Utils `_ diff --git a/src/Selectors_no_sorted/NEEDED_CHILDREN_MODULES b/src/Selectors_no_sorted/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..aae89501 --- /dev/null +++ b/src/Selectors_no_sorted/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Determinants diff --git a/src/Selectors_no_sorted/NEEDED_MODULES b/src/Selectors_no_sorted/NEEDED_MODULES deleted file mode 100644 index c5e6c2d3..00000000 --- a/src/Selectors_no_sorted/NEEDED_MODULES +++ /dev/null @@ -1 +0,0 @@ -AOs Bielec_integrals Bitmask Determinants Electrons Ezfio_files MonoInts MOs Nuclei Output Utils diff --git a/src/SingleRefMethod/NEEDED_CHILDREN_MODULES b/src/SingleRefMethod/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..bf459a13 --- /dev/null +++ b/src/SingleRefMethod/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Bitmask diff --git a/src/SingleRefMethod/NEEDED_MODULES b/src/SingleRefMethod/NEEDED_MODULES deleted file mode 100644 index bdcbdf7d..00000000 --- a/src/SingleRefMethod/NEEDED_MODULES +++ /dev/null @@ -1 +0,0 @@ -AOs Bitmask Electrons Ezfio_files MOs Nuclei Output Utils diff --git a/src/Utils/NEEDED_CHILDREN_MODULES b/src/Utils/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..8b137891 --- /dev/null +++ b/src/Utils/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +