diff --git a/scripts/compilation/create_ninja_build.py b/scripts/compilation/create_ninja_build.py index 050ae09a..91a0d271 100755 --- a/scripts/compilation/create_ninja_build.py +++ b/scripts/compilation/create_ninja_build.py @@ -3,6 +3,7 @@ import os import sys +import glob from os.path import join @@ -18,10 +19,12 @@ from collections import namedtuple Path = namedtuple('Path', ['abs', 'rel']) EZ_config_path = namedtuple('EZ_config', ['path_in_module', 'path_in_ezfio']) -EZ_handler = namedtuple('EZ_handler', ['ez_module', 'ez_cfg', 'ez_interface', 'ez_config', 'ez_default', 'ez_ocaml']) +EZ_handler = namedtuple('EZ_handler', ['ez_module', 'ez_cfg', + 'ez_interface', 'ez_config', + 'ez_default', 'ez_ocaml']) try: - from module_handler import module_genealogy + from module_handler import module_genealogy, file_dependancy from cache import cache from read_compilation_cfg import get_compilation_option except ImportError: @@ -29,43 +32,10 @@ except ImportError: sys.exit(1) -# _ -# |\/| _. | _ _|_ o | _ _| _ ._ ._ _| -# | | (_| |< (/_ | | | (/_ o (_| (/_ |_) | | (_| -# -def ninja_makefile_depend_rule(): - # Rule - l_string = ["rule build_makefile.depend"] - l_string += [" command = module_handler.py save_makefile_depend $module/NEEDED_CHILDREN_MODULES"] - l_string += [""] - - return l_string - - -def ninja_makefile_depend_build(l_all_needed_molule, path_module): - l_makefile = [join(i.abs, "Makefile") for i in l_all_needed_molule] - - # Build - path_mkdepend = join(path_module.abs, "Makefile.depend") - str_l_makefile = " ".join(l_makefile) - - l_string = ["build {0}: build_makefile.depend {1}".format(path_mkdepend, - str_l_makefile)] - - l_string += [" module = {0}".format(path_module.abs)] - l_string += [""] - - return l_string - -import glob - - # _ __ _ ___ _ _ # |_ / |_ | / \ _ _|_ _ # |_ /_ | _|_ \_/ o (_ | (_| # _| - - def get_l_module_with_ezfio_cfg(): from os import listdir from os.path import isfile, join @@ -213,13 +183,13 @@ def ninja_ezfio_config_build(l_ezfio_config): return l_string -def ninja_ezfio_rule(): +def ninja_ezfio_rule(pwd_config_file): # Rule l_string = ["rule build_ezfio"] l_flag = [] for flag in ["FC", "FCFLAGS", "IRPF90"]: - str_ = "export {0}='{1}'".format(flag, get_compilation_option(flag)) + str_ = "export {0}='{1}'".format(flag, get_compilation_option(pwd_config_file, flag)) l_flag.append(str_) l_cmd = ["cd {0}".format(qpackage_root_ezfio)] + l_flag + ["make", "make Python"] @@ -297,9 +267,7 @@ def dict_needed_modules(l_module_to_compile): for module_rel in l_module_to_compile: module_abs = join(qpackage_root_src, module_rel) - path_neeeded_module = join(module_abs, "NEEDED_CHILDREN_MODULES") - - d[Path(module_abs, module_rel)] = [Path(join(qpackage_root_src, m_children), m_children) for m_children in module_genealogy(path_neeeded_module)] + d[Path(module_abs, module_rel)] = [Path(join(qpackage_root_src, m_children), m_children) for m_children in module_genealogy(module_rel)] return d @@ -319,32 +287,28 @@ def get_irp_dependancy(d_info_module): return d_irp -def ninja_irpf90_make_rule(): +def ninja_irpf90_make_rule(pwd_config_file): # Rule l_string = ["pool irp_pool"] l_string += [" depth = 1"] l_string += [""] l_string += ["rule build_irpf90.make"] - l_string += [" command = cd $module ; irpf90 $include_dir $irpf90_flag"] + + flag = get_compilation_option(pwd_config_file, "IRPF90_FLAGS") + + l_cmd = ["cd $module", + "export SRC=$src", + "export OBJ=$obj", + "irpf90 $include_dir irpf90_flag = {0}".format(flag)] + + l_string += [" command = {0}".format(" ; ".join(l_cmd))] l_string += [" pool = irp_pool"] l_string += [""] return l_string -def ninja_create_l_irp_build(d_irp): - - l_string = [] - for m, l_irp in d_irp.iteritems(): - - dep = " ".join(l_irp) - l_string += ["build l_irp_{0}: phony {1}".format(m, dep)] - l_string += [""] - - return l_string - - def ninja_irpf90_make_build(l_all_needed_molule, path_module, d_irp): @@ -357,28 +321,32 @@ def ninja_irpf90_make_build(l_all_needed_molule, str_l_irp_need = " ".join(l_irp_need) - path_makefiledepend = join(path_module.abs, "Makefile.depend") - if l_all_needed_molule: str_l_destination = "l_symlink_{0}".format(path_module.rel) - str_depend = "{0} {1} {2}".format(str_l_irp_need, - path_makefiledepend, - str_l_destination) - else: str_depend = "{0} {1}".format(str_l_irp_need, - path_makefiledepend) + str_l_destination) + else: + str_depend = "{0}".format(str_l_irp_need) # Build l_string = ["build {0}: build_irpf90.make {1}".format(path_irpf90_make, str_depend)] + l_string += [" module = {0}".format(path_module.abs)] + # Env + l_src, l_obj = file_dependancy(path_module.rel) + + str_src = " ".join(l_src) + str_obj = " ".join(l_obj) + l_string += [" src = '{0}'".format(str_src)] + l_string += [" obj = '{0}'".format(str_obj)] + # Option str_include_dir = " ".join(["-I {0}".format(m.rel) for m in l_all_needed_molule]) l_string += [" include_dir = {0}".format(str_include_dir)] - l_string += [" irpf90_flag = {0}".format("--align=32 --openmp")] l_string += [""] return l_string @@ -388,6 +356,8 @@ def ninja_readme_rule(): l_string = ["rule build_readme"] l_string += [" command = cd $module ; update_README.py"] + # Trick to not remove the update_README when cleaning + l_string += [" generator = 1"] l_string += [""] return l_string @@ -439,7 +409,7 @@ 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" + 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)] @@ -522,16 +492,36 @@ def get_program(path_module): return [] -def ninja_binary_rule(): - # Rule +def ninja_binary_rule(pwd_config_file): + + l_flag = [] + for flag in ["FC", "FCFLAGS"]: + str_ = "export {0}='{1}'".format(flag, get_compilation_option(pwd_config_file, flag)) + l_flag.append(str_) + + mkl = get_compilation_option(pwd_config_file, "MKL") + ezfio = join(qpackage_root_ezfio, "lib", "libezfio_irp.a") + + str_ = "export LIB='{0} {1}'".format(mkl, ezfio) + l_flag.append(str_) + + l_cmd = ["cd $module"] + l_flag + ["export SRC=$src", + "export OBJ=$obj", + "make -f irpf90.make -j 1 $binary && touch $binary"] + l_string = ["rule build_binary"] - l_string += [" command = cd $module ; make -j 1 $binary ; touch $binary"] + l_string += [" command = {0}".format(" ; ".join(l_cmd))] l_string += [""] return l_string -def ninja_binary_build(l_bin, path_module): +def ninja_binary_build(l_bin, path_module, l_children): + + l_src, l_obj = file_dependancy(path_module.rel) + + str_src = " ".join(l_src) + str_obj = " ".join(l_obj) if not l_bin: return [] @@ -550,6 +540,8 @@ def ninja_binary_build(l_bin, path_module): l_string += [" module = {0}".format(path_module.abs)] l_string += [" binary = {0}".format(path)] + l_string += [" src = '{0}'".format(str_src)] + l_string += [" obj = '{0}'".format(str_obj)] l_string += [""] str_l_abs_bin = " ".join(l_abs_bin) @@ -577,22 +569,24 @@ def ninja_build_executable_list(l_module): return l_string if __name__ == "__main__": + + pwd_config_file = sys.argv[1] + # _ # |_) | _ # | \ |_| | (/_ # - l_string = ninja_makefile_depend_rule() - l_string += ninja_ezfio_cfg_rule() + l_string = ninja_ezfio_cfg_rule() l_string += ninja_symlink_rule() - l_string += ninja_irpf90_make_rule() + l_string += ninja_irpf90_make_rule(pwd_config_file) l_string += ninja_readme_rule() - l_string += ninja_binary_rule() + l_string += ninja_binary_rule(pwd_config_file) l_string += ninja_ezfio_config_rule() - l_string += ninja_ezfio_rule() + l_string += ninja_ezfio_rule(pwd_config_file) # l_string += ninja_ocaml_rule() @@ -630,8 +624,6 @@ if __name__ == "__main__": l_source, l_destination = get_source_destination(l_children, module) - l_string += ninja_makefile_depend_build(l_children, module) - # irpf90.make l_string += ninja_symlink_build(l_source, l_destination, module) @@ -640,7 +632,7 @@ if __name__ == "__main__": # ninja_binary l_binary = get_program(module) - l_string += ninja_binary_build(l_binary, module) + l_string += ninja_binary_build(l_binary, module, l_children) if l_binary: l_module_with_binary.append(module.rel) diff --git a/scripts/compilation/read_compilation_cfg.py b/scripts/compilation/read_compilation_cfg.py index e7ea1264..710d77cf 100755 --- a/scripts/compilation/read_compilation_cfg.py +++ b/scripts/compilation/read_compilation_cfg.py @@ -3,30 +3,23 @@ import os import ConfigParser -import sys -from cache import cache - -qpackage_root = os.environ['QPACKAGE_ROOT'] - -Config = ConfigParser.ConfigParser() -pwd = os.path.join(qpackage_root, "scripts/compilation/compilation.cfg") -Config.read(pwd) -@cache -def get_l_option_section(): - return [o for o in ['OPENMP', 'PROFILE', 'DEBUG'] if Config.getboolean("OPTION", o)] +def get_l_option_section(config): + return [o for o in ['OPENMP', 'PROFILE', 'DEBUG'] if config.getboolean("OPTION", o)] -@cache -def get_compilation_option(name): +def get_compilation_option(pwd_cfg, flag_name): - l_option_section = get_l_option_section() + config = ConfigParser.ConfigParser() + config.read(pwd_cfg) + + l_option_section = get_l_option_section(config) l = [] for section in ["COMMON"] + l_option_section: try: - l.extend(Config.get(section, name).split()) + l.extend(config.get(section, flag_name).split()) except ConfigParser.NoOptionError: pass @@ -34,6 +27,7 @@ def get_compilation_option(name): if __name__ == '__main__': - name = sys.argv[1] + qpackage_root = os.environ['QPACKAGE_ROOT'] + pwd_cfg = os.path.join(qpackage_root, "scripts/compilation/compilation_ifort.cfg") - print get_compilation_option(name) + print get_compilation_option(pwd_cfg, "FC") diff --git a/scripts/module/module_handler.py b/scripts/module/module_handler.py index 5a621b25..d77c453b 100755 --- a/scripts/module/module_handler.py +++ b/scripts/module/module_handler.py @@ -8,8 +8,6 @@ of a NEEDED_CHILDREN_MODULES file Usage: module_handler.py print_genealogy [] - module_handler.py save_makefile_depend [] - module_handler.py create_symlink [] module_handler.py create_png [] Options: @@ -25,10 +23,25 @@ from docopt import docopt import os import sys import os.path -from cache import cache + +from collections import namedtuple +Dependancy = namedtuple('Dependancy', ['src', 'obj']) +Module_info = namedtuple('Module_info', ['l_children', 'l_dependancy']) -@cache +def get_list_from_makefile(data, sep): + # Split for sep + dump = [l.split(sep)[1] for l in data if l.startswith(sep)] + + # Delete the empy one + l_unique = [k for k in map(str.strip, dump) if k] + + # Return the flat one (if multi in l_unique) + l_flat = [j for i in l_unique for j in i.split()] + return l_flat + + +# Canot cache for a fucking raison def get_dict_genealogy(): """Loop over MODULE in QPACKAGE_ROOT/src, open all the NEEDED_CHILDREN_MODULES and create a dict[MODULE] = [sub module needed, ...] @@ -44,43 +57,32 @@ def get_dict_genealogy(): 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 + continue + + try: + with open(os.path.join(dir_, o, "Makefile"), "r") as f: + data = f.readlines() + l_depend = Dependancy(get_list_from_makefile(data, "SRC="), + get_list_from_makefile(data, "OBJ=")) + except IOError: + l_depend = [] + + d_ref[o] = Module_info(l_children, l_depend) return d_ref -def module_genealogy(path): - """ - Take a name of a NEEDED_CHILDREN_MODULES - and return a list of all the {sub, subsub, ...}children - """ - try: - with open(path, "r") as f: - l_children = f.read().split() - except IOError as e: - print >> sys.stderr, e - sys.exit(1) - else: - - needed_module = get_it_and_children(l_children) - - return needed_module - - -def get_it_and_children(l_module): +def him_and_all_children(d_ref, l_module): """ From a list of module return the module and all of the genealogy """ - d_ref = get_dict_genealogy() l = [] for module in l_module: if module not in l: l.append(module) try: - l.extend(get_it_and_children(d_ref[module])) + l.extend(him_and_all_children(d_ref, d_ref[module].l_children)) except KeyError: print >> sys.stderr, "`{0}` in not a good submodule name".format(module) print >> sys.stderr, "Check the corresponding NEEDED_CHILDREN_MODULES" @@ -89,96 +91,28 @@ def get_it_and_children(l_module): return list(set(l)) -def get_all_children(l_module): +def module_genealogy(module_name): """ - From a list of module return all the genealogy + Take a name of a NEEDED_CHILDREN_MODULES + and return a list of all the {sub, subsub, ...}children """ - it_and_all = get_it_and_children(l_module) - return [children for children in it_and_all if children not in l_module] - - -def reduce_(l_module): - """ - Take a l_module and try to find the lower combinaitions - of module with the same genealogy - """ - import itertools d_ref = get_dict_genealogy() - - target_genealogy = sorted(get_all_children(l_module)) - - for i in xrange(len(d_ref)): - for c in itertools.combinations(d_ref, i): - - guess_genealogy = sorted(get_it_and_children(d_ref, c)) - - if target_genealogy == guess_genealogy: - return c + return him_and_all_children(d_ref, d_ref[module_name].l_children) -def get_list_depend(l_module): - """ - transform +def file_dependancy(module_name): - SRC = Utils.f90 test.f90 - OBJ = IRPF90_temp/map_module.o + d_ref = get_dict_genealogy() + l_src, l_obj = d_ref[module_name].l_dependancy - into + l_children_module = him_and_all_children(d_ref, d_ref[module_name].l_children) + for module in l_children_module: + l_src_dump, l_obj_dump = d_ref[module].l_dependancy + l_src.extend("{0}/{1}".format(module, i) for i in l_src_dump) + l_obj.extend("IRPF90_temp/{0}/{1}".format(module, os.path.basename(i)) for i in l_obj_dump) - ['Utils/map_module.f90','test.f90'] - ['IRPF90_tmp/Utils/map_module.o'] - """ - - def get_list(sep): - # Split for sep - dump = [l.split(sep)[1] for l in data if l.startswith(sep)] - - # Delete the empy one - l_unique = [k for k in map(str.strip, dump) if k] - - # Return the flat one (if multi in l_unique) - l_flat = [j for i in l_unique for j in i.split()] - return l_flat - - qpackage_root = os.environ['QPACKAGE_ROOT'] - dir_ = os.path.join(qpackage_root, 'src') - - l_src = [] - l_obj = [] - - for module in l_module: - path = os.path.join(dir_, module, "Makefile") - - with open(path, 'r') as f: - data = f.readlines() - - l_src.extend("{0}/{1}".format(module, i) for i in get_list("SRC=")) - - l_obj.extend(["IRPF90_temp/{0}/{1}".format(module, os.path.basename(i)) - for i in get_list("OBJ=")]) - - return l_src, l_obj - - -def save_makefile_depend(l_src, l_obj, dir_): - header = "# This file was created by the module_handler.py script. Do not modify it by hand." - - try: - with open("Makefile.depend", "r") as f: - old_output = f.read() - except IOError: - old_output = None - - output = "\n".join([header, - "\n", - "SRC+= {0}".format(" ".join(l_src)), - "OBJ+= {0}".format(" ".join(l_obj)), - "\n"]) - - if output != old_output: - with open(os.path.join(dir_,"Makefile.depend"), "w+") as f: - f.write(output) + return Dependancy(l_src, l_obj) def create_png_from_path(path): @@ -210,7 +144,7 @@ def create_png(l_module): edge = pydot.Edge(module, children) graph.add_edge(edge) # Recurs - draw_module_edge(children, d_ref[children]) + draw_module_edge(children, d_ref[children].l_children) all_ready_done.append(module) # Init @@ -221,7 +155,7 @@ def create_png(l_module): for module in l_module: node_a = pydot.Node(module, fontcolor="red") graph.add_node(node_a) - draw_module_edge(module, d_ref[module]) + draw_module_edge(module, d_ref[module].l_children) # Save path = '{0}.png'.format("tree_dependancy") @@ -247,22 +181,5 @@ if __name__ == '__main__': l_all_needed_molule = module_genealogy(path_file) print " ".join(sorted(l_all_needed_molule)) - if arguments['create_symlink']: - src = os.getcwd() - - for link_name in module_genealogy(path_file) + ["include"]: - - source = os.path.join("/home/razoa/quantum_package/src/", - link_name) - try: - os.symlink(source, link_name) - except OSError: - pass - - if arguments['save_makefile_depend']: - l_all_needed_molule = module_genealogy(path_file) - l_src, l_obj = get_list_depend(l_all_needed_molule) - save_makefile_depend(l_src, l_obj, dir_) - if arguments["create_png"]: create_png_from_path(path_file) diff --git a/src/AOs/README.rst b/src/AOs/README.rst index b0399e38..21b86e2f 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 -.. update_README.py. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. * 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 -.. update_README.py. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. .. image:: tree_dependancy.png @@ -48,7 +48,7 @@ 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_overlap `_ Overlap between atomic basis functions: diff --git a/src/Bitmask/README.rst b/src/Bitmask/README.rst index e196304a..de1d09f5 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 -.. update_README.py. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. ``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 -.. update_README.py. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. .. image:: tree_dependancy.png @@ -48,7 +48,7 @@ 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. `is_a_two_holes_two_particles `_ Undocumented diff --git a/src/Determinants/README.rst b/src/Determinants/README.rst index 03796348..cb141fe3 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 -.. update_README.py. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. * 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 -.. update_README.py. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. .. image:: tree_dependancy.png @@ -41,7 +41,7 @@ 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. `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 1c06efa1..b0293762 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 -.. update_README.py. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. * ``elec_num`` >= 0 * ``elec_alpha_num`` >= 0 @@ -22,7 +22,7 @@ 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 @@ -32,7 +32,7 @@ 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. `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 5ed83b26..50de3483 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 -.. update_README.py. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. `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 83eb324d..1bce23f1 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 -.. update_README.py. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. `fcidump `_ Undocumented @@ -19,7 +19,7 @@ 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 diff --git a/src/Generators_CAS/README.rst b/src/Generators_CAS/README.rst index 0615b641..aeb6b73d 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 -.. update_README.py. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. 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 -.. update_README.py. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. `n_det_generators `_ Number of generator detetrminants @@ -41,7 +41,7 @@ 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 diff --git a/src/Integrals_Bielec/README.rst b/src/Integrals_Bielec/README.rst index 3cf4375f..4ed5c09b 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 -.. update_README.py. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. .. image:: tree_dependancy.png @@ -26,7 +26,7 @@ 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_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 e0c6dbb0..4bc612a2 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 -.. update_README.py. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. .. image:: tree_dependancy.png @@ -13,7 +13,7 @@ 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_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 97533523..f10941cc 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 -.. update_README.py. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. .. image:: tree_dependancy.png @@ -16,7 +16,7 @@ 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. `h_core_guess `_ Undocumented diff --git a/src/MOs/README.rst b/src/MOs/README.rst index fc232e3f..f84702c9 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 -.. update_README.py. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. ASSUMPTONS ========== @@ -34,7 +34,7 @@ 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 @@ -45,7 +45,7 @@ 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. `cholesky_mo `_ Cholesky decomposition of AO Density matrix to diff --git a/src/Makefile.common b/src/Makefile.common index e3e163ba..f0a60504 100644 --- a/src/Makefile.common +++ b/src/Makefile.common @@ -1,12 +1 @@ -# Include the user's config -include $(QPACKAGE_ROOT)/src/Makefile.config - -# Define the Makefile common variables -EZFIO_DIR=$(QPACKAGE_ROOT)/EZFIO -EZFIO=$(EZFIO_DIR)/lib/libezfio_irp.a - -LIB+=$(EZFIO) $(MKL) -IRPF90+=$(patsubst %, -I %, $(INCLUDE_DIRS)) $(IRPF90_FLAGS) - -include Makefile.depend include irpf90.make diff --git a/src/Molden/README.rst b/src/Molden/README.rst index 021d5e99..741557af 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 -.. update_README.py. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. `print_mos `_ Undocumented @@ -29,7 +29,7 @@ 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 diff --git a/src/Nuclei/README.rst b/src/Nuclei/README.rst index 79d0494c..577a8b34 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 -.. update_README.py. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. .. image:: tree_dependancy.png @@ -20,7 +20,7 @@ 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. `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 1fe16bd9..798c9712 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 -.. update_README.py. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. @@ -14,7 +14,7 @@ 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 diff --git a/src/Utils/README.rst b/src/Utils/README.rst index b750d0ec..ebf30e97 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 -.. update_README.py. +.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. `apply_rotation `_ Apply the rotation found by find_rotation