mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
Cleaning but qp_ninja is now long...
This commit is contained in:
Thomas Applencourt
parent
21997f9463
commit
62ef20c607
@ -12,7 +12,7 @@ before_script:
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script:
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- ./setup_environment.sh --robot
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- source ./quantum_package.rc
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- ./scripts/compilation/create_ninja_build.py --production ./config/gfortran_example.cfg
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- ./ninja/ninja
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- qp_create_ninja.py --production ./config/gfortran_example.cfg
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- ninja
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- cd ocaml ; make ; cd -
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- cd testing_no_regression ; ./unit_test.py
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@ -1,7 +1,7 @@
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#!/usr/bin/env python
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# -*- coding: utf-8 -*-
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"""
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Usage: create_ninja_build.py (--development | --production) CONFIG_FILE
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Usage: qp_create_ninja.py (--development | --production) CONFIG_FILE
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"""
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import os
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@ -12,7 +12,7 @@ from collections import namedtuple
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from collections import defaultdict
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try:
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from module_handler import get_dict_module_boss, get_dict_genealogy_desc
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from module_handler import ModuleHandler
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from read_compilation_cfg import get_compilation_option
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from docopt import docopt
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except ImportError:
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@ -307,26 +307,21 @@ def get_l_file_for_module(path_module_abs):
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l_template = []
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for f in os.listdir(path_module_abs):
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if f.endswith(".template.f"):
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if f.lower().endswith(tuple([".template.f", ".include.f"])):
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l_template.append(join(path_module_abs, f))
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elif f.endswith(".irp.f"):
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l_irp.append(join(path_module_abs, f))
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elif any(f.endswith("{0}".format(i)) for i in [".f",
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".f90",
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".c",
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".cpp",
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".cxx"]):
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elif f.lower().endswith(tuple([".f", ".f90", ".c", ".cpp", ".cxx"])):
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l_src.append(join(path_module_abs, f))
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obj = '{0}.o'.format(os.path.splitext(f)[0])
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l_obj.append(join(path_module_abs, obj))
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elif f == "EZFIO.cfg":
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l_irp.append(join(path_module_abs, "ezfio_interface.irp.f"))
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d = dict()
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d["l_irp"] = l_irp
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d["l_src"] = l_src
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d["l_obj"] = l_obj
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d["l_template"] = l_template
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d = {"l_irp": l_irp,
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"l_src": l_src,
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"l_obj": l_obj,
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"l_template": l_template}
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return d
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@ -459,7 +454,7 @@ def ninja_readme_build(path_module):
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# |_) o ._ _. ._
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# |_) | | | (_| | \/
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# /
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def get_program(path_module):
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def get_binaries(path_module):
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"""
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Return the list of binaries (Path= namedtuple('Path', ['abs', 'rel']) for a module
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"""
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@ -484,7 +479,7 @@ def get_program(path_module):
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return []
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def get_dict_binaries(mode="production"):
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def get_dict_binaries(l_module, mode="production"):
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"""
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Return a dict [module] = list_binaries
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If a the production mode is enable only header module
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@ -497,20 +492,20 @@ def get_dict_binaries(mode="production"):
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# Create d_binaries
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# Ake module => binaries generated
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for module in d_genealogy_path.keys():
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l_binaries = get_program(module)
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for module in l_module:
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l_binaries = get_binaries(module)
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if l_binaries:
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d_binaries[module] += l_binaries
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if mode == "production":
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dict_boss = get_dict_module_boss()
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dict_boss_path = dict_module_genelogy_path(dict_boss)
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dict_root = ModuleHandler.dict_root
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dict_root_path = dict_module_genelogy_path(dict_root)
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d_binaries_condensed = defaultdict(list)
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for module in d_binaries:
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d_binaries_condensed[dict_boss_path[module]] += d_binaries[module]
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d_binaries_condensed[dict_root_path[module]] += d_binaries[module]
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d_binaries = d_binaries_condensed
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@ -649,11 +644,14 @@ if __name__ == "__main__":
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# G e n e a l o g y _ d i c t #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
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d_genealogy = get_dict_genealogy_desc()
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d_genealogy = ModuleHandler.dict_descendant
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d_genealogy_path = dict_module_genelogy_path(d_genealogy)
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d_irp = get_file_dependency(d_genealogy_path)
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d_binaries_production = get_dict_binaries(mode="production")
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l_module = d_genealogy_path.keys()
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d_binaries_production = get_dict_binaries(l_module,
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mode="production")
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# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# M o d u l e _ t o _ i r p #
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@ -1,18 +0,0 @@
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#!/bin/bash
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# Prepares the EZFIO library before running make
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# Wed Mar 25 21:25:11 CET 2015
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echo "Building EZFIO library"
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echo "=-=-=-=-=-=-=-=-=-=-=-"
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# Interpret all the EZFIO.cfg files
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for dir in ${QPACKAGE_ROOT}/src/*/
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do
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cd $dir || exit -1
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${QPACKAGE_ROOT}/scripts/ezfio_interface/ei_handler.py --ezfio_config --ezfio_default
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done
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# For old-style directories. Will be removed some day...
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cp ${QPACKAGE_ROOT}/src{/*,}/*.ezfio_config ${QPACKAGE_ROOT}/EZFIO/config
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@ -1,37 +0,0 @@
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#!/bin/bash
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#
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# This script should run from the directory $QPACKAGE_ROOT/src
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# Check is we are in `QPACKAGE_ROOT_SRC` and all the dependency are correct
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${QPACKAGE_ROOT}/scripts/module/check_src.sh
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NPROC=$(cat /proc/cpuinfo | grep MHz | wc -l)
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export IN_MAKE=1
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for MODULE in $@
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do
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if [[ ! -d ${MODULE} ]]
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then
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error "Module ${MODULE} doesn't exist"
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fi
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cd ${MODULE}
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echo ${MODULE}
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if [[ $# -eq 1 ]]
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then
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env make -j ${NPROC} all
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else
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env make -j ${NPROC} all &> make.log
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if [[ $? -ne 0 ]]
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then
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cat make.log
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error "
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Build failed for module $MODULE
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"
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fi
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fi
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cd ${OLDPWD}
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done
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${QPACKAGE_ROOT}/scripts/module/create_executables_list.sh
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@ -14,7 +14,7 @@ function do_clean()
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{
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rm -rf -- \
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IRPF90_temp IRPF90_man Makefile.depend \
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$(module_handler.py print_genealogy) include \
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$(module_handler.py print_descendant) include \
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ezfio_interface.irp.f irpf90.make irpf90_entities tags $(ls_exe) *.mod
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touch -c EZFIO.cfg *.ezfio_config
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@ -6,44 +6,31 @@ Create the NEEDED_MODULE
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of a NEEDED_CHILDREN_MODULES file
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Usage:
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module_handler.py print_genealogy [<NEEDED_CHILDREN_MODULES>]
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module_handler.py print_descendant [<NEEDED_CHILDREN_MODULES>]
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module_handler.py create_png [<NEEDED_CHILDREN_MODULES>]
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module_handler.py head_module
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Options:
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print_genealogy Print the genealogy of the NEEDED_CHILDREN_MODULES
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print_descendant Print the genealogy of the NEEDED_CHILDREN_MODULES
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aka (children, subchildren, etc)
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create_png Create a png of the file
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NEEDED_CHILDREN_MODULES The path of NEEDED_CHILDREN_MODULES
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by default try to open the file in the current path
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"""
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from docopt import docopt
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import os
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import sys
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import os.path
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from cache import cache
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from collections import namedtuple
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Dependency = namedtuple('Dependency', ['src', 'obj'])
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Module_info = namedtuple('Module_info', ['l_children', 'l_dependency'])
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def get_list_from_makefile(data, sep):
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# Split for sep
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dump = [l.split(sep)[1] for l in data if l.startswith(sep)]
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# Delete the empy one
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l_unique = [k for k in map(str.strip, dump) if k]
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# Return the flat one (if multi in l_unique)
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l_flat = [j for i in l_unique for j in i.split()]
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return l_flat
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try:
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from docopt import docopt
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from decorator import classproperty
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except ImportError:
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print "source .quantum_package.rc"
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raise
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# Canot cache for namedtuple are not hashable
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def get_dict_genealogy():
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def get_dict_child():
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"""Loop over MODULE in QPACKAGE_ROOT/src, open all the NEEDED_CHILDREN_MODULES
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and create a dict[MODULE] = [sub module needed, ...]
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"""
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@ -59,23 +46,14 @@ def get_dict_genealogy():
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with open(path_file, "r") as f:
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l_children = f.read().split()
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except IOError:
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continue
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try:
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path_file = os.path.join(dir_, o, "Makefile")
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with open(os.path.join(dir_, o, "Makefile"), "r") as f:
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data = f.readlines()
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l_depend = Dependency(get_list_from_makefile(data, "SRC="),
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get_list_from_makefile(data, "OBJ="))
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except IOError:
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l_depend = []
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d_ref[o] = Module_info(l_children, l_depend)
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pass
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else:
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d_ref[o] = l_children
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return d_ref
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def him_and_all_children(d_ref, l_module):
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def l_module_generalogy_rec(d_chidlren, l_module):
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"""
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From a list of module return the module and all of the genealogy
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"""
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@ -85,7 +63,7 @@ def him_and_all_children(d_ref, l_module):
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if module not in l:
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l.append(module)
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try:
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l.extend(him_and_all_children(d_ref, d_ref[module].l_children))
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l.extend(l_module_generalogy_rec(d_chidlren, d_chidlren[module]))
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except KeyError:
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print >> sys.stderr, "`{0}` not submodule".format(module)
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print >> sys.stderr, "Check the corresponding NEEDED_CHILDREN_MODULES"
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@ -94,116 +72,116 @@ def him_and_all_children(d_ref, l_module):
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return list(set(l))
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def get_dict_genealogy_desc():
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"""
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Get a dic of all the genealogy desc (children and all_children)
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"""
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d_ref = get_dict_genealogy()
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class ModuleHandler:
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d = {}
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dict_child = get_dict_child()
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for module_name in d_ref:
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d[module_name] = him_and_all_children(d_ref,
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d_ref[module_name].l_children)
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@classproperty
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def l_module(self):
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return self.dict_child.keys()
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return d
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@classproperty
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def dict_parent(self):
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"""
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Get a dic of the first parent
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"""
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d_child = self.dict_child
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d = {}
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def get_dict_parent():
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"""
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Get a dic of the first parent
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"""
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d_ref = get_dict_genealogy()
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for module_name in d_child:
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d[module_name] = [i for i in d_child.keys() if module_name in d_child[i]]
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d = {}
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return d
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for module_name in d_ref:
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d[module_name] = [i for i in d_ref.keys()
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if module_name in d_ref[i].l_children]
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@classproperty
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def dict_descendant(self):
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"""
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Get a dic of all the genealogy desc (children and all_children)
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"""
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d = {}
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return d
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d_child = self.dict_child
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for module_name in d_child:
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d[module_name] = l_module_generalogy_rec(d_child,
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d_child[module_name])
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def get_dict_module_boss():
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"""
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Return a dict(module_name) = module_boss
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Module boss is a module who have not parent (a edge) and have module_name
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in is genealogy
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"""
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d_ref_asc = get_dict_parent()
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d_ref_desc = get_dict_genealogy_desc()
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return d
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l_all_module = d_ref_asc.keys()
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@classproperty
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def dict_root(self):
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"""
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Return a dict(module_name) = module_boss
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The top node in a tree.
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"""
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d_asc = self.dict_parent
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d_desc = self.dict_descendant
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d_module_boss = {}
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l_all_module = self.l_module
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for module in l_all_module:
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d_module_boss[module] = [
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p for p in l_all_module
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if module in [p] + d_ref_desc[p] and not d_ref_asc[p]
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][0]
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dict_root = {}
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return d_module_boss
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for module in l_all_module:
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dict_root[module] = [ p for p in l_all_module if module in [p] + d_desc[p] and not d_asc[p]][0]
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return dict_root
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def module_genealogy(module_name):
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"""
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Take a name of a NEEDED_CHILDREN_MODULES
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and return a list of all the {sub, subsub, ...}children
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"""
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@classmethod
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def l_descendant_unique(cls, l_module):
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d_desc = cls.dict_descendant
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d_ref = get_dict_genealogy()
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return him_and_all_children(d_ref, d_ref[module_name].l_children)
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d = {}
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for module in l_module:
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for e in d_desc[module]:
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d[e] = 1
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return d.keys()
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def file_dependency(module_name):
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@classmethod
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def l_reduce_tree(cls, l_module):
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d_ref = get_dict_genealogy()
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l_src, l_obj = d_ref[module_name].l_dependency
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l_d_u = cls.l_descendant_unique(l_module)
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l_module_reduce = []
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for module in l_module:
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if module not in l_d_u:
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l_module_reduce.append(module)
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|
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l_children_module = him_and_all_children(d_ref,
|
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d_ref[module_name].l_children)
|
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for module in l_children_module:
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l_src_dump, l_obj_dump = d_ref[module].l_dependency
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l_src.extend("{0}/{1}".format(module, i) for i in l_src_dump)
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l_obj.extend("IRPF90_temp/{0}/{1}".format(module, os.path.basename(i))
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for i in l_obj_dump)
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return l_module_reduce
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|
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return Dependency(l_src, l_obj)
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@classmethod
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def create_png(cls, l_module):
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"""Create the png of the dependency tree for a l_module"""
|
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|
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# Init
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import pydot
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all_ready_done = []
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|
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def create_png(l_module):
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"""Create the png of the dependency tree for a l_module"""
|
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def draw_module_edge(module, l_children):
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"Draw all the module recursifly"
|
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|
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# Init
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import pydot
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all_ready_done = []
|
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if module not in all_ready_done:
|
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for children in l_children:
|
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# Add Edge
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edge = pydot.Edge(module, children)
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graph.add_edge(edge)
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# Recurs
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draw_module_edge(children, d_ref[children])
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all_ready_done.append(module)
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|
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def draw_module_edge(module, l_children):
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"Draw all the module recursifly"
|
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# Init
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graph = pydot.Dot(graph_type='digraph')
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d_ref = cls.dict_child
|
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|
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if module not in all_ready_done:
|
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for children in l_children:
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# Add Edge
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edge = pydot.Edge(module, children)
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graph.add_edge(edge)
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# Recurs
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draw_module_edge(children, d_ref[children].l_children)
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all_ready_done.append(module)
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# Create all the edge
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for module in l_module:
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node_a = pydot.Node(module, fontcolor="red")
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graph.add_node(node_a)
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draw_module_edge(module, d_ref[module])
|
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|
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# Init
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graph = pydot.Dot(graph_type='digraph')
|
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d_ref = get_dict_genealogy()
|
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|
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# Create all the edge
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for module in l_module:
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||||
node_a = pydot.Node(module, fontcolor="red")
|
||||
graph.add_node(node_a)
|
||||
draw_module_edge(module, d_ref[module].l_children)
|
||||
|
||||
# Save
|
||||
path = '{0}.png'.format("tree_dependency")
|
||||
graph.write_png(path)
|
||||
# Save
|
||||
path = '{0}.png'.format("tree_dependency")
|
||||
graph.write_png(path)
|
||||
|
||||
|
||||
if __name__ == '__main__':
|
||||
@ -220,13 +198,8 @@ if __name__ == '__main__':
|
||||
|
||||
path_file = os.path.basename(dir_)
|
||||
|
||||
if arguments['print_genealogy']:
|
||||
l_all_needed_molule = module_genealogy(path_file)
|
||||
print " ".join(sorted(l_all_needed_molule))
|
||||
if arguments['print_descendant']:
|
||||
print " ".join(sorted(ModuleHandler.l_module))
|
||||
|
||||
if arguments["create_png"]:
|
||||
create_png([path_file])
|
||||
|
||||
if arguments["head_module"]:
|
||||
for module, boss in get_dict_module_boss().iteritems():
|
||||
print module, boss
|
||||
ModuleHandler.create_png([path_file])
|
||||
|
||||
82
scripts/module/qp_create_module.py
Executable file
82
scripts/module/qp_create_module.py
Executable file
@ -0,0 +1,82 @@
|
||||
#!/usr/bin/env python
|
||||
# -*- coding: utf-8 -*-
|
||||
"""
|
||||
Usage: qp_create_module.py list
|
||||
qp_create_module.py create -n <name> [<children_module>...]
|
||||
"""
|
||||
|
||||
import sys
|
||||
import os
|
||||
|
||||
try:
|
||||
from docopt import docopt
|
||||
from module_handler import ModuleHandler
|
||||
from update_README import Doc_key, Needed_key
|
||||
except ImportError:
|
||||
print "source .quantum_package.rc"
|
||||
raise
|
||||
|
||||
|
||||
def save_new_module(path, l_child):
|
||||
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||
# N E E D E D _ C H I L D R E N _ M O D U L E S #
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||
|
||||
try:
|
||||
os.makedirs(path)
|
||||
except OSError:
|
||||
print "The module ({0}) already exist...".format(path)
|
||||
sys.exit(1)
|
||||
|
||||
with open(os.path.join(path, "NEEDED_CHILDREN_MODULES"), "w") as f:
|
||||
f.write(" ".join(l_child))
|
||||
f.write("\n")
|
||||
|
||||
# ~#~#~#~#~#~#~ #
|
||||
# R E A D _ M E #
|
||||
# ~#~#~#~#~#~#~ #
|
||||
|
||||
module_name = os.path.basename(path)
|
||||
|
||||
header = "{0}\n{1}\n{0}\n".format("=" * len(module_name), module_name)
|
||||
|
||||
with open(os.path.join(path, "README.rst"), "w") as f:
|
||||
f.write(header + "\n")
|
||||
f.write(Doc_key + "\n")
|
||||
f.write(Needed_key + "\n")
|
||||
|
||||
|
||||
if __name__ == '__main__':
|
||||
arguments = docopt(__doc__)
|
||||
|
||||
if arguments["list"]:
|
||||
for module in ModuleHandler.l_module:
|
||||
print module
|
||||
|
||||
elif arguments["create"]:
|
||||
l_children = arguments["<children_module>"]
|
||||
|
||||
qpackage_root = os.environ['QPACKAGE_ROOT']
|
||||
path = os.path.join(qpackage_root, "src", arguments["<name>"])
|
||||
|
||||
print "You will create the module:"
|
||||
print path
|
||||
|
||||
for children in l_children:
|
||||
if children not in ModuleHandler.dict_descendant:
|
||||
print "This module ({0}) is not a valide module.".format(children)
|
||||
print "Run `list` flag for the list of module avalaible"
|
||||
print "Aborting..."
|
||||
sys.exit(1)
|
||||
|
||||
print "You ask for this submodule:"
|
||||
print l_children
|
||||
|
||||
print "You can use all the routine in this module"
|
||||
print l_children + ModuleHandler.l_descendant_unique(l_children)
|
||||
|
||||
print "This can be reduce to:"
|
||||
l_child_reduce = ModuleHandler.l_reduce_tree(l_children)
|
||||
print l_child_reduce
|
||||
save_new_module(path, l_child_reduce)
|
||||
@ -1,140 +0,0 @@
|
||||
#!/bin/bash
|
||||
#
|
||||
# usage:
|
||||
# create_module.sh MOs AOs Electrons
|
||||
# Prepares all the files for the creation of a new module.
|
||||
# The first argument is the name of the module
|
||||
# All remaining aruments are dependencies.
|
||||
# Thu Apr 3 01:44:58 CEST 2014
|
||||
|
||||
if [[ -z ${QPACKAGE_ROOT} ]]
|
||||
then
|
||||
print "The QPACKAGE_ROOT environment variable is not set."
|
||||
print "Please reload the quantum_package.rc file."
|
||||
exit -1
|
||||
fi
|
||||
source ${QPACKAGE_ROOT}/scripts/qp_include.sh
|
||||
|
||||
check_current_dir_is_src
|
||||
|
||||
DEBUG=0
|
||||
|
||||
# If DEBUG=1, the print debug info.
|
||||
function debug()
|
||||
{
|
||||
if [[ $DEBUG -eq 1 ]]
|
||||
then
|
||||
function debug()
|
||||
{
|
||||
echo "$@"
|
||||
}
|
||||
else
|
||||
function debug()
|
||||
{
|
||||
:
|
||||
}
|
||||
fi
|
||||
debug $@
|
||||
}
|
||||
|
||||
function fail()
|
||||
{
|
||||
echo "Error: $@"
|
||||
cd "${QPACKAGE_ROOT}/src"
|
||||
rm -rf -- "${MODULE}"
|
||||
exit 1
|
||||
}
|
||||
|
||||
|
||||
|
||||
MODULE=$1
|
||||
|
||||
# Check command line
|
||||
if [[ -z $MODULE ]]
|
||||
then
|
||||
echo "usage: $(basename $0) <NewModuleName>"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
shift
|
||||
|
||||
|
||||
|
||||
# Check if module already exists
|
||||
if [ -d ${MODULE} ]
|
||||
then
|
||||
echo "Error: Module $MODULE already exists"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
debug "Module does not already exist: OK"
|
||||
|
||||
|
||||
# Set up dependencies
|
||||
ALL_MODULES="$(cat NEEDED_MODULES)"
|
||||
echo "Select which modules you are sure you will need: (press q to quit)"
|
||||
NEEDED_MODULES=""
|
||||
select M in ${ALL_MODULES}
|
||||
do
|
||||
if [[ -z $M ]]
|
||||
then
|
||||
break
|
||||
fi
|
||||
NEEDED_MODULES+=" $M"
|
||||
echo "$NEEDED_MODULES"
|
||||
done
|
||||
|
||||
|
||||
|
||||
# Create module directory and go into it
|
||||
mkdir "${QPACKAGE_ROOT}/src/${MODULE}"
|
||||
if [[ $? != 0 ]]
|
||||
then
|
||||
echo "Error: Unable to create module directory."
|
||||
exit 1
|
||||
fi
|
||||
|
||||
if [[ ! -d "${QPACKAGE_ROOT}/src/${MODULE}" ]]
|
||||
then
|
||||
echo "Something strange happened: the"
|
||||
echo "${QPACKAGE_ROOT}/src/${MODULE}"
|
||||
echo "directory was not created."
|
||||
exit 1
|
||||
fi
|
||||
|
||||
cd "${QPACKAGE_ROOT}/src/${MODULE}"
|
||||
if [[ "${PWD}" != "${QPACKAGE_ROOT}/src/${MODULE}" ]]
|
||||
then
|
||||
echo "Something strange happened: we should be in"
|
||||
echo "${QPACKAGE_ROOT}/src/${MODULE}"
|
||||
echo "but we are in"
|
||||
echo "${PWD}"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
debug "Module directory is created."
|
||||
|
||||
|
||||
|
||||
# Create the Makefile
|
||||
"${QPACKAGE_ROOT}/scripts/module/create_Makefile.sh" || fail "Unable to create Makefile"
|
||||
if [[ ! -f Makefile ]]
|
||||
then
|
||||
fail "Makefile was not created"
|
||||
fi
|
||||
debug "Makefile created"
|
||||
|
||||
# Create the NEEDED_MODULES file
|
||||
echo "$NEEDED_MODULES" > NEEDED_CHILDREN_MODULES
|
||||
debug "NEEDED_MODULES created"
|
||||
|
||||
# Create rst templates
|
||||
"${QPACKAGE_ROOT}/scripts/module/create_rst_templates.sh" || fail "Unable to create rst templates"
|
||||
|
||||
|
||||
# Update module list in main NEEDED_MODULES
|
||||
ALL_MODULES+=" ${MODULE}"
|
||||
echo "${ALL_MODULES}" > "${QPACKAGE_ROOT}/src/NEEDED_MODULES"
|
||||
debug "Updated NEEDED_MODULES"
|
||||
|
||||
|
||||
@ -23,19 +23,15 @@ header = """
|
||||
|
||||
def fetch_splitted_data():
|
||||
"""Read the README.rst file and split it in strings:
|
||||
* The description
|
||||
* The assumptions
|
||||
* The documentation
|
||||
* The needed modules
|
||||
The result is given as a list of strings
|
||||
"""
|
||||
|
||||
file = open(README, 'r')
|
||||
data = file.read()
|
||||
file.close()
|
||||
with open(README, 'r') as f:
|
||||
data = f.read()
|
||||
|
||||
# Place sentinels
|
||||
data = data.replace(Assum_key, Sentinel + Assum_key)
|
||||
data = data.replace(Doc_key, Sentinel + Doc_key)
|
||||
data = data.replace(Needed_key, Sentinel + Needed_key)
|
||||
|
||||
|
||||
@ -1,17 +0,0 @@
|
||||
from functools import wraps
|
||||
|
||||
def cache(func):
|
||||
"""
|
||||
A decorator for lazy evaluation off true function
|
||||
"""
|
||||
saved = {}
|
||||
|
||||
@wraps(func)
|
||||
def newfunc(*args):
|
||||
if args in saved:
|
||||
return saved[args]
|
||||
|
||||
result = func(*args)
|
||||
saved[args] = result
|
||||
return result
|
||||
return newfunc
|
||||
@ -3,13 +3,13 @@
|
||||
implicit none
|
||||
integer :: n_pt_sup
|
||||
integer :: prim_power_l_max
|
||||
include 'Utils/constants.F'
|
||||
include 'Utils/constants.include.F'
|
||||
prim_power_l_max = maxval(ao_power)
|
||||
n_pt_max_integrals = 24 * prim_power_l_max + 4
|
||||
n_pt_max_i_x = 8 * prim_power_l_max
|
||||
ASSERT (n_pt_max_i_x-1 <= max_dim)
|
||||
if (n_pt_max_i_x-1 > max_dim) then
|
||||
print *, 'Increase max_dim in Utils/constants.F to ', n_pt_max_i_x-1
|
||||
print *, 'Increase max_dim in Utils/constants.include.F to ', n_pt_max_i_x-1
|
||||
stop 1
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
@ -8,7 +8,7 @@ double precision function aux_basis_four_overlap(i,j,k,l)
|
||||
double precision :: I_center(3),J_center(3),K_center(3),L_center(3)
|
||||
integer :: num_i,num_j,num_k,num_l,dim1,I_power(3),J_power(3),K_power(3),L_power(3)
|
||||
double precision :: overlap_x,overlap_y,overlap_z, overlap
|
||||
include 'Utils/constants.F'
|
||||
include 'Utils/constants.include.F'
|
||||
double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp
|
||||
double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq
|
||||
integer :: iorder_p(3), iorder_q(3)
|
||||
|
||||
@ -9,7 +9,7 @@ double precision function ao_bielec_integral(i,j,k,l)
|
||||
double precision :: I_center(3),J_center(3),K_center(3),L_center(3)
|
||||
integer :: num_i,num_j,num_k,num_l,dim1,I_power(3),J_power(3),K_power(3),L_power(3)
|
||||
double precision :: integral
|
||||
include 'Utils/constants.F'
|
||||
include 'Utils/constants.include.F'
|
||||
double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp
|
||||
double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq
|
||||
integer :: iorder_p(3), iorder_q(3)
|
||||
@ -115,7 +115,7 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
|
||||
double precision :: I_center(3),J_center(3),K_center(3),L_center(3)
|
||||
integer :: num_i,num_j,num_k,num_l,dim1,I_power(3),J_power(3),K_power(3),L_power(3)
|
||||
double precision :: integral
|
||||
include 'Utils/constants.F'
|
||||
include 'Utils/constants.include.F'
|
||||
double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp
|
||||
double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq
|
||||
integer :: iorder_p(3), iorder_q(3)
|
||||
@ -519,7 +519,7 @@ double precision function general_primitive_integral(dim, &
|
||||
! Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
|
||||
END_DOC
|
||||
integer,intent(in) :: dim
|
||||
include 'Utils/constants.F'
|
||||
include 'Utils/constants.include.F'
|
||||
double precision, intent(in) :: P_new(0:max_dim,3),P_center(3),fact_p,p,p_inv
|
||||
double precision, intent(in) :: Q_new(0:max_dim,3),Q_center(3),fact_q,q,q_inv
|
||||
integer, intent(in) :: iorder_p(3)
|
||||
@ -665,7 +665,7 @@ double precision function ERI(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,
|
||||
integer :: n_pt_sup
|
||||
double precision :: p,q,denom,coeff
|
||||
double precision :: I_f
|
||||
include 'Utils/constants.F'
|
||||
include 'Utils/constants.include.F'
|
||||
if(iand(a_x+b_x+c_x+d_x,1).eq.1.or.iand(a_y+b_y+c_y+d_y,1).eq.1.or.iand(a_z+b_z+c_z+d_z,1).eq.1)then
|
||||
ERI = 0.d0
|
||||
return
|
||||
@ -859,7 +859,7 @@ subroutine give_polynom_mult_center_x(P_center,Q_center,a_x,d_x,p,q,n_pt_in,pq_i
|
||||
integer, intent(in) :: a_x,d_x
|
||||
double precision, intent(in) :: P_center, Q_center
|
||||
double precision, intent(in) :: p,q,pq_inv,p10_1,p01_1,p10_2,p01_2,pq_inv_2
|
||||
include 'Utils/constants.F'
|
||||
include 'Utils/constants.include.F'
|
||||
double precision,intent(out) :: d(0:max_dim)
|
||||
double precision :: accu
|
||||
accu = 0.d0
|
||||
@ -916,7 +916,7 @@ subroutine I_x1_pol_mult(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
|
||||
! recursive function involved in the bielectronic integral
|
||||
END_DOC
|
||||
integer , intent(in) :: n_pt_in
|
||||
include 'Utils/constants.F'
|
||||
include 'Utils/constants.include.F'
|
||||
double precision,intent(inout) :: d(0:max_dim)
|
||||
integer,intent(inout) :: nd
|
||||
integer, intent(in) :: a,c
|
||||
@ -950,7 +950,7 @@ recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt
|
||||
! recursive function involved in the bielectronic integral
|
||||
END_DOC
|
||||
integer , intent(in) :: n_pt_in
|
||||
include 'Utils/constants.F'
|
||||
include 'Utils/constants.include.F'
|
||||
double precision,intent(inout) :: d(0:max_dim)
|
||||
integer,intent(inout) :: nd
|
||||
integer, intent(in) :: a,c
|
||||
@ -1036,7 +1036,7 @@ recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
|
||||
! recursive function involved in the bielectronic integral
|
||||
END_DOC
|
||||
integer , intent(in) :: n_pt_in
|
||||
include 'Utils/constants.F'
|
||||
include 'Utils/constants.include.F'
|
||||
double precision,intent(inout) :: d(0:max_dim)
|
||||
integer,intent(inout) :: nd
|
||||
integer, intent(in) :: c
|
||||
@ -1090,7 +1090,7 @@ recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
|
||||
! recursive function involved in the bielectronic integral
|
||||
END_DOC
|
||||
integer , intent(in) :: n_pt_in
|
||||
include 'Utils/constants.F'
|
||||
include 'Utils/constants.include.F'
|
||||
double precision,intent(inout) :: d(0:max_dim)
|
||||
integer,intent(inout) :: nd
|
||||
integer, intent(in) :: c
|
||||
@ -1152,7 +1152,7 @@ recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
|
||||
! recursive function involved in the bielectronic integral
|
||||
END_DOC
|
||||
integer , intent(in) :: dim
|
||||
include 'Utils/constants.F'
|
||||
include 'Utils/constants.include.F'
|
||||
double precision :: d(0:max_dim)
|
||||
integer,intent(inout) :: nd
|
||||
integer, intent(in) :: c
|
||||
|
||||
@ -148,7 +148,7 @@ double precision :: P_center(3)
|
||||
double precision :: d(0:n_pt_in),pouet,coeff,rho,dist,const,pouet_2,p,p_inv,factor
|
||||
double precision :: I_n_special_exact,integrate_bourrin,I_n_bibi
|
||||
double precision :: V_e_n,const_factor,dist_integral,tmp
|
||||
include 'Utils/constants.F'
|
||||
include 'Utils/constants.include.F'
|
||||
if ( (A_center(1)/=B_center(1)).or. &
|
||||
(A_center(2)/=B_center(2)).or. &
|
||||
(A_center(3)/=B_center(3)).or. &
|
||||
@ -351,7 +351,7 @@ recursive subroutine I_x1_pol_mult_mono_elec(a,c,R1x,R1xp,R2x,d,nd,n_pt_in)
|
||||
integer,intent(inout) :: nd
|
||||
integer, intent(in):: a,c
|
||||
double precision, intent(in) :: R1x(0:2),R1xp(0:2),R2x(0:2)
|
||||
include 'Utils/constants.F'
|
||||
include 'Utils/constants.include.F'
|
||||
double precision :: X(0:max_dim)
|
||||
double precision :: Y(0:max_dim)
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X, Y
|
||||
@ -417,7 +417,7 @@ end
|
||||
recursive subroutine I_x2_pol_mult_mono_elec(c,R1x,R1xp,R2x,d,nd,dim)
|
||||
implicit none
|
||||
integer , intent(in) :: dim
|
||||
include 'Utils/constants.F'
|
||||
include 'Utils/constants.include.F'
|
||||
double precision :: d(0:max_dim)
|
||||
integer,intent(inout) :: nd
|
||||
integer, intent(in):: c
|
||||
@ -492,7 +492,7 @@ implicit none
|
||||
double precision :: alpha
|
||||
integer :: n
|
||||
double precision :: dble_fact
|
||||
include 'Utils/constants.F'
|
||||
include 'Utils/constants.include.F'
|
||||
|
||||
!if(iand(n,1).eq.1)then
|
||||
! int_gaus_pol= 0.d0
|
||||
@ -521,7 +521,7 @@ double precision function V_r(n,alpha)
|
||||
implicit none
|
||||
double precision :: alpha, fact
|
||||
integer :: n
|
||||
include 'Utils/constants.F'
|
||||
include 'Utils/constants.include.F'
|
||||
if(iand(n,1).eq.1)then
|
||||
V_r = 0.5d0 * fact(ishft(n,-1)) / (alpha ** (ishft(n,-1) + 1))
|
||||
else
|
||||
@ -549,7 +549,7 @@ implicit none
|
||||
!! integral on "theta" with boundaries ( 0 ; pi) of [ cos(theta) **n sin(theta) **m ]
|
||||
integer :: n,m,i
|
||||
double precision :: Wallis, prod
|
||||
include 'Utils/constants.F'
|
||||
include 'Utils/constants.include.F'
|
||||
V_theta = 0.d0
|
||||
prod = 1.d0
|
||||
do i = 0,ishft(n,-1)-1
|
||||
@ -565,7 +565,7 @@ double precision function Wallis(n)
|
||||
implicit none
|
||||
double precision :: fact
|
||||
integer :: n,p
|
||||
include 'Utils/constants.F'
|
||||
include 'Utils/constants.include.F'
|
||||
if(iand(n,1).eq.0)then
|
||||
Wallis = fact(ishft(n,-1))
|
||||
Wallis = pi * fact(n) / (dble(ibset(0_8,n)) * (Wallis+Wallis)*Wallis)
|
||||
|
||||
@ -1,10 +0,0 @@
|
||||
integer, parameter :: max_dim = 255
|
||||
integer, parameter :: SIMD_vector = 32
|
||||
|
||||
double precision, parameter :: pi = dacos(-1.d0)
|
||||
double precision, parameter :: sqpi = dsqrt(dacos(-1.d0))
|
||||
double precision, parameter :: pi_5_2 = 34.9868366552d0
|
||||
double precision, parameter :: dfour_pi = 4.d0*dacos(-1.d0)
|
||||
double precision, parameter :: dtwo_pi = 2.d0*dacos(-1.d0)
|
||||
double precision, parameter :: inv_sq_pi = 1.d0/dsqrt(dacos(-1.d0))
|
||||
double precision, parameter :: inv_sq_pi_2 = 0.5d0/dsqrt(dacos(-1.d0))
|
||||
@ -6,7 +6,7 @@ subroutine give_explicit_poly_and_gaussian_x(P_new,P_center,p,fact_k,iorder,alph
|
||||
! fact_k (x-x_P)^iorder(1) (y-y_P)^iorder(2) (z-z_P)^iorder(3) exp(-p(r-P)^2)
|
||||
END_DOC
|
||||
implicit none
|
||||
include 'constants.F'
|
||||
include 'constants.include.F'
|
||||
integer, intent(in) :: dim
|
||||
integer, intent(in) :: a,b ! powers : (x-xa)**a_x = (x-A(1))**a(1)
|
||||
double precision, intent(in) :: alpha, beta ! exponents
|
||||
@ -53,7 +53,7 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
|
||||
! * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
|
||||
END_DOC
|
||||
implicit none
|
||||
include 'constants.F'
|
||||
include 'constants.include.F'
|
||||
integer, intent(in) :: dim
|
||||
integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1)
|
||||
double precision, intent(in) :: alpha, beta ! exponents
|
||||
@ -131,7 +131,7 @@ subroutine give_explicit_poly_and_gaussian_double(P_new,P_center,p,fact_k,iorder
|
||||
! * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
|
||||
END_DOC
|
||||
implicit none
|
||||
include 'constants.F'
|
||||
include 'constants.include.F'
|
||||
integer, intent(in) :: dim
|
||||
integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1)
|
||||
double precision, intent(in) :: alpha, beta, gama ! exponents
|
||||
@ -415,7 +415,7 @@ double precision function F_integral(n,p)
|
||||
double precision :: p
|
||||
integer :: i,j
|
||||
double precision :: accu,sqrt_p,fact_ratio,tmp,fact
|
||||
include 'constants.F'
|
||||
include 'constants.include.F'
|
||||
if(n < 0)then
|
||||
F_integral = 0.d0
|
||||
endif
|
||||
@ -441,7 +441,7 @@ double precision function rint(n,rho)
|
||||
! \int_0^1 dx \exp(-p x^2) x^n
|
||||
!
|
||||
END_DOC
|
||||
include 'constants.F'
|
||||
include 'constants.include.F'
|
||||
double precision :: rho,u,rint1,v,val0,rint_large_n,u_inv
|
||||
integer :: n,k
|
||||
double precision :: two_rho_inv
|
||||
@ -486,7 +486,7 @@ double precision function rint_sum(n_pt_out,rho,d1)
|
||||
BEGIN_DOC
|
||||
! Needed for the calculation of two-electron integrals.
|
||||
END_DOC
|
||||
include 'constants.F'
|
||||
include 'constants.include.F'
|
||||
integer, intent(in) :: n_pt_out
|
||||
double precision, intent(in) :: rho,d1(0:n_pt_out)
|
||||
double precision :: u,rint1,v,val0,rint_large_n,u_inv
|
||||
|
||||
@ -46,7 +46,7 @@
|
||||
|
||||
double precision function rinteg(n,u)
|
||||
implicit double precision(a-h,o-z)
|
||||
include 'constants.F'
|
||||
include 'constants.include.F'
|
||||
! pi=dacos(-1.d0)
|
||||
ichange=1
|
||||
factor=1.d0
|
||||
|
||||
@ -6,7 +6,7 @@ double precision function overlap_gaussian_x(A_center,B_center,alpha,beta,power_
|
||||
! \sum_{-infty}^{+infty} (x-A_x)^ax (x-B_x)^bx exp(-alpha(x-A_x)^2) exp(-beta(x-B_X)^2) dx
|
||||
!
|
||||
END_DOC
|
||||
include 'constants.F'
|
||||
include 'constants.include.F'
|
||||
integer,intent(in) :: dim ! dimension maximum for the arrays representing the polynomials
|
||||
double precision,intent(in) :: A_center,B_center ! center of the x1 functions
|
||||
integer,intent(in) :: power_A, power_B ! power of the x1 functions
|
||||
@ -34,7 +34,7 @@ end
|
||||
|
||||
subroutine overlap_A_B_C(dim,alpha,beta,gama,a,b,A_center,B_center,Nucl_center,overlap)
|
||||
implicit none
|
||||
include 'constants.F'
|
||||
include 'constants.include.F'
|
||||
integer, intent(in) :: dim
|
||||
integer, intent(in) :: a(3),b(3) ! powers : (x-xa)**a_x = (x-A(1))**a(1)
|
||||
double precision, intent(in) :: alpha, beta, gama ! exponents
|
||||
@ -120,7 +120,7 @@ subroutine overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,&
|
||||
! S = S_x S_y S_z
|
||||
!
|
||||
END_DOC
|
||||
include 'constants.F'
|
||||
include 'constants.include.F'
|
||||
integer,intent(in) :: dim ! dimension maximum for the arrays representing the polynomials
|
||||
double precision,intent(in) :: A_center(3),B_center(3) ! center of the x1 functions
|
||||
double precision, intent(in) :: alpha,beta
|
||||
|
||||
@ -51,7 +51,7 @@ integer function align_double(n)
|
||||
! Compute 1st dimension such that it is aligned for vectorization.
|
||||
END_DOC
|
||||
integer :: n
|
||||
include 'constants.F'
|
||||
include 'constants.include.F'
|
||||
if (mod(n,SIMD_vector/4) /= 0) then
|
||||
align_double= n + SIMD_vector/4 - mod(n,SIMD_vector/4)
|
||||
else
|
||||
|
||||
Loading…
Reference in New Issue
Block a user