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mirror of https://github.com/LCPQ/quantum_package synced 2024-06-26 15:12:14 +02:00

Refortorisation of update_readme

This commit is contained in:
Thomas Applencourt 2015-07-28 16:45:45 +02:00
parent 5e98b8c2ae
commit b97e337f4b
22 changed files with 291 additions and 291 deletions

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@ -22,7 +22,6 @@ Properties
Pseudo Pseudo
Selectors_full Selectors_full
Utils Utils
exc_degree
ezfio_interface.irp.f ezfio_interface.irp.f
full_ci full_ci
full_ci_no_skip full_ci_no_skip

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@ -4,10 +4,22 @@ Full_CI Module
Performs a perturbatively selected Full-CI. Performs a perturbatively selected Full-CI.
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
Documentation Documentation
============= =============
.. Do not edit this section. It was auto-generated from the .. Do not edit this section It was auto-generated
.. by the `update_README.py` script. .. by the `update_README.py` script.
`full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/full_ci_no_skip.irp.f#L1>`_ `full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/full_ci_no_skip.irp.f#L1>`_
@ -153,15 +165,3 @@ Documentation
`var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/var_pt2_ratio.irp.f#L1>`_ `var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/var_pt2_ratio.irp.f#L1>`_
Undocumented Undocumented
Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_

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@ -5,10 +5,21 @@ Generators_full Module
All the determinants of the wave function are generators. In this way, the Full CI All the determinants of the wave function are generators. In this way, the Full CI
space is explored. space is explored.
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
Documentation Documentation
============= =============
.. Do not edit this section. It was auto-generated from the .. Do not edit this section It was auto-generated
.. by the `update_README.py` script. .. by the `update_README.py` script.
`degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L43>`_ `degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L43>`_
@ -37,14 +48,3 @@ Documentation
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L58>`_ `size_select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L58>`_
Size of the select_max array Size of the select_max array
Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_

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@ -7,7 +7,7 @@ From the 140 molecules of the G2 set, only LiO, ONa don't converge well.
Needed Modules Needed Modules
============== ==============
.. Do not edit this section. It was auto-generated from the .. Do not edit this section It was auto-generated
.. by the `update_README.py` script. .. by the `update_README.py` script.
.. image:: tree_dependency.png .. image:: tree_dependency.png
@ -18,7 +18,7 @@ Needed Modules
Documentation Documentation
============= =============
.. Do not edit this section. It was auto-generated from the .. Do not edit this section It was auto-generated
.. by the `update_README.py` script. .. by the `update_README.py` script.
`ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L102>`_ `ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L102>`_

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@ -67,10 +67,21 @@ Assumptions
pt2_.... pt2_....
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
Documentation Documentation
============= =============
.. Do not edit this section. It was auto-generated from the .. Do not edit this section It was auto-generated
.. by the `update_README.py` script. .. by the `update_README.py` script.
`do_pt2_end <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/ezfio_interface.irp.f#L6>`_ `do_pt2_end <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/ezfio_interface.irp.f#L6>`_
@ -350,14 +361,3 @@ Documentation
The selection process stops when the energy ratio variational/(variational+PT2) The selection process stops when the energy ratio variational/(variational+PT2)
is equal to var_pt2_ratio is equal to var_pt2_ratio
Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_

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@ -2,10 +2,20 @@
Properties Module Properties Module
================= =================
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
Documentation Documentation
============= =============
.. Do not edit this section. It was auto-generated from the .. Do not edit this section It was auto-generated
.. by the `update_README.py` script. .. by the `update_README.py` script.
`ao_integrated_delta_rho_all_points <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L61>`_ `ao_integrated_delta_rho_all_points <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L61>`_
@ -142,13 +152,3 @@ Documentation
`z_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/ezfio_interface.irp.f#L6>`_ `z_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/ezfio_interface.irp.f#L6>`_
z point on which the integrated delta rho is calculated z point on which the integrated delta rho is calculated
Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_

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@ -2,10 +2,21 @@
Selectors_full Module Selectors_full Module
===================== =====================
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
Documentation Documentation
============= =============
.. Do not edit this section. It was auto-generated from the .. Do not edit this section It was auto-generated
.. by the `update_README.py` script. .. by the `update_README.py` script.
`coef_hf_selector <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L28>`_ `coef_hf_selector <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L28>`_
@ -175,14 +186,3 @@ Documentation
`psi_selectors_size <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L3>`_ `psi_selectors_size <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L3>`_
Undocumented Undocumented
Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_

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@ -23,12 +23,11 @@ except ImportError:
"..", "..",
"..", "..",
"quantum_package.rc")) "quantum_package.rc"))
print """
Error: print "\n".join(["", "Error:", "source %s" % f, ""])
source %s
""" % f
sys.exit(1) sys.exit(1)
# __ # __
# /__ | _ |_ _. | _. ._ o _. |_ | _ _ # /__ | _ |_ _. | _. ._ o _. |_ | _ _
# \_| | (_) |_) (_| | \/ (_| | | (_| |_) | (/_ _> # \_| | (_) |_) (_| | \/ (_| | | (_| |_) | (/_ _>
@ -516,7 +515,7 @@ def ninja_readme_rule():
For not dealted the readme when ninja -t clean and the generator option For not dealted the readme when ninja -t clean and the generator option
""" """
l_string = ["rule build_readme", l_string = ["rule build_readme",
" command = cd $module_abs ; update_README.py $module_root", " command = qp_update_readme.py $module_abs --root_module $module_root",
" description = update_README $module_rel", " description = update_README $module_rel",
" generator = 1", ""] " generator = 1", ""]
@ -552,7 +551,8 @@ def ninja_readme_build(path_module, d_irp, dict_root_path):
# / # /
def get_binaries(path_module): def get_binaries(path_module):
""" """
Return the list of binaries (Path= namedtuple('Path', ['abs', 'rel']) for a module Return the list of binaries
(Path= namedtuple('Path', ['abs', 'rel']) for a module
""" """
import subprocess import subprocess
@ -729,7 +729,7 @@ def ninja_dot_tree_build(path_module, l_module):
# |\/| _ _| | _ # |\/| _ _| | _
# | | (_) (_| |_| | (/_ # | | (_) (_| |_| | (/_
# #
def create_build_ninja_module(path_module): def save_subninja_file(path_module):
l_string = ["builddir = {0}".format(os.path.dirname(ROOT_BUILD_NINJA)), l_string = ["builddir = {0}".format(os.path.dirname(ROOT_BUILD_NINJA)),
""] ""]
@ -929,9 +929,6 @@ if __name__ == "__main__":
for module_to_compile in l_module: for module_to_compile in l_module:
if arguments["--development"]:
create_build_ninja_module(module_to_compile)
# ~#~#~#~#~#~#~#~ # # ~#~#~#~#~#~#~#~ #
# S y m l i n k # # S y m l i n k #
# ~#~#~#~#~#~#~#~ # # ~#~#~#~#~#~#~#~ #
@ -946,19 +943,18 @@ if __name__ == "__main__":
l_string += ninja_irpf90_make_build(module_to_compile, l_children, l_string += ninja_irpf90_make_build(module_to_compile, l_children,
d_irp) d_irp)
if arguments["--development"]: l_string += ninja_binaries_build(module_to_compile, l_children,
l_string += ninja_binaries_build(module_to_compile, l_children, d_binaries)
d_binaries)
elif arguments["--production"]: if arguments["--development"]:
l_string += ninja_binaries_build(module_to_compile, l_children,
d_binaries)
l_string += ninja_module_build(module_to_compile, d_binaries) l_string += ninja_module_build(module_to_compile, d_binaries)
l_string += ninja_gitignore_build(module_to_compile, d_binaries, l_string += ninja_gitignore_build(module_to_compile, d_binaries,
l_symlink) l_symlink)
save_subninja_file(module_to_compile)
# ~#~#~#~#~ # # ~#~#~#~#~ #
# S a v e s # # S a v e s #
# ~#~#~#~#~ # # ~#~#~#~#~ #

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@ -30,7 +30,6 @@ except ImportError:
raise raise
# Canot cache for namedtuple are not hashable
def is_module(path_module): def is_module(path_module):
return os.path.isfile(os.path.join(QP_SRC, path_module, return os.path.isfile(os.path.join(QP_SRC, path_module,
"NEEDED_CHILDREN_MODULES")) "NEEDED_CHILDREN_MODULES"))
@ -290,4 +289,3 @@ if __name__ == '__main__':
l_text = l_dir + l_file + l_symlink + l_exe l_text = l_dir + l_file + l_symlink + l_exe
l_text.sort() l_text.sort()
f.write("\n".join(l_text)) f.write("\n".join(l_text))

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@ -0,0 +1,196 @@
#!/usr/bin/env python
# -*- coding: utf-8 -*-
"""
Updates the README.rst of a module
Usage:
qp_update_readme.py [<module_path>...] [--root_module=<module_path>]
Options:
path_readme: All the absolute path you want to update.
By default is the cwd
--root_module: Is the path of the root module who containt the tags file.
By default is the cwd
"""
import sys
try:
from docopt import docopt
except:
print "Please check if you have sourced the .quantum_package.rc"
print "(`source .quantum_package.rc`)"
print sys.exit(1)
import os
from collections import namedtuple
from collections import defaultdict
def header_format(str_):
return "{0}\n{1}\n".format(str_, "=" * len(str_))
D_KEY = {"needed_module": header_format("Needed Modules"),
"documentation": header_format("Documentation")}
URL = "http://github.com/LCPQ/quantum_package/tree/master/src"
HEADER = "\n".join([".. Do not edit this section It was auto-generated",
".. by the `update_README.py` script."])
# d[Path] ={humain, needed_module, documentation}
d_readme = defaultdict(dict)
def fetch_splitted_data(l_module_readme):
"""Read the README.rst file and split it in strings:
* The documentation
* The needed modules
The result is given as a list of strings
"""
sentinel = "@@$%&@@"
for path_readme in l_module_readme:
with open(os.path.join(path_readme, "README.rst"), 'r') as f:
data = f.read()
# Place sentinels
for v in D_KEY.values():
data = data.replace(v, sentinel + v)
# Now Split data using the sentinels
d_readme[path_readme] = {"human": data.split(sentinel)[0]}
def update_needed(d_readme):
"""Read the NEEDED_CHILDREN_MODULES file, and replace the data with it.
Create the links to the GitHub pages."""
header_image = ".. image:: tree_dependency.png"
for path in d_readme:
with open(os.path.join(path, 'NEEDED_CHILDREN_MODULES'), 'r') as f:
modules = f.read()
if modules.strip():
l_module = ['* `{0} <{1}>`_'.format(name, os.path.join(URL, name))
for name in modules.split()]
l_module_section = [D_KEY["needed_module"],
HEADER, '',
header_image, '',
'\n'.join(l_module), '', '']
else:
l_module_section = ""
d_readme[path]["needed_module"] = "\n".join(l_module_section)
def extract_doc(item):
"""Extracts the documentation contained in IRPF90_man file"""
path = os.path.join(ROOT_module, "IRPF90_man/%s.l" % (item))
with open(path, 'r') as f:
l_line = f.readlines()
result = []
inside = False
for line in l_line:
if not inside:
inside = line.startswith(".SH Description")
else:
if line.startswith(".SH"):
break
result.append(" {0}".format(line.strip()))
if not result:
result = [" Undocumented"]
return "\n".join(result) + "\n"
def update_documentation(ROOT_module, d_readme):
"""Reads the BEGIN_DOC ... END_DOC blocks and builds the documentation"""
IRP_info = namedtuple('IRP_info', ["module", "file", "provider", "line"])
# If the file does not exist, don't do anything
path = os.path.join(ROOT_module, "tags")
with open(path, 'r') as f:
dump = f.readlines()
d_info = defaultdict(list)
for i in dump:
# i =
# output_cpu_time_0 Ezfio_files/output.irp.f 2
provider, irp_file_raw, ligne = i.split()
for path in d_readme:
if ROOT_module == path and "/" not in irp_file_raw:
d_info[path].append(IRP_info(os.path.basename(path),
irp_file_raw,
provider,
ligne))
elif "/" in irp_file_raw and os.path.dirname(irp_file_raw) in path:
module, irp_file = os.path.split(irp_file_raw)
d_info[path].append(IRP_info(module, irp_file, provider, ligne))
for path in d_readme:
l_doc = []
for irp in d_info[path]:
url = os.path.join(URL, os.path.basename(path), irp.file)
doc = extract_doc(irp.provider)
l_doc += ["`{0} <{1}#L{2}>`_".format(irp.provider, url, irp.line),
doc,
""]
l_doc_section = [D_KEY["documentation"],
HEADER, '',
"\n".join(l_doc)]
d_readme[path]["documentation"] = "\n".join(l_doc_section)
if __name__ == '__main__':
arguments = docopt(__doc__)
if arguments["--root_module"]:
ROOT_module = os.path.realpath(arguments["--root_module"])
else:
ROOT_module = os.getcwd()
if not arguments["<module_path>"]:
l_module_readme = [os.path.join(os.getcwd())]
else:
l_module_readme = arguments["<module_path>"]
try:
fetch_splitted_data(l_module_readme)
except IOError:
print l_module_readme, "is not a module and/or",
print "have not a `README.rst` file inside"
print "Abort..."
sys.exit(1)
update_needed(d_readme)
update_documentation(ROOT_module, d_readme)
for path, d in d_readme.iteritems():
with open(os.path.join(path, "README.rst"), 'w') as f:
for k in ["human",
"needed_module",
"documentation"]:
f.write(d[k])

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@ -1,188 +0,0 @@
#!/usr/bin/env python
"""Updates the README.rst file as the include directive is disabled on GitHub."""
__date__ = "Thu Apr 3 23:06:18 CEST 2014"
__author__ = "Anthony Scemama<scemama@irsamc.ups-tlse.fr> & TApplencourt "
README = "README.rst"
Assum_key = "Assumptions\n===========\n"
Needed_key = "Needed Modules\n==============\n"
Doc_key = "Documentation\n=============\n"
Sentinel = "@@$%&@@"
URL = "http://github.com/LCPQ/quantum_package/tree/master/src/"
import os
import subprocess
from collections import namedtuple
import sys
"""
NEED to call in a module
First arg can be the root parent
"""
try:
ROOT_module = os.path.realpath(sys.argv[1])
except:
ROOT_module = os.getcwd()
if ROOT_module != os.getcwd():
change = True
else:
change = False
MODULE_NAME = os.path.basename(os.getcwd())
header = """
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
"""
def fetch_splitted_data():
"""Read the README.rst file and split it in strings:
* The documentation
* The needed modules
The result is given as a list of strings
"""
with open(README, 'r') as f:
data = f.read()
# Place sentinels
data = data.replace(Doc_key, Sentinel + Doc_key)
data = data.replace(Needed_key, Sentinel + Needed_key)
# Now Split data using the sentinels
result = data.split(Sentinel)
return result
def update_needed(data):
"""Read the NEEDED_CHILDREN_MODULES file, and replace the data with it.
Create the links to the GitHub pages."""
with open('NEEDED_CHILDREN_MODULES', 'r') as f:
modules = f.read()
header_image = ".. image:: tree_dependency.png\n\n"
if modules.strip():
modules = ['* `{0} <{1}>`_'.format(name, os.path.join(URL, name))
for name in modules.split()]
modules = "\n".join(modules)
modules = Needed_key + header + header_image + modules + '\n\n'
has_modules = False
for i in range(len(data)):
if data[i].startswith(Needed_key):
has_modules = True
data[i] = modules
if not has_modules:
data.append(modules)
return data
def extract_doc(item):
"""Extracts the documentation contained in IRPF90_man file"""
path = os.path.join(ROOT_module, "IRPF90_man/%s.l" % (item))
with open(path, 'r') as f:
l_line = f.readlines()
result = []
inside = False
for line in l_line:
if not inside:
inside = line.startswith(".SH Description")
else:
if line.startswith(".SH"):
break
result.append(" {0}".format(line.strip()))
if not result:
result = [" Undocumented"]
return "\n".join(result) + '\n'
def update_documentation(data):
"""Reads the BEGIN_DOC ... END_DOC blocks and builds the documentation"""
IRP_info = namedtuple('IRP_info', ["name", "file", "line"])
# If the file does not exist, don't do anything
path = os.path.join(ROOT_module, "tags")
with open(path, 'r') as f:
dump = f.readlines()
l_info = []
for i in dump:
name, f, ligne = i.split()
if not change and "/" not in i:
l_info.append(IRP_info(name, f, ligne))
elif change and MODULE_NAME in i:
l_info.append(IRP_info(name, f.split("/")[-1], ligne))
l_line = []
for irp in l_info:
url = os.path.join(URL, MODULE_NAME, irp.file)
doc = extract_doc(irp.name)
l_line += ["`{0} <{1}#L{2}>`_".format(irp.name, url, irp.line), doc,
""]
documentation = Doc_key + header + "\n".join(l_line)
has_doc = False
for i in range(len(data)):
if data[i].startswith(Doc_key):
has_doc = True
data[i] = documentation
if not has_doc:
data.append(documentation)
return data
def git_add():
"""Executes:
git add README.rst
throw an error if git is not precent"""
try:
# pipe output to /dev/null for silence
null = open("/dev/null", "w")
subprocess.Popen("git add README.rst", stdout=null, stderr=null)
null.close()
except OSError:
raise
def main():
data = fetch_splitted_data()
data = update_documentation(data)
data = update_needed(data)
output = ''.join(data)
with open(README, 'w') as f:
f.write(output)
try:
git_add()
except OSError:
pass
if __name__ == '__main__':
main()

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@ -33,7 +33,7 @@ Assumptions
Needed Modules Needed Modules
============== ==============
.. Do not edit this section. It was auto-generated from the .. Do not edit this section It was auto-generated
.. by the `update_README.py` script. .. by the `update_README.py` script.
.. image:: tree_dependency.png .. image:: tree_dependency.png
@ -43,7 +43,7 @@ Needed Modules
Documentation Documentation
============= =============
.. Do not edit this section. It was auto-generated from the .. Do not edit this section It was auto-generated
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`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L24>`_ `ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L24>`_

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@ -37,7 +37,7 @@ Assumptions
Needed Modules Needed Modules
============== ==============
.. Do not edit this section. It was auto-generated from the .. Do not edit this section It was auto-generated
.. by the `update_README.py` script. .. by the `update_README.py` script.
.. image:: tree_dependency.png .. image:: tree_dependency.png
@ -47,7 +47,7 @@ Needed Modules
Documentation Documentation
============= =============
.. Do not edit this section. It was auto-generated from the .. Do not edit this section It was auto-generated
.. by the `update_README.py` script. .. by the `update_README.py` script.
`bitstring_to_hexa <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L98>`_ `bitstring_to_hexa <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L98>`_

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@ -29,7 +29,7 @@ Assumptions
Needed Modules Needed Modules
============== ==============
.. Do not edit this section. It was auto-generated from the .. Do not edit this section It was auto-generated
.. by the `update_README.py` script. .. by the `update_README.py` script.
.. image:: tree_dependency.png .. image:: tree_dependency.png
@ -40,7 +40,7 @@ Needed Modules
Documentation Documentation
============= =============
.. Do not edit this section. It was auto-generated from the .. Do not edit this section It was auto-generated
.. by the `update_README.py` script. .. by the `update_README.py` script.
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L962>`_ `a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L962>`_

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@ -21,7 +21,7 @@ Assumptions
Needed Modules Needed Modules
============== ==============
.. Do not edit this section. It was auto-generated from the .. Do not edit this section It was auto-generated
.. by the `update_README.py` script. .. by the `update_README.py` script.
.. image:: tree_dependency.png .. image:: tree_dependency.png
@ -31,7 +31,7 @@ Needed Modules
Documentation Documentation
============= =============
.. Do not edit this section. It was auto-generated from the .. Do not edit this section It was auto-generated
.. by the `update_README.py` script. .. by the `update_README.py` script.
`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L28>`_ `elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L28>`_

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@ -13,7 +13,7 @@ MO integral, use ``get_mo_bielec_integral(i,j,k,l,mo_integrals_map)`` or
Needed Modules Needed Modules
============== ==============
.. Do not edit this section. It was auto-generated from the .. Do not edit this section It was auto-generated
.. by the `update_README.py` script. .. by the `update_README.py` script.
.. image:: tree_dependency.png .. image:: tree_dependency.png
@ -24,7 +24,7 @@ Needed Modules
Documentation Documentation
============= =============
.. Do not edit this section. It was auto-generated from the .. Do not edit this section It was auto-generated
.. by the `update_README.py` script. .. by the `update_README.py` script.
`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L42>`_ `add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L42>`_

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@ -1,7 +1,7 @@
Needed Modules Needed Modules
============== ==============
.. Do not edit this section. It was auto-generated from the .. Do not edit this section It was auto-generated
.. by the `update_README.py` script. .. by the `update_README.py` script.
.. image:: tree_dependency.png .. image:: tree_dependency.png
@ -12,7 +12,7 @@ Needed Modules
Documentation Documentation
============= =============
.. Do not edit this section. It was auto-generated from the .. Do not edit this section It was auto-generated
.. by the `update_README.py` script. .. by the `update_README.py` script.
`ao_deriv2_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/kin_ao_ints.irp.f#L1>`_ `ao_deriv2_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/kin_ao_ints.irp.f#L1>`_

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@ -5,7 +5,7 @@ MOGuess Module
Needed Modules Needed Modules
============== ==============
.. Do not edit this section. It was auto-generated from the .. Do not edit this section It was auto-generated
.. by the `update_README.py` script. .. by the `update_README.py` script.
.. image:: tree_dependency.png .. image:: tree_dependency.png
@ -15,7 +15,7 @@ Needed Modules
Documentation Documentation
============= =============
.. Do not edit this section. It was auto-generated from the .. Do not edit this section It was auto-generated
.. by the `update_README.py` script. .. by the `update_README.py` script.
`ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L2>`_ `ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L2>`_

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@ -33,7 +33,7 @@ ASSUMPTONS
Needed Modules Needed Modules
============== ==============
.. Do not edit this section. It was auto-generated from the .. Do not edit this section It was auto-generated
.. by the `update_README.py` script. .. by the `update_README.py` script.
.. image:: tree_dependency.png .. image:: tree_dependency.png
@ -44,7 +44,7 @@ Needed Modules
Documentation Documentation
============= =============
.. Do not edit this section. It was auto-generated from the .. Do not edit this section It was auto-generated
.. by the `update_README.py` script. .. by the `update_README.py` script.
`ao_to_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L136>`_ `ao_to_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L136>`_

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@ -9,7 +9,7 @@ The coordinates are expressed in atomic units.
Needed Modules Needed Modules
============== ==============
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.. image:: tree_dependency.png .. image:: tree_dependency.png
@ -20,7 +20,7 @@ Needed Modules
Documentation Documentation
============= =============
.. Do not edit this section. It was auto-generated from the .. Do not edit this section It was auto-generated
.. by the `update_README.py` script. .. by the `update_README.py` script.
`element_name <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L172>`_ `element_name <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L172>`_

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@ -5,7 +5,7 @@ Pseudo Module
Needed Modules Needed Modules
============== ==============
.. Do not edit this section. It was auto-generated from the .. Do not edit this section It was auto-generated
.. by the `update_README.py` script. .. by the `update_README.py` script.
.. image:: tree_dependency.png .. image:: tree_dependency.png
@ -15,7 +15,7 @@ Needed Modules
Documentation Documentation
============= =============
.. Do not edit this section. It was auto-generated from the .. Do not edit this section It was auto-generated
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`do_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L248>`_ `do_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L248>`_

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@ -7,7 +7,7 @@ Contains general purpose utilities.
Documentation Documentation
============= =============
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`a_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L252>`_ `a_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L252>`_
@ -634,4 +634,3 @@ Documentation
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L243>`_ `write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L243>`_
Write the last git commit in file iunit. Write the last git commit in file iunit.