LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00
Code Issues Releases Wiki Activity

Refortorisation of update_readme

Browse Source
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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
plugins/Full_CI/.gitignore vendored
View File

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

26
plugins/Full_CI/README.rst
View File

@ -4,10 +4,22 @@ Full_CI Module
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
=============
.. 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.
`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>`_
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>`_

24
plugins/Generators_full/README.rst
View File

@ -5,10 +5,21 @@ Generators_full Module
All the determinants of the wave function are generators. In this way, the Full CI
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
=============
.. 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.
`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 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>`_

4
plugins/Hartree_Fock/README.rst
View File

@ -7,7 +7,7 @@ From the 140 molecules of the G2 set, only LiO, ONa don't converge well.
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.
.. image:: tree_dependency.png
@ -18,7 +18,7 @@ Needed Modules
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.
`ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L102>`_

24
plugins/Perturbation/README.rst
View File

@ -67,10 +67,21 @@ Assumptions
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
=============
.. 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.
`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)
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>`_

22
plugins/Properties/README.rst
View File

@ -2,10 +2,20 @@
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
=============
.. 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.
`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 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>`_

24
plugins/Selectors_full/README.rst
View File

@ -2,10 +2,21 @@
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
=============
.. 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.
`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>`_
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>`_

28
scripts/compilation/qp_create_ninja.py
View File

@ -23,12 +23,11 @@ except ImportError:
"..",
"..",
"quantum_package.rc"))
print """
Error:
source %s
""" % f
print "\n".join(["", "Error:", "source %s" % f, ""])
sys.exit(1)
# __
# /__ | _ |_ _. | _. ._ o _. |_ | _ _
# \_| | (_) |_) (_| | \/ (_| | | (_| |_) | (/_ _>
@ -516,7 +515,7 @@ def ninja_readme_rule():
For not dealted the readme when ninja -t clean and the generator option
"""
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",
" generator = 1", ""]
@ -552,7 +551,8 @@ def ninja_readme_build(path_module, d_irp, dict_root_path):
# /
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
@ -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)),
""]
@ -929,9 +929,6 @@ if __name__ == "__main__":
for module_to_compile in l_module:
if arguments["--development"]:
create_build_ninja_module(module_to_compile)
# ~#~#~#~#~#~#~#~ #
# 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,
d_irp)
if arguments["--development"]:
l_string += ninja_binaries_build(module_to_compile, l_children,
d_binaries)
l_string += ninja_binaries_build(module_to_compile, l_children,
d_binaries)
elif arguments["--production"]:
l_string += ninja_binaries_build(module_to_compile, l_children,
d_binaries)
if arguments["--development"]:
l_string += ninja_module_build(module_to_compile, d_binaries)
l_string += ninja_gitignore_build(module_to_compile, d_binaries,
l_symlink)
save_subninja_file(module_to_compile)
# ~#~#~#~#~ #
# S a v e s #
# ~#~#~#~#~ #

2
scripts/module/module_handler.py
View File

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

196
scripts/module/qp_update_readme.py Executable file
View File

@ -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])

188
scripts/module/update_README.py
View File

@ -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()

4
src/AO_Basis/README.rst
View File

@ -33,7 +33,7 @@ Assumptions
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.
.. image:: tree_dependency.png
@ -43,7 +43,7 @@ Needed Modules
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.
`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L24>`_

4
src/Bitmask/README.rst
View File

@ -37,7 +37,7 @@ Assumptions
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.
.. image:: tree_dependency.png
@ -47,7 +47,7 @@ Needed Modules
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.
`bitstring_to_hexa <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L98>`_

4
src/Determinants/README.rst
View File

@ -29,7 +29,7 @@ Assumptions
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.
.. image:: tree_dependency.png
@ -40,7 +40,7 @@ Needed Modules
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.
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L962>`_

4
src/Electrons/README.rst
View File

@ -21,7 +21,7 @@ Assumptions
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.
.. image:: tree_dependency.png
@ -31,7 +31,7 @@ Needed Modules
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.
`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L28>`_

4
src/Integrals_Bielec/README.rst
View File

@ -13,7 +13,7 @@ MO integral, use ``get_mo_bielec_integral(i,j,k,l,mo_integrals_map)`` or
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.
.. image:: tree_dependency.png
@ -24,7 +24,7 @@ Needed Modules
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.
`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L42>`_

4
src/Integrals_Monoelec/README.rst
View File

@ -1,7 +1,7 @@
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.
.. image:: tree_dependency.png
@ -12,7 +12,7 @@ Needed Modules
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.
`ao_deriv2_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/kin_ao_ints.irp.f#L1>`_

4
src/MOGuess/README.rst
View File

@ -5,7 +5,7 @@ MOGuess Module
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.
.. image:: tree_dependency.png
@ -15,7 +15,7 @@ Needed Modules
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.
`ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L2>`_

4
src/MO_Basis/README.rst
View File

@ -33,7 +33,7 @@ ASSUMPTONS
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.
.. image:: tree_dependency.png
@ -44,7 +44,7 @@ Needed Modules
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.
`ao_to_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L136>`_

4
src/Nuclei/README.rst
View File

@ -9,7 +9,7 @@ The coordinates are expressed in atomic units.
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.
.. image:: tree_dependency.png
@ -20,7 +20,7 @@ Needed Modules
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.
`element_name <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L172>`_

4
src/Pseudo/README.rst
View File

@ -5,7 +5,7 @@ Pseudo Module
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.
.. image:: tree_dependency.png
@ -15,7 +15,7 @@ Needed Modules
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.
`do_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L248>`_

3
src/Utils/README.rst
View File

@ -7,7 +7,7 @@ Contains general purpose utilities.
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.
`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 the last git commit in file iunit.