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Merging #9

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b63cd02
DNEB added and file save moved to neb class
arsalan-akhtar Feb 25, 2019
5ffe248
Utils Folder created for scripts & image_creator added to the folder
arsalan-akhtar Feb 25, 2019
31a416c
neb with final and initial Density Matrix(DM) and images_*.xyz in ea…
arsalan-akhtar Feb 25, 2019
ce77df6
VC-NEB added
arsalan-akhtar Mar 6, 2019
61be384
Create index.md
arsalan-akhtar Apr 4, 2019
21f0dfd
Update and rename index.md to index.rst
arsalan-akhtar Apr 4, 2019
167cf09
Delete index.rst
arsalan-akhtar Apr 4, 2019
9c10a67
fixed the bug
arsalan-akhtar May 13, 2019
13079d1
Merge branch 'master' of https://github.com/arsalan-akhtar/flos
arsalan-akhtar May 13, 2019
ee303b9
update xyz added
arsalan-akhtar May 13, 2019
594464f
Temperaturedependet NEB added
arsalan-akhtar Sep 17, 2019
9b8ed37
Adding Working Dir
arsalan-akhtar Sep 17, 2019
b36f94d
testing TDNEB
arsalan-akhtar Sep 28, 2019
ad19661
Adding new class for dneb
arsalan-akhtar Oct 1, 2019
f8a3695
adding new vcneb
arsalan-akhtar Oct 1, 2019
8cad2ae
with new sub class
arsalan-akhtar Oct 14, 2019
fef1e5b
The Working folder deleted
arsalan-akhtar Nov 6, 2019
4def287
general cleaning
arsalan-akhtar Nov 6, 2019
7bfe536
spring constant bug fixed
arsalan-akhtar Nov 6, 2019
8168a64
Doc Folder added
arsalan-akhtar Jan 26, 2020
a32a93d
backup if index
arsalan-akhtar Jan 26, 2020
c6b4f06
confy fixed
arsalan-akhtar Jan 26, 2020
cc5c8e2
installation section added
arsalan-akhtar Jan 28, 2020
584738f
installation section added
arsalan-akhtar Jan 28, 2020
d083d08
installation section added
arsalan-akhtar Jan 28, 2020
393082d
installation section added
arsalan-akhtar Jan 28, 2020
24e9b57
installation section added
arsalan-akhtar Jan 28, 2020
1b06c9b
installation section added
arsalan-akhtar Jan 28, 2020
f326b12
installation section added
arsalan-akhtar Jan 28, 2020
aaa929f
installation section added
arsalan-akhtar Jan 28, 2020
474fc6d
installation section added
arsalan-akhtar Jan 28, 2020
784a30c
installation section added
arsalan-akhtar Jan 28, 2020
b10a29e
installation section added
arsalan-akhtar Jan 28, 2020
086805c
installation section added
arsalan-akhtar Jan 28, 2020
90bd1a9
installation section added
arsalan-akhtar Jan 28, 2020
8453432
Basics added
arsalan-akhtar Jan 28, 2020
0e2a875
Basics added
arsalan-akhtar Jan 28, 2020
04e7bd6
Basics added
arsalan-akhtar Jan 28, 2020
d25b6c9
Basics added
arsalan-akhtar Jan 28, 2020
386c521
Basics added
arsalan-akhtar Jan 28, 2020
826340f
Basics added
arsalan-akhtar Jan 28, 2020
960f413
Basics added
arsalan-akhtar Jan 28, 2020
338622d
basic part added
arsalan-akhtar Jan 28, 2020
6e5a141
basic part added
arsalan-akhtar Jan 28, 2020
f6176a1
basic part added
arsalan-akhtar Jan 28, 2020
c6d9abc
basic part added
arsalan-akhtar Jan 28, 2020
be1366e
ICN2 and icmab index details removed
arsalan-akhtar Jan 30, 2020
9041b0c
dictionary test
Feb 17, 2020
ad71b77
dictionary test
Feb 17, 2020
b558507
dictionary
Feb 17, 2020
a9661d9
dictionary
Feb 17, 2020
af26c84
dictionary
Feb 17, 2020
5652b66
dictionary
Feb 17, 2020
16c8069
dictionary
Feb 17, 2020
b272d3a
dictionary
Feb 17, 2020
3f15389
dictionary
Feb 17, 2020
829f35f
dictionary
Feb 17, 2020
3744136
dictionary
Feb 17, 2020
8a8f2ca
dictionary
Feb 17, 2020
af3e565
dictionary
Feb 17, 2020
2a533a2
dictionary
Feb 17, 2020
eb556fc
dictionary
Feb 17, 2020
245259d
dictionary
Feb 17, 2020
255d777
dictionary
Feb 17, 2020
99c82ab
dictionary
Feb 17, 2020
5313581
dictionary
Feb 17, 2020
e24dee5
dictionary
Feb 17, 2020
58b63d2
updated the neb & neb analysis
arsalan-akhtar Aug 26, 2020
9829cec
Merge branch 'master' of github.com:arsalan-akhtar/flos
arsalan-akhtar Aug 26, 2020
de5283a
MD class
arsalan-akhtar Nov 17, 2020
2a9f4d6
MD class
arsalan-akhtar Nov 17, 2020
376b323
MD class
arsalan-akhtar Nov 17, 2020
96344d9
until line
arsalan-akhtar Nov 17, 2020
33b822b
.gitignore added
arsalan-akhtar Nov 17, 2020
2edee5b
adding tutorial folder
arsalan-akhtar Nov 23, 2020
b85500c
Merge pull request #1 from arsalan-akhtar/cleanup
arsalan-akhtar Nov 23, 2020
67f4cb4
conflict fixed
arsalan-akhtar Nov 23, 2020
4dbed86
Merge branch 'siesta-project-master'
arsalan-akhtar Nov 23, 2020
7e66c6b
tutorials adding basics
arsalan-akhtar Nov 23, 2020
b2c9732
image fix
arsalan-akhtar Jun 28, 2021
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4 changes: 4 additions & 0 deletions .gitignore
Original file line number Diff line number Diff line change
@@ -0,0 +1,4 @@
# Folder
#=========
backup
/Docs/build
20 changes: 20 additions & 0 deletions Docs/Makefile
Original file line number Diff line number Diff line change
@@ -0,0 +1,20 @@
# Minimal makefile for Sphinx documentation
#

# You can set these variables from the command line, and also
# from the environment for the first two.
SPHINXOPTS ?=
SPHINXBUILD ?= sphinx-build
SOURCEDIR = source
BUILDDIR = build

# Put it first so that "make" without argument is like "make help".
help:
@$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)

.PHONY: help Makefile

# Catch-all target: route all unknown targets to Sphinx using the new
# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS).
%: Makefile
@$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
35 changes: 35 additions & 0 deletions Docs/make.bat
Original file line number Diff line number Diff line change
@@ -0,0 +1,35 @@
@ECHO OFF

pushd %~dp0

REM Command file for Sphinx documentation

if "%SPHINXBUILD%" == "" (
set SPHINXBUILD=sphinx-build
)
set SOURCEDIR=source
set BUILDDIR=build

if "%1" == "" goto help

%SPHINXBUILD% >NUL 2>NUL
if errorlevel 9009 (
echo.
echo.The 'sphinx-build' command was not found. Make sure you have Sphinx
echo.installed, then set the SPHINXBUILD environment variable to point
echo.to the full path of the 'sphinx-build' executable. Alternatively you
echo.may add the Sphinx directory to PATH.
echo.
echo.If you don't have Sphinx installed, grab it from
echo.http://sphinx-doc.org/
exit /b 1
)

%SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O%
goto end

:help
%SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O%

:end
popd
1 change: 1 addition & 0 deletions Docs/source/0-setting-up-flos.rst
Original file line number Diff line number Diff line change
@@ -0,0 +1 @@
.. include:: ./content/setting-up-flos.rst
1 change: 1 addition & 0 deletions Docs/source/1-some-basics.rst
Original file line number Diff line number Diff line change
@@ -0,0 +1 @@
.. include:: ./content/basics.rst
1 change: 1 addition & 0 deletions Docs/source/2-tutorials.rst
Original file line number Diff line number Diff line change
@@ -0,0 +1 @@
.. include:: ./content/tutorials.rst
55 changes: 55 additions & 0 deletions Docs/source/conf.py
Original file line number Diff line number Diff line change
@@ -0,0 +1,55 @@
# Configuration file for the Sphinx documentation builder.
#
# This file only contains a selection of the most common options. For a full
# list see the documentation:
# https://www.sphinx-doc.org/en/master/usage/configuration.html

# -- Path setup --------------------------------------------------------------

# If extensions (or modules to document with autodoc) are in another directory,
# add these directories to sys.path here. If the directory is relative to the
# documentation root, use os.path.abspath to make it absolute, like shown here.
#
# import os
# import sys
# sys.path.insert(0, os.path.abspath('.'))


# -- Project information -----------------------------------------------------

project = 'flos-documentation'
copyright = '2020, A.Akhtar'
author = 'A.Akhtar'

# The full version, including alpha/beta/rc tags
release = '1.0'


# -- General configuration ---------------------------------------------------
master_doc = 'index'
# Add any Sphinx extension module names here, as strings. They can be
# extensions coming with Sphinx (named 'sphinx.ext.*') or your custom
# ones.
extensions = [
]

# Add any paths that contain templates here, relative to this directory.
templates_path = ['_templates']

# List of patterns, relative to source directory, that match files and
# directories to ignore when looking for source files.
# This pattern also affects html_static_path and html_extra_path.
exclude_patterns = []


# -- Options for HTML output -------------------------------------------------

# The theme to use for HTML and HTML Help pages. See the documentation for
# a list of builtin themes.
#
#html_theme = 'alabaster'
html_theme ='default'
# Add any paths that contain custom static files (such as style sheets) here,
# relative to this directory. They are copied after the builtin static files,
# so a file named "default.css" will overwrite the builtin "default.css".
html_static_path = ['_static']
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