Merge pull request #65 from sneaky0potato/main

Litesoph version 1.1 (Beta)

.gitignore

@@ -1,9 +1,13 @@
 .pyc
 
+**/*.log
+
 __pycache__
 
 build
 
 litesoph.egg-info
 
-.vscode
+.vscode
+
+testProjs

README.rst

@@ -3,7 +3,7 @@
 ============================
 Engines Interfaced with LITESOPH
 ============================
-`GPAW <https://wiki.fysik.dtu.dk/gpaw/index.html>`_    (version 20.1.0 or later)
+`GPAW <https://wiki.fysik.dtu.dk/gpaw/index.html>`_    (version 22.1.0 and less than 23.7.0)
   `Installation Instruction <https://wiki.fysik.dtu.dk/gpaw/install.html>`_ 
 
 `Octopus <https://octopus-code.org/wiki/Main_Page>`_   (version 11.4)

litesoph-documentation/docs/01._About.md

@@ -0,0 +1,27 @@
+# About
+
+Here we will add the basic knowledge about Litesoph software
+
+
+The LITESOPH project is dedicated to crafting a versatile toolkit tailored for the rigorous exploration of photo-induced phenomena through Time-Dependent Density Functional Theory (TDDFT) calculations, all within a user-friendly Graphical User Interface (GUI) accessible via our website. Our primary objective is to empower computational researchers with the means to conduct, oversee, and analyze large-scale simulations in a high-performance computing (HPC) environment effortlessly.
+
+Designed with the specific needs of computational researchers in mind, our toolkit caters to a broad spectrum of applications, including but not limited to solar energy conversion endeavors such as photovoltaics, water-splitting catalysts, and solar fuels. Additionally, it facilitates research in opto-electronic materials, photochemistry, and photobiology, offering a comprehensive solution for diverse scientific inquiries.
+
+At the core of LITESOPH lies a meticulously crafted ensemble of Python-based layers seamlessly integrated with popular and open-source TDDFT codes, including OCTOPUS, GPAW, and NWChem. This synergy ensures not only robust performance but also accessibility and flexibility, empowering researchers to delve into the intricacies of photo-induced processes with unparalleled ease and efficiency
+
+## Currently Avaiable Features
+
+1. Ground-state DFT calculations in FD, as well as numerical atomic orbital and gaussian bases. 
+    * Here i will add some information about the available features
+2. Propagation TDDFT based spectrum calculator.
+    *  Here i will add some information about the available features
+3. Kohn-Sham decomposition tools.
+    * Here i will add some information about the available features
+4. Laser design tools
+    * Here i will add some information about the available features
+5. Laser-driven simulation engines 
+    *  Here i will add some information about the available features
+
+
+### **Funding**
+The project is currently funded by [MeitY](targetURL "https://www.meity.gov.in/") through the National Supercomputing Mission's "Applications for Materials and Computational Chemistry" initiative. 

litesoph-documentation/docs/02_Installation_Guide.md

@@ -0,0 +1,58 @@
+# Installation Guide
+
+Welcome to the installation guide for Litesoph
+
+## Requirements
+
+* Python version  >= 3.7.6 and < 3.11.0
+* Pillow  version <= 9.5.0
+* tkinter
+* click
+* numpy
+* scipy
+* matplotlib
+* paramiko 
+* scp 
+* rsync
+
+## Installation
+Some very basic information. If you never used Litesoph before, maybe it is best to start here, otherwise you can just skip and go to the next sections.
+
+### Python 
+We currently only support python versions from  3.7.6 to 3.11.0, hence we recommend to check the python version installed in your machine.
+
+
+
+###### Windows, Linux or MacOS
+``` Python
+python --version 
+```
+
+If the output is not in the given range, please reinstall the python with the following command:
+
+###### Debian/Ubuntu
+``` Python
+sudo apt-get install python<version_number>
+```
+
+###### Windows
+You can directly download the installer for the specific version of Python you want from the official Python website [here](https://www.python.org/downloads/). Follow these steps:
+
+* Visit the Python downloads page.
+* Scroll down to the section titled "Looking for a specific release?" and select the version you want from the list.
+* Download the Windows installer (usually named something like python-<version>-amd64.exe for 64-bit systems).
+* Run the installer and follow the prompts to install Python.
+
+_Note_: During the installation process, ensure that you check the box that says "Add Python <version_number> to PATH" to make the Python executable accessible from the command line.
+
+
+######  Conda Envoirnment
+
+Proceed to install Anaconda from [here](https://www.anaconda.com/download) and install the conda envorinment.
+
+_Note_: It takes some amount of time to install anaconda on a system given, do not panic if it looks stuck
+
+* Create a new base class
+* select a valid version from the list of python versions available.
+* Use this envoirnment for working on litesoph.
+

litesoph-documentation/docs/04_People.md

@@ -0,0 +1,4 @@
+# People
+
+Here we will add information about the people involved in the making and working of litesoph
+

litesoph-documentation/docs/05-FAQ.md

@@ -0,0 +1,4 @@
+# FAQ
+
+Here we will frequently asked questions about the software and problems that people might run into frequently
+s

litesoph-documentation/docs/index.md

@@ -0,0 +1,20 @@
+# Welcome to MkDocs
+
+For full documentation visit [mkdocs.org](https://www.mkdocs.org).
+
+## Commands
+
+* `mkdocs new [dir-name]` - Create a new project.
+* `mkdocs serve` - Start the live-reloading docs server.
+* `mkdocs build` - Build the documentation site.
+* `mkdocs -h` - Print help message and exit.
+
+## Project layout
+
+    mkdocs.yml    # The configuration file.
+    docs/
+        index.md  # The documentation homepage.
+        About.md       #
+        Installation_guide.md
+        People.md
+        FAQ.md 

litesoph-documentation/mkdocs.yml

@@ -0,0 +1,11 @@
+site_name: Litesoph Documentation
+site_url: https://litesoph.com/
+
+mav:
+- Home: 'Home.md'
+- About: 'About.md'
+- Installation Guide: 'Installation.md'
+- People: 'People.md'
+
+
+

litesoph-documentation/site/404.html

@@ -0,0 +1,128 @@
+<!DOCTYPE html>
+<html lang="en">
+    <head>
+        <meta charset="utf-8">
+        <meta http-equiv="X-UA-Compatible" content="IE=edge">
+        <meta name="viewport" content="width=device-width, initial-scale=1.0">
+
+
+
+        <link rel="shortcut icon" href="/img/favicon.ico">
+        <title>Litesoph Documentation</title>
+        <link href="/css/bootstrap.min.css" rel="stylesheet">
+        <link href="/css/font-awesome.min.css" rel="stylesheet">
+        <link href="/css/base.css" rel="stylesheet">
+        <link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/highlight.js/11.8.0/styles/github.min.css">
+        <script src="https://cdnjs.cloudflare.com/ajax/libs/highlight.js/11.8.0/highlight.min.js"></script>
+        <script>hljs.highlightAll();</script> 
+    </head>
+
+    <body>
+        <div class="navbar fixed-top navbar-expand-lg navbar-dark bg-primary">
+            <div class="container">
+                <a class="navbar-brand" href="/.">Litesoph Documentation</a>
+
+                <!-- Expanded navigation -->
+                <div id="navbar-collapse" class="navbar-collapse collapse">
+
+                    <ul class="nav navbar-nav ml-auto">
+                        <li class="nav-item">
+                            <a href="#" class="nav-link" data-toggle="modal" data-target="#mkdocs_search_modal">
+                                <i class="fa fa-search"></i> Search
+                            </a>
+                        </li>
+                    </ul>
+                </div>
+            </div>
+        </div>
+
+        <div class="container">
+            <div class="row">
+
+    <div class="row-fluid">
+      <div id="main-content" class="span12">
+        <h1 id="404-page-not-found" style="text-align: center">404</h1>
+        <p style="text-align: center"><strong>Page not found</strong></p>
+      </div>
+    </div>
+
+
+            </div>
+        </div>
+
+        <footer class="col-md-12">
+            <hr>
+            <p>Documentation built with <a href="https://www.mkdocs.org/">MkDocs</a>.</p>
+        </footer>
+        <script src="/js/jquery-3.6.0.min.js"></script>
+        <script src="/js/bootstrap.min.js"></script>
+        <script>
+            var base_url = "/",
+                shortcuts = {"help": 191, "next": 78, "previous": 80, "search": 83};
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