Metadata-Version: 1.2
Name: mechaSVG
Version: 0.0.9
Summary: mechaSVG is a python & tk application for creating good-looking energy profile diagrams as Scalable Vector Graphics.
Home-page: https://github.com/ricalmang/mechaSVG
Author: Ricardo Almir Angnes
Author-email: ricardo_almir@hotmail.com
License: MIT
Description: **mechaSVG**
        
        mechaSVG is a python & tk application for creating good-looking energy profile diagrams as *Scalable Vector Graphics* or **'.svg'** files with various aesthetic options. The produced graphics can also be easily edited afterwards via an svg editor like Inkscape. Extra analysis for catalytic cycle diagrams include: Finding energy span, Turn Over Frequency (TOF) estimation from both energy span and *catalytic-flux law*, and estimating degree of TOF control of both intermediates and transition states.
        
        **Latest updates**
        
        -Various graph styles and personalization options added.
        
        -Make energy comparisons betwen structures.
        
        -Plot up to 30 structures 2D PES (Potential Energy Surface).
        
        -Slight modifications to the user interface.
        
        -Support for ".txt" and ".xlsx" imports and exports added. Please refer to section "**Importing .txt and .xlsx**" for information about importing these file types.
        
        **Installing & Running**
        
        The recommended installaion requires python 3.6 or above.
        
        Fresh instalation can be done via:
        
        ```python3 -m pip install mechasvg```
        
        Upgrading from older versions can be done via:
        
        ```python3 -m pip install -U mechasvg```
        
        The program can be run via:
        
        ```python3 -m mechasvg```
        
        Alternatively, a windons 10 executable can be downloaded on github:
        
        github.com/ricalmang/mechasvg
        
        **How to cite**
        
        I don't actually require users to cite the software at all, so you can take any liberty in how or whether you cite it. However, a citation would greatly help to spread the visibility and adoption of this project which is my main goal.
        
        If you intend to cite it, the following citation should suffice:
        
        Angnes, R. A. mechaSVG, GitHub repository, 2020, doi: 10.5281/zenodo.3970267.
        
        
        **Acknowledgments**
        
        This project was funded by SÃ£o Paulo Research Foundation (FAPESP) under grant 2019/02052-4.
        
        
Keywords: chemistry
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6
