Metadata-Version: 2.1
Name: mechaSVG
Version: 0.1.1.post1
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
Keywords: chemistry
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6
Requires-Dist: openpyxl

**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.



