mechaSVG 0.1.1.post1

mechaSVG is a python & tk application for creating good-looking energy profile diagrams as Scalable Vector Graphics.

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 São Paulo Research Foundation (FAPESP) under grant 2019/02052-4.