Metadata-Version: 2.1
Name: MCPoly
Version: 0.3.3
Summary: Useful tools for Computational Chemistry for polymers
Home-page: https://github.com/Omicron-Fluor/MCPoly/
Author: Omicron Fluor
Author-email: cxs454@student.bham.ac.uk
License: MIT
Keywords: ORCA,Mechanical Property,Computational Chemistry
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: ase (>=3.20.0)
Requires-Dist: ipywidgets (>=8.0.0)
Requires-Dist: numpy (>=1.22.0)
Requires-Dist: matplotlib (>=3.6.0)
Requires-Dist: pandas (>=1.4.0)
Requires-Dist: seaborn (>=0.11.0)
Requires-Dist: py3dmol (>=2.0.0)
Requires-Dist: rdkit (>=2022.9.3)
Requires-Dist: scikit-learn (>=1.1.2)

# MCPoly
Some methods to deal with some manipulation of computational chemistry, mostly about mechanical properties of polymers.
![](./reference/function.png)

## Overview
`MCPoly` is a Python library to make some steps of computational chemistry easier. It includes some functions of drawing molecule structures, creating proper .xyz , .inp , .mol and .data file, which specialised for using ORCA and LAMMPS, and some functions for researching the mechanical property of some polymers.

## Updated in v0.3.3 (26.05.23)
Fix some bugs about 'moldraw'.

## Updated in v0.3.0 (19.05.23)
1. BIG UPDATE: Now status package can be used to see energy and gibbs free energy by .energy and .gibbs.
2. BIG UPDATE: The new Reaction Diagram GUI is included in this package. You can use it to merge some tables and sea the relevant reaction diagram as a reference.
<img src="https://github.com/Omicron-Fluor/MCPoly/blob/main/reference/status_gui.png">
3. Fix some bugs about availability of Stress-Strain Curve Output.

## Updated in v0.2.1 (16.05.23)
1. BIG UPDATE: Add GUI ORCA setting screens for multiple ORCA calculations and Stress-Strain Curve Output. You can use orca.mgui and sscurve.gui to learn more.
2. BIG UPDATE: MCPoly.vis is created. Use MCPoly.vis() to directly show all four GUI screen.
<img src="https://github.com/Omicron-Fluor/MCPoly/blob/main/reference/vis.png">
3. Fix some bugs on mechanical calculations and stress-strain curve drawings.

## Updated in v0.1.0 (11.05.23)
1. BIG UPDATE: Add GUI ORCA setting screens for normal ORCA calculations and Mechanical ORCA calculation. You can use orcaset.gui and orcaset.ssgui to learn more.
<img src="https://github.com/Omicron-Fluor/MCPoly/blob/main/reference/ssgui_shot.png">
2. Fix some bugs on mechanical calculations and stress-strain curve drawings.

## Functions for ORCA
<img src="https://github.com/Omicron-Fluor/MCPoly/blob/main/reference/ORCA.png" width="400" height="263" >

### orcaset
Used to create ORCA input files and run it on ORCA. It's especially handy for researching mechanical property of polymers.

### status
Because we can't use ORCA to visualize the geometry structure, this command can be used to see the optimisation status and the trait of geometry structure.

### view3d
See the 3D structure of a normal .xyz file.

### sscurve
With calculated .xyz file, we can draw the stress-strain curve of each polymer, and we can also calculate the Young's modulus of relevant polymers.

### moldraws (Under Construction)
Used to build a simple molecule and save it under .xyz form.

## Functions for LAMMPS
<img src="https://github.com/Omicron-Fluor/MCPoly/blob/main/reference/LAMMPS.png" width="395" height="100" >

### lmpset
Used to draw special patterns of polymers. Mostly in grids.

## Installation
To get `MCPoly`, you can install it with pip:
    `$ pip install MCPoly`

If you want to get the latest version of `MCPoly`, you can see the latest release here:

<https://github.com/Omicron-Fluor/MCPoly/release> 

There will be a corresponding release on `pip` for each release on GitHub, and you can update your `MCPoly` with:

`$ pip install MCPoly --upgrade`

## How to cite
<https://github.com/Omicron-Fluor/MCPoly>

## Outlook
We will add some new function about polymers based on ReaxFF.
