MCPoly
Some methods to deal with some manipulation of computational chemistry, mostly about mechanical properties of polymers.
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)
- BIG UPDATE: Now status package can be used to see energy and gibbs free energy by .energy and .gibbs.
- 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.
Updated in v0.2.1 (16.05.23)
- 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.
- BIG UPDATE: MCPoly.vis is created. Use MCPoly.vis() to directly show all four GUI screen.
Updated in v0.1.0 (11.05.23)
- 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.
Functions for ORCA
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
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.
