Some methods to deal with some manipulation of computational chemistry, mostly about mechanical properties of polymers.

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.

Fix some bugs about 'moldraw'.

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.

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.

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.

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

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.

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

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.

Used to build a simple molecule and save it under .xyz form.

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

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

https://github.com/Omicron-Fluor/MCPoly

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