solidkit 0.0.1.dev22

Solid-state Physics Simulation ToolKit

SolidKit: A Modern Toolkit for Solid-State Physics

SolidKit is an easy-to-use Python package designed to streamline common tasks in solid-state physics and materials science. It provides a convenient command-line interface for generating complex structures like grain boundaries and polycrystals, as well as calculating material properties such as hardness.

Installation

You can install SolidKit directly from the Python Package Index (PyPI).

Stable Version

To install the latest stable release, use pip:

python -m pip install solidkit

Development Version

For the latest features and updates, you can install the pre-release version:

python -m pip install --pre solidkit

Command-Line Autocompletion (Optional)

SolidKit supports command-line autocompletion to help you discover and use its features more efficiently. This is provided by the argcomplete package.

1. Install argcomplete

First, ensure you have argcomplete installed:

python -m pip install argcomplete

2. Activate Autocompletion

Run the following command in your terminal, and restart your shell. This is a one-time setup that enables completion for all supported Python applications.

activate-global-python-argcomplete

Once activated, you can type python -m solidkit followed by a space and press the Tab key to see a list of available commands and options.

How to Use

SolidKit can be used directly from your terminal. The general syntax is:

python -m solidkit [COMMAND] [OPTIONS]

Example:

1. Generate a twin boundary.

python -m solidkit boundary -f diamond.cif --plane 1 1 1 -o output.vasp

2. Estimate the Vickers hardness.

python -m solidkit hardness -f diamond.cif --method simunek