tepkit 0.1.0

A user-friendly program for accelerating the calculation and analysis processes of transport, electronic, and thermoelectric properties of materials.

Tepkit

Tepkit is a user-friendly program for accelerating the calculation and analysis processes of transport, electronic, and thermoelectric properties of materials.

• Documentation: Home | Tepkit Documentation
• API Reference: API Reference | Tepkit Documentation

How To Cite

If you have used Tepkit in your work, please cite our paper which indeed helps the Tepkit project to continue:

• In preparation

✏️ Some examples described in the paper are available in the examples/paper_examples directory.

Requirements

As of now, this package is only supported on Python >= 3.11.

The following libraries are required to run basic functions and will be installed automatically:

• typer & docstring_parser for Command-Line Interface (CLI)
• loguru & tqdmfor Logging
• toml for Configuration File
• numpy & scipy for Mathmatical Calculations
• pandas for Table Data Handling
• matplotlib for Plotting

⚠️ Some commands may require additional packages, if you get a ModuleNotFoundError while running, try to install it by pip and then re-run the command.

Or, you can install most possible required packages by running:

pip install .[all]

Installation

1. Download the package

Go to the releases page, and download the latest release:

tepkit-<version>.tar.gz

2. Extract

Use the command or any other tool to extract the file.

tar -xvf tepkit-*.tar.gz

3. (Optional) Create Conda Environment

You can use conda to create a virtual environment with Python 3.11 for Tepkit.

conda create --name tepkit python=3.11
conda activate tepkit

If you have not installed it, you can install one of the following:

• Anaconda
• Conda
• Miniconda

4. Install Tepkit

Cheak if your Python version is at least 3.11 by:

python --version
# Python 3.11.x

If your Python version is less than 3.11, and you do not want or cannot change it, check step 3.

Go to the extracted directory and install the package by pip:

cd tepkit-*
pip install .

Usage

You can use Tepkit as a command-line interface (CLI) in the console.

> tepkit

If you installed Tepkit in conda:

> conda activate tepkit
> tepkit

Or you can use Tepkit as a Python module:

import tepkit

About Name

Tepkit is a python package to assist with the first principles calculations.

• It is a Transport and Electronic Properties Toolkit.

• It is also a ThermoElectric Properties Toolkit.