tepkit 0.2.2

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.

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

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Features

• Calculate the root-mean-square (RMS) of interatomic force constants (IFCs)
• Visualize the RMS of IFCs in real-space
• Adjust the cutoff radius of the anharmonic IFCs calculations without repeated calculations
• Detect the duplicated jobs generated by thirdorder/fourthorder and skip them
• Calculate the DOS average effective mass from the BoltzTraP2 results
• Calculate the carrier mobility and the relaxation time using deformation potential (DP) theory
• Apply the effective thickness correction (ETC) to the properties of 2D materials
• Plot the transport property figures from the output files of the DFT calculations
• Plot the heatmap of the band structure (3D band structure) of the 2D materials
• Get the layer group of 2D materials through Spglib and derive various symmetry information
• Allow users to add custom functions into the command-line interface (CLI)

How To Cite

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

• S.-H. Cao, X.-R. Chen, Z.-Y. Zeng, H.-Y. Geng, Tepkit: A toolkit for measuring and visualizing interatomic force constants and accelerating transport-property calculations, Comput. Mater. Sci. 259 (2025) 114151, https://doi.org/10.1016/j.commatsci.2025.114151.

✏️ 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

How to Install

Step 1 — Prepare the Environment

Method A: In conda environment (Recommended)

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, check one of the following:

• Anaconda
• Conda
• Miniconda

Method B: In native environment

Cheak if you have installed Python, and check if the version is at least 3.11 by:

python --version
# Python 3.11.x

Step 2 — Install Tepkit

Method A: Form PyPI (Recommended)

pip install tepkit

Method B: From GitHub

pip install git+https://github.com/TepLabCode/Tepkit.git

Method C: From Releases

1. Download:
   Go to the releases page, and download the latest released package:
   tepkit-<version>.tar.gz
2. Extract:
   Extract the package by command or any other tool you like.
   ( Example command: tar -xvf tepkit-*.tar.gz )
3. Install: Go to the extracted directory and install the package:

   cd tepkit-*
   pip install .
   

(Optional) Install All Dependencies

By default, Tepkit will only install the basic dependencies,
so you may meet ModuleNotFoundError when running some commands or using some functions.

If you want to install all dependencies at once,
you can add the [all] option to the installation command, like:

pip install tepkit[all]

Step 3 — Test

A. As a Command-line Interface (CLI)

You can test if Tepkit is installed correctly by running the tepkit command in the console.

> tepkit

If you installed Tepkit in conda, you need to activate the environment before running the command:

> conda activate tepkit
> tepkit

B. As a Python Module

You can test if Tepkit can be imported correctly by the following code in Python:

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.

Bug Reports & Feedback

If you encounter any bugs or have any feedback or suggestions,
please feel free to report them by opening an Issue.