Overview

Overview#

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

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 phonopy 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.

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.