A high-throughput software package for evaluating point defects.
Online Documentation
The eDoping package is built on Python3, so please ensure that it is
properly installed on your system. If the network is available,
the most efficient way to install (or update) the eDoping package is via
pip (or pip3):
pip install -U eDoping
If you do not have internet access or are interested in the source code, You can download the source code from GitHub using the following command:
git clone https://github.com/JianboHIT/eDoping.git
For users in mainland China, the source code is also available on Gitee. You can clone it using a similar command:
git clone https://gitee.com/joulehit/eDoping.git
After downloading the source code, navigate to the folder (make sure to
unzip it if you downloaded it as a zip file) and ensure your internet
connection is stable. Then, you can use pip (or pip3) to automatically
install the package along with its dependencies, which primarily include
NumPy and SciPy:
pip install .
Once the installation is complete, you can start using the eDoping package
with the edp command. To verify that the installation was successful,
you can use the -h (or --help) option to display the help information:
edp -h
This will print out the help information for the eDoping package, including
all available sub-commands.
[1] J. Zhu, J. Li, Z. Ti, L. Wang, Y. Shen, L. Wei, X. Liu, X. Chen, P. Liu, J. Sui, Y. Zhang, eDoping: A high-throughput software package for evaluating point defect doping limits in semiconductor and insulator materials, Materials Today Physics, 55 (2025) 101754, https://doi.org/10.1016/j.mtphys.2025.101754.
[2] J. Li, J. Zhu, Z. Ti, W. Zhai, L. Wei, C. Zhang, P. Liu, Y. Zhang, Synergistic defect engineering for improving n-type NbFeSb thermoelectric performance through high-throughput computations, Journal of Materials Chemistry A, 10 (46) (2022) 24598-24610, https://doi.org/10.1039/d2ta07142h.