Skip to main content

PyCDT is a python package to facilitate DFT calculations for point defects in solids

Project description

Python Charge Defects Toolkit (PyCDT) is a python package aimed at making charged defects modeling simpler, high throughput ready, and also accessible to researchers who don’t have the required background. PyCDT can handle thermodynamic calculations and error corrections in the context of periodic boundary condition density functional calculations of charged defects in semiconductors and insulators. It can also generate the inputs for required DFT calculations and can process the output of the DFT calculations. The code is modular and any DFT code can be integrated into PyCDT for defect calculations.


PyCDT requires pymatgen (and its dependencies) and optionally sxdefectalign packages.

Source Code

If not available already, use the following steps.

  1. Install git, if not already packaged with your system.

  2. Download the pycdt source code using the command:

    git clone


  1. Navigate to pycdt root directory:

    cd pycdt
  2. Install the code, using the command:

    python install

    The command tries to obtain the required packages and their dependencies and install them automatically. Access to root may be needed if virtualenv is not used.

  3. The package can be installed at non-standard locations using the command:

    python install --prefix PYCDT_INSTALL_DIR

    where PYCDT_INSTALL_DIR is your choice of directory. In UNIX/Linux environments, add PYCDT_INSTALL_DIR to PATH and PYTHONPATH variables by the following commands:

  4. (If not set) Set the VASP pseudopotential directory in $HOME/.pmgrc.yaml as follows:

    VASP_PSP_DIR: <Location of vasp pseudopotential top directory>
  5. (If not set) Set the Materials Project API key in $HOME/.pmgrc.yaml as follows:

    MAPI_KEY: <Your mapi key obtained from>


From the pycdt root folder, go to examples folder by typing:

cd examples


Post your questions on PyCDT forum.

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

pycdt-2.0.2.tar.gz (68.1 kB view hashes)

Uploaded source

Supported by

AWS AWS Cloud computing Datadog Datadog Monitoring Facebook / Instagram Facebook / Instagram PSF Sponsor Fastly Fastly CDN Google Google Object Storage and Download Analytics Huawei Huawei PSF Sponsor Microsoft Microsoft PSF Sponsor NVIDIA NVIDIA PSF Sponsor Pingdom Pingdom Monitoring Salesforce Salesforce PSF Sponsor Sentry Sentry Error logging StatusPage StatusPage Status page