mbkumar/pycdcd

Python Library for Corrections to DFT Calculations of Defects

pycdcd

Corrections to DFT calculation for point defects in solids

Installation

pycdcd requires pymatgen package.

Source Code

If not available already, use the following steps.

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

2. Download the pydii source code using the command:

   git clone https://github.com/mbkumar/pycdcd.git
   

Installation

1. Navigate to pycdcd root directory:

   cd pycdcd
   

2. Install the code, using the command:

   python setup.py 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.

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

python setup.py install --prefix PYCDCD_ROOTDIR

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

export PATH=$PATH:PYCDCD_ROOTDIR
export PYTHONPATH=$PYTHONPATH:PYCDCD_ROOTDIR

Examples

From the pycdcd, go to examples folder by typing:

cd examples