PyCDT

PyCDT is a python tool for for charge defect calculations. A full description and installation can be found here: https://pypi.org/project/pycdt/

Installation on HiPerGator

1. Create a conda enviroment with pymatgen and activate the environment.
2. Clone the directory

git clone https://bitbucket.org/mbkumar/pycdt.git

1. Navigate to the PyCDT directory
2. Install using:

python setup.py install 

You may need to change your path variables using:

export PATH=$PATH:directory

export PYTHONPATH=$PYTHONPATH:directory

Where directory is the location of a non standard installation directory. In this case please install using:

python setup.py install --prefix directory

1. Set the VASP pseudopotential directory location and your Materials project API key:

nano $HOME/.pmgrc.yaml 

PMG_VASP_PSP_DIR: /orange/phillpot/vasp_potentials/PBE

MAPI_KEY: <your Materials Project API key>

Usage:

module load gcc/5.2.0 conda

conda activate <name of conda enviroment>

In your working directory use the following:

pycdt <generate_input/parse_output/compute_corrections/compute_formation_energies>

More instruction on how to use the package can be found in the 'examples' subfolder or by typing pycdt -h.