/DefectsWithTheBoys

Collection of Python modules & functions to perform and process solid-state defect calculations

Primary LanguagePython

DefectsWithTheBoys

This is a (mid-development) Python package for managing solid-state defect calculations, geared toward VASP. Much of it is a modified version of the excellent PyCDT.
See this link for the original PyCDT paper.

This code is still being customised, so in the spirit of efficiency and avoiding redundant work, I've just provided an example Jupyter notebook of the code functionality and usage, so please look at that. (Better to open in Jupyter, after installing, rather than with GitHub preview)

If I reach a final product at some point (likely integrating things like CPLAP, SC-Fermi, AIDE etc.), I'll make a detailed README then. And a more appropriate name, maybe...

Requirements

DefectsWithTheBoys requires pymatgen (and its dependencies).

Installation

  1. Download the DefectsWithTheBoys source code using the command::
  git clone https://github.com/kavanase/DefectsWithTheBoys
  1. Navigate to pycdt root directory::
  cd DefectsWithTheBoys
  1. Install the code, using the command::
  python setup.py install

This 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.

  1. Unzip LOCPOT files to use with the example Jupyter notebook
  for i in {Bulk_Supercell/vasp_gam,as_1_Cd_on_Te_-2/NUPDOWN_0,as_1_Cd_on_Te_-2/NUPDOWN_2,as_1_Cd_on_Te_-2/NUPDOWN_4}; do cd Examples/$i; tar -xzf LOCPOT.tar.gz; cd ../../..; done
  1. (If not set) Set the VASP pseudopotential directory in $HOME/.pmgrc.yaml as follows::
  VASP_PSP_DIR: <Location of vasp pseudopotential top directory>
  1. (If not set) Set the Materials Project API key in $HOME/.pmgrc.yaml as follows::
  MAPI_KEY: <Your mapi key obtained from www.materialsproject.org>

Word of Caution

There is quite possibly a couple of bugs in this code, as it is very much still experimental and in development.