Collection of Python modules & functions to perform and process solid-state defect calculations
Project description
Defect Oriented Python Environment Distribution (DOPED)
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.
Defect formation energy plots are templated from AIDE and follow the aesthetics philosopy of sumo, both developed by the dynamic duo Adam Jackson and Alex Ganose.
This code is still being customised, so in the spirit of efficiency and avoiding redundant work, I've 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 etc.), I'll make a detailed README then.
Requirements
doped requires pymatgen (and its dependencies).
Installation
- Download the
dopedsource code using the command:
git clone https://github.com/kavanase/doped
- Navigate to root directory:
cd doped
- 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.
- (If not set) Set the VASP pseudopotential directory in
$HOME/.pmgrc.yamlas follows::
PMG_VASP_PSP_DIR: <Location of vasp pseudopotential top directory>
(Necessary to generate POTCAR files, auto-determine INCAR settings such as NELECT for charged defects...)
- (If not set) Set the Materials Project API key in
$HOME/.pmgrc.yamlas 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. If you find any, please let me know!
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
