DFTTK

Overview

The Density Functional Theory ToolKit is a Python package for automating VASP jobs and storing relevant results on MongoDB. The VASP workflows are based on Custodian, and PyMongo is used to store the results on MongoDB.

Key Features

• Prepare VASP input files
  • Given a POSCAR file, generates the INCAR, KPOINTS, and POTCAR files automatically
  • Generate magnetic configurations
• VASP workflows
  • Convergence tests
  • Free energy workflows
• Analysis
  • Equation of state (EOS) fitting
  • Harmonic approximation
  • Quasi-harmonic approximation
• MongoDB
  • Store results on a MongoDB database

Installation

It is recommended to first set up a virtual environment using Conda:

conda create -n dfttk python=3.12      
conda activate dfttk

Clone the main brach of the repository:

git clone https://github.com/PhasesResearchLab/dfttk.git

Or clone a specific branch:

git clone -b <branch_name> https://github.com/PhasesResearchLab/dfttk.git

Then move to dfttk directory and install in editable (-e) mode.

cd dfttk
pip install -e .

Documentation

A more complete description of DFTTK and its capabilities can be found in the documentation.