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