The density functional theory toolkit is a Python package for automating VASP jobs and storing relevant results on MongoDB. These workflows are based on Custodian (https://github.com/materialsproject/custodian), and PyMongo (https://github.com/mongodb/mongo-python-driver) is used to store the results on MongoDB.
- Prepare VASP input files
- Generate magnetic and symmetry-breaking configurations
- Given a POSCAR file, generates the INCAR, KPOINTS, and POTCAR files automatically
- 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/lukeamyers/dfttk.git
Or clone a specific branch:
git clone -b <branch_name> https://github.com/lukeamyers/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 at https://vasp-job-automation.readthedocs.io/en/latest/index.html.
