Ultimate goals: For a given structure and elements, calculate the free energy with respect to possible internal degree of freedoms.
- Features
- High-throughput. It can run plenty of structures with one simple command.
- Simple. Only the structure file is required.
- The following workflows are currently implemented:
- Gibbs energy workflow for stable structures
- Minimum volume finding workflow
Note: This repo contains the custom workflows developed by the Phases Research Lab that do not fit into the scope of the public atomate repository.
DFTTK requires Python 3. Python 2 support for NumPy ends 2019-01-01.
Anaconda or Miniconda is required. (Another option is using virtualenv)
#conda create -n ENV_NAME python=VERSION
conda create -n dfttk python=3.6
#Activate
conda activate dfttk
#Deactivate
conda deactivate
To install dfttk, there are several ways.
- pip
From the command line, run pip install dfttk
- conda
Anaconda packages of DFTTK are currently not supported. If you are using Anaconda, you should be able to install with pip.
- development versions
git clone https://github.com/phasesresearchlab/dfttk
cd dfttk
pip install -e .
Prepare following files.
current_folder
├── psp [specified by -psp]
│ ├── pseudopotential_content [required if you didnot configurate pymatgen]
│ └── ...
├── config [specified by -c parameter]
│ ├── db.json [required]
│ ├── my_launchpad.yaml [required]
│ ├── FW_config.yaml [optional]
│ ├── my_fworker.yaml [optional]
│ └── my_qadapter.yaml [optional]
└── vaspjob.pbs [optional, specified by -q parameter]
After prepared above files, simply run
dfttk config -all
PRL GROUP NOTE: If you use ACI cluster at PRL group, you can get the pseudopotentials from ACI
dfttk config -all -aci
For more details, ref. Configuration
- Prepare structure file(s), e.g. POSCAR
- Simply run
dfttk run -f POSCAR
For more details, ref. Get_Started
See CONTRIBUTING.rst
DFTTK is MIT licensed. See LICENSE