Density functional theory workflows for finite temperature thermodynamics based on atomate workflows. Created by the Phases Research Lab
Project description
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.
Installation
DFTTK requires Python 3. Python 2 support for NumPy ends 2019-01-01.
Create virtual environment (optional)
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 deactivateInstall dfttk
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 .Configuration
Preparation
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]Config
After prepared above files, simply run
dfttk config -allPRL GROUP NOTE: If you use ACI cluster at PRL group, you can get the pseudopotentials from ACI
dfttk config -all -aciFor more details, ref. Configuration
Use
Prepare structure file(s), e.g. POSCAR
Simply run dfttk run -f POSCAR
For more details, ref. Get_Started
Contributing
See CONTRIBUTING.rst
License
DFTTK is MIT licensed. See LICENSE
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