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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 deactivate

Install 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 -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

Use

  1. Prepare structure file(s), e.g. POSCAR
  2. Simply run dfttk run -f POSCAR

For more details, ref. Get_Started

Contributing

See CONTRIBUTING.rst

License

DFTTK is MIT licensed. See LICENSE

Project details


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