Density functional theory workflows for finite temperature thermodynamics based on atomate workflows. Created by the Phases Research Lab
Ultimate goals: For a given structure and elements, calculate the free energy with respect to possible internal degree of freedoms.
- 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.
Create virtual environment (optional)
#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.
From the command line, run pip install dfttk
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
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