Manipulating data formats of DeePMD-kit, VASP, QE, PWmat, and LAMMPS, etc.
Project description
dpdata
dpdata is a Python package for manipulating atomistic data of software in computational science.
Installation
DP-GEN only supports Python 3.7 and above. You can setup a conda/pip environment, and then use one of the following methods to install DP-GEN:
- Install via pip:
pip install dpdata
- Install via conda:
conda install -c conda-forge dpdata
- Install from source code:
git clone https://github.com/deepmodeling/dpdata && pip install ./dpdata
To test if the installation is successful, you may execute
dpdata --version
Supported packages
dpdata
is aimmed to support different kinds of atomistic packages:
- Atomistic machine learning packages, such as DeePMD-kit;
- Molecular dynamics packages, such as LAMMPS and GROMACS;
- Quantum chemistry packages, such as VASP, Gaussian, and ABACUS;
- Atomistic visualization packages, such as 3Dmol.js.
- Other atomistic tools, such as ASE.
- Common formats such as
xyz
.
All supported formats are listed here.
Quick start
The quickest way to convert a simple file from one format to another one is to use the command line.
dpdata OUTCAR -i vasp/outcar -o deepmd/npy -O deepmd_data
For advanced usage with Python APIs, read dpdata documentation.
Plugins
- cp2kdata adds the latest CP2K support for dpdata.
For how to create your own plugin packages, read dpdata documentation.
Project details
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