dpdata

dpdata is a Python package for manipulating atomistic data of software in computational science.

Installation

dpdata only supports Python 3.8 and above. You can setup a conda/pip environment, and then use one of the following methods to install dpdata:

• 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.