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dpdata\n\n[![conda-forge](https://img.shields.io/conda/dn/conda-forge/dpdata?color=red\u0026label=conda-forge\u0026logo=conda-forge)](https://anaconda.org/conda-forge/dpdata)\n[![pip install](https://img.shields.io/pypi/dm/dpdata?label=pip%20install\u0026logo=pypi)](https://pypi.org/project/dpdata)\n[![Documentation Status](https://readthedocs.org/projects/dpdata/badge/)](https://dpdata.readthedocs.io/)\n\n**dpdata** is a Python package for manipulating atomistic data of software in computational science.\n\n## Installation\n\ndpdata only supports Python 3.8 and above. You can [setup a conda/pip environment](https://docs.deepmodeling.com/faq/conda.html), and then use one of the following methods to install dpdata:\n\n- Install via pip: `pip install dpdata`\n- Install via conda: `conda install -c conda-forge dpdata`\n- Install from source code: `git clone https://github.com/deepmodeling/dpdata \u0026\u0026 pip install ./dpdata`\n\nTo test if the installation is successful, you may execute\n\n```bash\ndpdata --version\n```\n\n## Supported packages\n\n`dpdata` is aimmed to support different kinds of atomistic packages:\n\n- Atomistic machine learning packages, such as [DeePMD-kit](https://github.com/deepmodeling/deepmd-kit);\n- Molecular dynamics packages, such as [LAMMPS](https://github.com/lammps/lammps) and [GROMACS](https://gitlab.com/gromacs/gromacs);\n- Quantum chemistry packages, such as [VASP](https://www.vasp.at/), [Gaussian](https://gaussian.com), and [ABACUS](https://github.com/deepmodeling/abacus-develop);\n- Atomistic visualization packages, such as [3Dmol.js](https://3dmol.csb.pitt.edu/).\n- Other atomistic tools, such as [ASE](https://gitlab.com/ase/ase).\n- Common formats such as `xyz`.\n\nAll supported formats are listed [here](https://docs.deepmodeling.com/projects/dpdata/en/master/formats.html).\n\n## Quick start\n\nThe quickest way to convert a simple file from one format to another one is to use the [command line](https://docs.deepmodeling.com/projects/dpdata/en/master/cli.html).\n\n```sh\ndpdata OUTCAR -i vasp/outcar -o deepmd/npy -O deepmd_data\n```\n\nFor advanced usage with Python APIs, [read dpdata documentation](https://docs.deepmodeling.com/projects/dpdata/).\n\n## Plugins\n\n- [cp2kdata](https://github.com/robinzyb/cp2kdata) adds the latest CP2K support for dpdata.\n\nFor how to create your own plugin packages, [read dpdata documentation](https://docs.deepmodeling.com/projects/dpdata/).\n","funding_links":[],"categories":["Data Structures","Others"],"sub_categories":[],"project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fdeepmodeling%2Fdpdata","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fdeepmodeling%2Fdpdata","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fdeepmodeling%2Fdpdata/lists"}