{"categories":[{"label":"Scientific/Engineering","url":"https://skillfed.io/packages/category/scientific-engineering/7"}],"enrichment":{"capability":"dpdata converts and manipulates atomistic simulation data between formats used by computational chemistry and machine learning packages like VASP, LAMMPS, DeePMD-kit, and others.","skillfed_tags":["computational-chemistry","data-conversion","machine-learning-data"],"use_cases":["Convert VASP output (OUTCAR) to DeePMD-kit format for training machine learning interatomic potentials","Prepare molecular dynamics trajectories from LAMMPS or GROMACS for analysis or machine learning","Parse quantum chemistry calculations from Gaussian or ABACUS and reformat for downstream tools","Batch convert atomistic datasets between formats in a computational workflow or data pipeline","Extract and standardize atomic coordinates and energies from mixed simulation software outputs"],"what_it_does":"dpdata is a Python toolkit for reading, writing, and converting atomistic simulation data between the formats used by different computational chemistry and machine learning software. It acts as a bridge between tools like VASP (quantum chemistry), LAMMPS (molecular dynamics), DeePMD-kit (machine learning potentials), and others, letting you prepare training data or share results across different simulation packages without manual file translation.\n\nThe package provides both command-line tools for quick format conversion and Python APIs for programmatic data manipulation. It depends on numpy, scipy, h5py for numerical work, and uses monty, wcmatch, lmdb, and msgpack-numpy for file handling and data serialization. It is actively maintained, supports Python 3.10 and later, and has no known security vulnerabilities.","worth_installing":"Yes. dpdata is actively maintained, has low install friction, no known vulnerabilities, and fills a clear niche in computational chemistry workflows. The copyleft license is standard for research software. Install if you work with multiple atomistic simulation packages and need to convert or prepare data between them."},"id":"dpdata","links":{"html":"https://skillfed.io/packages/dpdata","md":"https://skillfed.io/packages/dpdata.md","pypi":"https://pypi.org/project/dpdata/"},"maintenance":{"status":"active"},"meta":{"latest_release":"2026-05-07","license_spdx":"LGPL-3.0-or-later","license_treatment":"copyleft","name":"dpdata","python_support":"supports_current","summary":"Manipulating data formats of DeePMD-kit, VASP, QE, PWmat, and LAMMPS, etc."},"popularity":{"monthly_downloads":128156,"position":11718,"tier":"top_15000"},"security":{"n_vulnerabilities":0},"version":"1.0.2"}