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dpdata-cli

Convert atomic simulation data between VASP, LAMMPS, QE, CP2K, and ABACUS formats.

124|25|Updated Feb 20, 2026
Search Tags:#command-line#format-conversion#data-conversion#dpdata#atomic-simulation#deePMD-kit
One-click install
npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill dpdata-cli
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: dpdata-cli
Source: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/main/data-processing/dpdata-cli
Command: npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill dpdata-cli

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

dpdata-cli solves the challenge of converting and manipulating data across 50+ atomic simulation formats, enabling researchers to streamline data formats for ML datasets and interoperability between quantum chemistry workflows.

Core Features & Use Cases

  • Multi-format conversion across VASP, LAMMPS, QE, CP2K, ABACUS and more.
  • Data preparation for DeePMD-kit training datasets (deepmd/raw, deepmd/npy, deepmd/hdf5).
  • CLI-driven automation suitable for single files and multi-system directories.

Quick Start

Convert a file from one supported format to another using uvx dpdata.

Frequently Asked Questions about dpdata-cli

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I convert VASP output to LAMMPS data format for atomic simulations?▼

You can convert VASP output to LAMMPS data format using the dpdata CLI, which automatically detects and translates atomic simulation data across 50+ supported formats via the uvx execution environment.

What is the best way to prepare DeePMD-kit training datasets from quantum chemistry outputs?▼

The best way to prepare DeePMD-kit training datasets is using the dpdata CLI to convert raw quantum chemistry outputs directly into deepmd/raw, deepmd/npy, or deepmd/hdf5 formats suitable for machine learning training.

Can I process multiple system directories for batch data conversion?▼

Yes, you can process multiple system directories for batch data conversion. The dpdata CLI supports multi-system workflows, allowing you to automate format conversion across entire directories of atomic simulation data.

Do I need uvx installed to run dpdata format conversions?▼

Yes, you need uvx installed to run dpdata format conversions. The dpdata CLI specifically requires the uvx execution environment to manage and automate the conversion of atomic simulation data.

Does the dpdata CLI support CP2K and ABACUS formats for atomic data manipulation?▼

Yes, the dpdata CLI supports CP2K and ABACUS formats for atomic data manipulation. It handles conversion across these and 50+ other atomic simulation formats for both single files and multi-system directories.

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