dpdata-cli
OfficialConvert and manage 50+ atomic formats from CLI
Authorjinzhezenggroup
Version1.0.0
Installs0
System Documentation
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.
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 Claude Code Installation
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Please help me install this Skill: Name: dpdata-cli Download link: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/archive/main.zip#dpdata-cli Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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