Claude Skills · Data & Analytics
A command-line utility for converting and manipulating over 50 atomic simulation data formats, including outputs from DFT and MD software (VASP, LAMMPS, Gaussian, QE, CP2K, ABACUS, etc.). USE WHEN you need to convert structural or trajectory files between different computational chemistry formats, or when parsing raw simulation outputs into structured training datasets (e.g., deepmd/raw, deepmd/npy, deepmd/hdf5) for DeePMD-kit.
At a glance
This skill is for Data & Analytics and helps you convert simulation data formats, parse molecular dynamics outputs, and prepare training datasets from atomic simulations.
git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills
cp -r computational-chemistry-agent-skills/data-processing/dpdata-cli ~/.claude/skills/dpdata-cli
Setup, runtime and requirements describe jinzhezenggroup/computational-chemistry-agent-skills, the repo this skill ships in.
computational-chemistrymolecular-dynamicsDftVasplammpsDeepmd Kit
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