dpdata-cli

SKILLWorkflowcommunity
v0.0.0jinzhezenggroupLGPL-3.0Updated 1mo agoSource →

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, o

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1mo agoLast update
Skill
Authorjinzhezenggroup
Version0.0.0
LicenseLGPL-3.0
CategoryWorkflow
Formatsskill.md
PromptNot published
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Claude✓ Supported
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About

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/np

Keywords
skillclaude

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