dpdata-cli

dpdata-cli is a Chemistry & materials skill for AI agents, published by deepmodeling in the dpdata repository on GitHub. Skillspace rates dpdata-cli C (74/100) and it passed the safety scan; the rating is based on static analysis only.

Convert and manipulate atomic simulation data formats using dpdata CLI. Use when converting between DFT/MD output formats (VASP, LAMMPS, QE, CP2K, Gaussian, ABACUS, etc.), preparing training data for DeePMD-kit, or working with DeePMD formats. Supports 50+ formats including deepmd/raw, deepmd/comp, deepmd/npy, deepmd/hdf5.

Grade
C
Quality
74 / 100
Safety
Passed
GitHub stars
253

Unproven: rated by static analysis only, not yet compared head-to-head.

This rating describes the version of the repository we crawled; it may have changed since, so go by its current files.

View source on GitHubdeepmodeling/dpdata

Our review

Architecture
100 / 100
Maturity
Structured: ships references or scripts
Security scan
No issues found
License
LGPL-3.0
Adoption
Adopted by 0 other repositories, in 0 collections

Not checked yet

  • Not judged on the rubric yet (not a contender in its category)
  • No blind task eval yet
  • Scope (portable / vendor / repo-internal) not assessed; only the top of each category is read for scope
  • Sibling files (scripts, references) not fetched; security scan covers SKILL.md only

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