using-quantum-espresso

using-quantum-espresso is a Chemistry & materials skill for AI agents, published by QuantumBFS in the quantum.harness repository on GitHub. Skillspace rates using-quantum-espresso C (77/100) and it passed the safety scan; the rating is based on static analysis only.

Use when using Quantum ESPRESSO's native PHonon/DFPT package workflow to prepare, run, monitor, debug, or interpret electron-phonon coupling and superconductivity calculations involving pw.x, ph.x, q2r.x, matdyn.x, alpha2f.x, lambda_tetra, q/k convergence, or PHonon scratch failures. This skill owns the QE package run mechanics, literal input keywords, and templates. Use when using Quantum ESPRESSO to generate plane-wave orbitals for a Slater-Jastrow VMC and DMC workflow, including QE SCF/NSCF and pw2qmcpack.x ESHDF conversion, and MPI launch tuning.

Grade
C
Quality
77 / 100
Safety
Passed
GitHub stars
35

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 GitHubQuantumBFS/quantum.harness

Our review

Architecture
93 / 100
Maturity
Structured: ships references or scripts
Security scan
No issues found
License
Not declared. Check the repository before reusing it.
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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