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Hpc Quantum Espresso

skill-scimate-ai-hpc-skills-hpc-quantum-espresso · by SciMate-AI

Build, review, debug, and automate Quantum ESPRESSO workflows. Use when working with `pw.x` input files, pseudopotentials, k-point setup, SCF/relax/bands workflows, plane-wave cutoffs, occupations, or Quantum ESPRESSO execution and convergence issues.

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Install

$ agentstack add skill-scimate-ai-hpc-skills-hpc-quantum-espresso

✓ scanned · ✓ verified — works with Claude Code, Cursor, and more.

Security review

✓ Passed

No issues found. Passed automated security review. · v0.1.0 How review works →

  • ✓ Prompt-injection patterns
  • ✓ Secret / credential exfiltration
  • ✓ Dangerous shell & filesystem operations
  • ✓ Untrusted network calls
  • ✓ Known-malicious package signatures

What it can access

  • ✓ Network access No
  • ✓ Filesystem access No
  • ✓ Shell / process execution No
  • ✓ Environment & secrets No
  • ✓ Dynamic code execution No

From automated source analysis of v0.1.0. “Used” means the capability is present in the source — more access means more to trust, not that it’s unsafe.

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About

HPC Quantum ESPRESSO

Treat Quantum ESPRESSO as a staged first-principles workflow centered on namelist-based input files.

Start

  1. Read references/pwx-workflow.md before creating or editing a pw.x input.
  2. Read references/input-and-parameter-matrix.md when mapping namelists, atomic species, pseudopotentials, and k-points.
  3. Read references/scf-relax-bands-and-convergence.md when choosing workflow stage and convergence strategy.
  4. Read references/cluster-execution-playbook.md when staging a Quantum ESPRESSO workflow for scheduler-backed cluster execution.
  5. Read references/error-recovery.md when SCF, relaxation, or input parsing fails.

Additional References

Load these on demand:

  • references/pseudopotential-kpoints-and-occupations.md for pseudo selection, k-point modes, and metallic versus insulating occupation logic
  • references/restarts-and-postprocessing.md for clean restarts, prefix/outdir, NSCF, DOS, and bands handoff
  • references/cutoff-and-mixing-matrix.md for ecutwfc, ecutrho, mixing, and SCF stabilization choices
  • references/cluster-execution-playbook.md for stage handoff, prefix or outdir discipline, and cluster launch choices

Reusable Templates

Use assets/templates/ when a concrete starting input is needed, especially:

  • scf_si.in
  • relax_si.in
  • bands_si.in
  • qe-pwx-slurm.sh

Guardrails

  • Do not mix pseudopotentials, cutoffs, and occupations without checking compatibility.
  • Do not treat k-point density as an afterthought.
  • Do not use a relaxation or bands workflow when the structure and SCF ground state are not ready.
  • Do not guess namelist keys from other DFT codes.

Outputs

Summarize:

  • workflow stage such as SCF, relax, or bands
  • pseudopotential and species setup
  • k-point strategy
  • key convergence controls and expected outputs

Source & license

This open-source skill is cataloged on AgentStack and links to its original source — we do not rehost the code.

Install and usage instructions live in the source repository linked above.

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Versions

  • v0.1.0 Imported from the upstream source.

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