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hpc-quantum-espresso

Automate Quantum ESPRESSO pw.x workflow setup, validation, and cluster execution.

1|Updated Mar 11, 2026
Search Tags:#workflow#quantum-espresso#pseudopotentials#cluster-execution#pw.x#k-points
One-click install
npx skills add https://github.com/SciMate-AI/scicli --skill hpc-quantum-espresso
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: hpc-quantum-espresso
Source: https://github.com/SciMate-AI/scicli/tree/main/internal/skills/bundled/hpc-skills/skills/hpc-quantum-espresso
Command: npx skills add https://github.com/SciMate-AI/scicli --skill hpc-quantum-espresso

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes references (resource) and assets (resource) components.

What problem does it solve?

Quantum ESPRESSO workflow setup and execution can be error-prone and time-consuming. This Skill provides a structured approach to prepare, validate, and automate pw.x runs across local and cluster environments, with guidance on inputs, convergence strategies, and stage handoffs.

Core Features & Use Cases

  • Stage-based pw.x workflow management that separates SCF, relax, NSCF, and bands.
  • Input preparation and validation guided by references like pseudopotential, k-point, and cutoff matrices.
  • Cluster-ready execution playbook and restart-handshake with prefix/outdir discipline.

Quick Start

Start by loading the QE workflow templates and create a minimal scf.in using provided references to validate a SCF run.

Frequently Asked Questions about hpc-quantum-espresso

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I automate Quantum ESPRESSO pw.x workflows from input preparation to execution?▼

Automating Quantum ESPRESSO pw.x workflows involves stage-based management that separates SCF, relax, NSCF, and bands runs, guiding input preparation, validation, and cluster-ready execution with restart-handshake discipline.

What is the best way to validate pseudopotentials, k-points, and cutoffs for a QE SCF run?▼

Validating pseudopotentials, k-points, and cutoffs for a QE SCF run requires using reference matrices to ensure coherence, mapping k-point grids and energy cutoffs correctly before generating a minimal scf.in input file.

Can I run Quantum ESPRESSO relax and bands workflows on a cluster environment?▼

Running Quantum ESPRESSO relax and bands workflows on a cluster environment is supported through a cluster-ready execution playbook, maintaining prefix and outdir discipline for proper stage handoffs and restarts.

Why does my Quantum ESPRESSO stage handoff fail when moving from SCF to NSCF?▼

Quantum ESPRESSO stage handoff from SCF to NSCF often fails due to inconsistent prefix and outdir definitions, which must be strictly maintained across stages to ensure proper restart-handshake and data continuity.

Do I need specific references to prepare k-point and cutoff mappings for pw.x?▼

Preparing k-point and cutoff mappings for pw.x requires access to specific reference guides and templates, ensuring pseudopotential coherence and correct convergence strategies are applied during input validation.

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