hpc-quantum-espresso
OfficialAutomate and debug Quantum ESPRESSO workflows.
AuthorSciMate-AI
Version1.0.0
Installs0
System Documentation
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.
Dependency Matrix
Required Modules
None requiredComponents
referencesassets
💻 Claude Code Installation
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Please help me install this Skill: Name: hpc-quantum-espresso Download link: https://github.com/SciMate-AI/scicli/archive/main.zip#hpc-quantum-espresso Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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