Generate Quantum ESPRESSO pw.x inputs and submit DFT jobs to HPC clusters.
npx skills add https://github.com/Hello-QM/catgo-LRG --skill quantum-espresso
Please help me install this Agent Skill. Skill: quantum-espresso Source: https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/qe Command: npx skills add https://github.com/Hello-QM/catgo-LRG --skill quantum-espresso
Quantum ESPRESSO is a widely-used, open-source plane-wave DFT package. This skill provides a structured approach to generate and manage pw.x based calculations, enabling researchers to set up, validate, and run QE simulations from an interactive environment.
Use the QE skill to generate a pw.x input and submit an SCF calculation for your material.
High-intent search queries and answers about installing and using this skill.
To generate pw.x input files for Quantum ESPRESSO DFT calculations, you can use this skill to define end-to-end SCF or relaxation jobs with structured input templates and automatically validate the necessary prerequisites before execution.
You can submit SCF and relaxation workflows to an HPC cluster for plane-wave DFT by using this skill to prepare and submit jobs to your HPC scheduler, complete with automated guidance on resource requests.
Yes, you need to configure a pseudopotential directory with UPF files before running Quantum ESPRESSO pw.x simulations, as this skill is prerequisites-aware and checks for both QE binaries and pseudopotential libraries before execution.
Yes, you can automate TiO2 SCF energy calculations using plane-wave basis sets on HPC, as this skill supports materials science workflows from input generation through job submission and convergence analysis.
The primary limitation of automating Quantum ESPRESSO phonon workflows on HPC clusters is that this skill requires pre-existing QE binaries on the target system and a properly configured pseudopotential directory to function correctly.
The best way to streamline DFT workflow creation for materials science simulations is to use a structured approach that automates input generation, validates prerequisites, and integrates HPC job submission for SCF, relaxation, and phonon calculations.
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