dft-qe
OfficialGenerate QE input tasks from a structure.
Authorjinzhezenggroup
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Generate QE input tasks from a user-provided structure and DFT settings to streamline the preparation of Quantum ESPRESSO inputs without manual scripting.
Core Features & Use Cases
- Build QE input files for SCF, NSCF, relax, vc-relax, MD, bands, DOS, and phonon calculations from a structure and DFT settings.
- Validate essential inputs (structure availability, pseudopotentials mapping, cutoffs, and k-point settings) and organize the task directory for downstream submission.
- Document assumptions and clearly flag missing or ambiguous parameters for user confirmation.
Quick Start
Provide a user-provided structure and minimal DFT settings, and run the skill to generate the QE input task directory.
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: dft-qe Download link: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/archive/main.zip#dft-qe Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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