quantum-espresso
Run Quantum ESPRESSO DFT calculations. Use when asked to perform first-principles calculations, SCF, structural relaxation, band structure, DOS, phonons, or any ab initio quantum mechanical calculation.
Installation
Follow the repository instructions for this skill and your agent. Review the files and dependencies before adding it to your workflow.
View source ↗GuidesSkill instructions
Features and purpose
Run Quantum ESPRESSO DFT calculations. Use when asked to perform first-principles calculations, SCF, structural relaxation, band structure, DOS, phonons, or any ab initio quantum mechanical calculation.
Quick start
Follow the repository instructions for this skill and your agent. Review the files and dependencies before adding it to your workflow.
Guides ↗Examples
Read the usage examples in the source repository.
View source ↗Source history
- Indexed on
- 2026-01-23
- Index updated
- 2026-03-06
- Branch
- main
Index and sync dates describe this directory. View the source repository for code history.
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