ogre-dft-workflow-skill
CommunityStreamline DFT calculations for epitaxial interfaces
Authorchamber523
Version1.0.0
Installs0
System Documentation
What problem does it solve?
This Skill simplifies and automates complex DFT workflows for epitaxial interface modeling, reducing manual setup and execution time.
Core Features & Use Cases
- Automated Workflow Execution: Sets up directories, updates calculation parameters, and submits VASP jobs seamlessly.
- Energy Data Extraction: Collects and compiles final energies from multiple calculation stages for analysis.
- Use Case: A materials researcher wants to evaluate interface energies across structures generated by OgreInterface without manually managing each step.
Quick Start
Drag your structure folder into the AI environment and instruct it to "Setup calculation folders, update DIPOL, and submit jobs" to initiate the process.
Dependency Matrix
Required Modules
pymatgennumpy
Components
scriptsreferences
💻 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: ogre-dft-workflow-skill Download link: https://github.com/chamber523/ogre-dft-workflow-skill/archive/main.zip#ogre-dft-workflow-skill Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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