openmx
CommunityStreamline OpenMX workflows from input to output
AuthorHongyu-yu
Version1.0.0
Installs0
System Documentation
What problem does it solve?
OpenMX input preparation and workflow automation for v3.9 tasks, unifying the setup of System.Name, Atoms.SpeciesAndCoordinates, scf.Kgrid, and Band.kpath with automatic validation and result interpretation of outputs such as .out and .scfout.
Core Features & Use Cases
- Prepare and validate OpenMX input files for common workflows (SCF, geometry optimization, band structure, DOS, NEB, ESM, SOC(+U), unfolding, Wannier90, NEGF).
- Run and interpret a broad set of OpenMX tasks using a consistent interface, leveraging the built-in example library (openmx_example) to start from closest templates.
- Retrieve results from outputs (.out, .scfout, restart files) and provide guidance for troubleshooting and follow-up steps.
- Trigger context-aware assistance whenever the user mentions OpenMX/openmx to speed up calculation setup and result analysis.
Quick Start
Provide the system name and input details, run the calculation, and inspect the outputs.
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: openmx Download link: https://github.com/Hongyu-yu/matsci-ai-skills/archive/main.zip#openmx Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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