hpc-vasp
OfficialBuild and automate VASP input workflows.
AuthorSciMate-AI
Version1.0.0
Installs0
System Documentation
What problem does it solve?
HPC users building first-principles workflows often struggle to assemble and validate a coherent four-file input set and to map multi-stage execution on HPC clusters. This skill provides a structured approach to produce, review, and automate VASP input workflows, reducing configuration errors and stage-handling issues.
Core Features & Use Cases
- Four-file input scaffolding: ensures INCAR, POSCAR, KPOINTS, and POTCAR are coherent and ready for a run.
- Stage mapping & workflow orchestration: guides relaxation, static, DOS, and band steps with proper handoffs and artifact management.
- Cluster-ready templates: includes vasp-standard-slurm.sh and templates for common input sets.
- On-demand references & templates: access to reference documents and input templates to tailor workflows.
Quick Start
Generate a ready-to-run VASP input set from the provided templates and references, then validate mutual consistency across INCAR, POSCAR, KPOINTS, and POTCAR.
Dependency Matrix
Required Modules
None requiredComponents
referencesassets
💻 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: hpc-vasp Download link: https://github.com/SciMate-AI/scicli/archive/main.zip#hpc-vasp Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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