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VASP Manager Skill - HPC Cluster Manager for VASP Calculations

Manages VASP job execution on HPC clusters with workflow orchestration and monitoring

Tags

Updated: 2026-02-14
HPCVASPcluster managementworkflow orchestrationquantum chemistrymaterials science

Capabilities

connect via SSH gatewaytransfer files to clustermanage workflow state machinemonitor convergence progress

Typical Inputs

JobManifestdirectory structureSSH credentials

Typical Outputs

WAVECAR filesCHGCAR filesXML files

What this skill does

  • connect via SSH gateway
  • transfer files to cluster
  • manage workflow state machine
  • monitor convergence progress
  • detect VASP errors
  • integrate vaspkit tools
  • run as service daemon

Inputs

  • JobManifest
  • directory structure
  • SSH credentials
  • VASP input files

Outputs

  • WAVECAR files
  • CHGCAR files
  • XML files
  • calculation logs
  • BAND.dat data

Requirements

  • HPC cluster access
  • SSH connectivity
  • Slurm workload manager
  • VASP software license
  • Google Gemini API access

Source

  • Spec: SKILL.md

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