{
  "id": "lib-process:nanotechnology--dft-calculation-pipeline",
  "_kind": "LibraryProcess",
  "_file": "generated-library/processes.yaml",
  "_cluster": "generated-library",
  "attributes": {
    "displayName": "dft-calculation-pipeline",
    "description": "DFT Calculation Pipeline for Nanomaterials - Orchestrate density functional theory\ncalculations for nanomaterial property prediction including structure optimization, electronic\nstructure analysis, optical property calculation, and thermodynamic stability assessment\nwith convergence validation and comparison to experimental data.",
    "libraryPath": "library/specializations/domains/science/nanotechnology/dft-calculation-pipeline.js",
    "specialization": "nanotechnology",
    "references": [
      "- VASP (Vienna Ab initio Simulation Package): https://www.vasp.at/\n- Quantum ESPRESSO: https://www.quantum-espresso.org/\n- Gaussian: https://gaussian.com/"
    ],
    "example": "const result = await orchestrate('specializations/domains/science/nanotechnology/dft-calculation-pipeline', {\n  material: { formula: 'Au55', structure: 'icosahedral', size: '1.4nm' },\n  calculationGoals: ['geometry-optimization', 'electronic-structure', 'optical-properties'],\n  computationalResources: { cores: 128, memory: '256GB', walltime: '48h' }\n});",
    "usesAgents": [
      "computational-chemist",
      "structure-specialist",
      "convergence-specialist",
      "geometry-optimizer",
      "electronic-structure-specialist",
      "optical-property-specialist",
      "thermodynamics-specialist",
      "property-analyst",
      "validation-specialist",
      "technical-writer"
    ]
  },
  "outgoingEdges": [
    {
      "from": "lib-process:nanotechnology--dft-calculation-pipeline",
      "to": "skill-area:mathematical-reasoning",
      "kind": "lib_requires_skill_area",
      "attributes": {
        "weight": 1
      }
    },
    {
      "from": "lib-process:nanotechnology--dft-calculation-pipeline",
      "to": "skill-area:physics-simulation",
      "kind": "lib_requires_skill_area",
      "attributes": {
        "weight": 0.7
      }
    },
    {
      "from": "lib-process:nanotechnology--dft-calculation-pipeline",
      "to": "skill-area:data-analysis",
      "kind": "lib_requires_skill_area",
      "attributes": {
        "weight": 0.5
      }
    },
    {
      "from": "lib-process:nanotechnology--dft-calculation-pipeline",
      "to": "domain:nanotechnology",
      "kind": "lib_applies_to_domain",
      "attributes": {
        "weight": 1
      }
    },
    {
      "from": "lib-process:nanotechnology--dft-calculation-pipeline",
      "to": "role:research-engineer",
      "kind": "lib_involves_role",
      "attributes": {
        "weight": 1
      }
    },
    {
      "from": "lib-process:nanotechnology--dft-calculation-pipeline",
      "to": "workflow:experiment-design",
      "kind": "lib_implements_workflow",
      "attributes": {
        "weight": 1
      }
    },
    {
      "from": "lib-process:nanotechnology--dft-calculation-pipeline",
      "to": "specialization:nanotechnology",
      "kind": "lib_belongs_to_specialization",
      "attributes": {
        "weight": 0.9
      }
    },
    {
      "from": "lib-process:nanotechnology--dft-calculation-pipeline",
      "to": "lib-agent:meta--technical-writer",
      "kind": "uses_agent",
      "attributes": {
        "weight": 0.8
      }
    }
  ],
  "incomingEdges": []
}