{
  "id": "lib-process:materials-science--dft-calculation",
  "_kind": "LibraryProcess",
  "_file": "generated-library/processes.yaml",
  "_cluster": "generated-library",
  "attributes": {
    "displayName": "dft-calculation",
    "description": "DFT Electronic Structure Calculation - Perform density functional theory calculations for electronic\nstructure, band gaps, formation energies, and elastic constants using VASP/Quantum ESPRESSO.",
    "libraryPath": "library/specializations/domains/science/materials-science/dft-calculation.js",
    "specialization": "materials-science",
    "references": [
      "- VASP: https://www.vasp.at/\n- Quantum ESPRESSO: https://www.quantum-espresso.org/\n- pymatgen: https://pymatgen.org/\n- Materials Project: https://materialsproject.org/"
    ],
    "example": "const result = await orchestrate('domains/science/materials-science/dft-calculation', {\n  materialId: 'MAT-001',\n  structure: { formula: 'TiO2', spaceGroup: 'P42/mnm' },\n  calculationType: 'electronic-structure',\n  functionalType: 'PBE'\n});",
    "usesAgents": [
      "computational-materials-scientist",
      "dft-specialist",
      "dft-calculator",
      "electronic-structure-specialist",
      "thermodynamics-specialist",
      "mechanics-specialist",
      "optical-properties-specialist",
      "dft-analyst",
      "technical-writer"
    ]
  },
  "outgoingEdges": [
    {
      "from": "lib-process:materials-science--dft-calculation",
      "to": "skill-area:data-analysis",
      "kind": "lib_requires_skill_area",
      "attributes": {
        "weight": 1
      }
    },
    {
      "from": "lib-process:materials-science--dft-calculation",
      "to": "skill-area:statistical-analysis",
      "kind": "lib_requires_skill_area",
      "attributes": {
        "weight": 0.7
      }
    },
    {
      "from": "lib-process:materials-science--dft-calculation",
      "to": "skill-area:mathematical-reasoning",
      "kind": "lib_requires_skill_area",
      "attributes": {
        "weight": 0.5
      }
    },
    {
      "from": "lib-process:materials-science--dft-calculation",
      "to": "domain:materials-science",
      "kind": "lib_applies_to_domain",
      "attributes": {
        "weight": 1
      }
    },
    {
      "from": "lib-process:materials-science--dft-calculation",
      "to": "role:research-engineer",
      "kind": "lib_involves_role",
      "attributes": {
        "weight": 1
      }
    },
    {
      "from": "lib-process:materials-science--dft-calculation",
      "to": "workflow:experiment-design",
      "kind": "lib_implements_workflow",
      "attributes": {
        "weight": 1
      }
    },
    {
      "from": "lib-process:materials-science--dft-calculation",
      "to": "specialization:materials-science",
      "kind": "lib_belongs_to_specialization",
      "attributes": {
        "weight": 0.9
      }
    },
    {
      "from": "lib-process:materials-science--dft-calculation",
      "to": "lib-agent:physics--dft-specialist",
      "kind": "uses_agent",
      "attributes": {
        "weight": 0.8
      }
    },
    {
      "from": "lib-process:materials-science--dft-calculation",
      "to": "lib-agent:meta--technical-writer",
      "kind": "uses_agent",
      "attributes": {
        "weight": 0.8
      }
    }
  ],
  "incomingEdges": []
}