{
  // Workflow metadata
  "name": "simulation_sweep",

  "description": "Molecular dynamics simulations across temperature and pressure ranges",

  // Job definitions
  "jobs": [
    {
      "name": "generate_config",
      "command": "python scripts/generate_initial_config.py --output=/configs/initial_config.xyz",
      "resource_requirements": "minimal",
      "output_files": [
        "initial_config"
      ]
    },
    {
      "name": "simulate_T{temp}_P{pressure:03d}",
      "command": "./run_simulation \\\n  --config=/configs/initial_config.xyz \\\n  --temperature={temp} \\\n  --pressure={pressure} \\\n  --steps=1000000 \\\n  --output=/data/simulation_T{temp}_P{pressure:03d}.xyz \\\n  --log=/logs/simulation_T{temp}_P{pressure:03d}.log\n",
      "resource_requirements": "simulation",
      "depends_on": [
        "generate_config"
      ],
      "input_files": [
        "initial_config"
      ],
      "output_files": [
        "simulation_T{temp}_P{pressure:03d}",
        "log_T{temp}_P{pressure:03d}"
      ],
      "parameters": {
        "temp": "250:400:50",
        "pressure": "1:100:25"
      }
    },
    {
      "name": "analyze_T{temp}_P{pressure:03d}",
      "command": "python scripts/analyze.py \\\n  --input=/data/simulation_T{temp}_P{pressure:03d}.xyz \\\n  --output=/analysis/analysis_T{temp}_P{pressure:03d}.json \\\n  --temperature={temp} \\\n  --pressure={pressure}\n",
      "resource_requirements": "analysis",
      "depends_on": [
        "simulate_T{temp}_P{pressure:03d}"
      ],
      "input_files": [
        "simulation_T{temp}_P{pressure:03d}"
      ],
      "output_files": [
        "analysis_T{temp}_P{pressure:03d}"
      ],
      "parameters": {
        "temp": "250:400:50",
        "pressure": "1:100:25"
      }
    },
    {
      "name": "generate_phase_diagram",
      "command": "python scripts/phase_diagram.py --input-dir=/analysis --output=/results/phase_diagram.png",
      "resource_requirements": "minimal",
      "depends_on": [
        "analyze_T{temp}_P{pressure:03d}"
      ],
      "input_files": [
        "analysis_T{temp}_P{pressure:03d}"
      ],
      "parameters": {
        "temp": "250:400:50",
        "pressure": "1:100:25"
      }
    }
  ],
  
  // File definitions
  "files": [
    {
      "name": "initial_config",
      "path": "/configs/initial_config.xyz"
    },
    {
      "name": "simulation_T{temp}_P{pressure:03d}",
      "path": "/data/simulation_T{temp}_P{pressure:03d}.xyz",
      "parameters": {
        "temp": "250:400:50",
        "pressure": "1:100:25"
      }
    },
    {
      "name": "log_T{temp}_P{pressure:03d}",
      "path": "/logs/simulation_T{temp}_P{pressure:03d}.log",
      "parameters": {
        "temp": "250:400:50",
        "pressure": "1:100:25"
      }
    },
    {
      "name": "analysis_T{temp}_P{pressure:03d}",
      "path": "/analysis/analysis_T{temp}_P{pressure:03d}.json",
      "parameters": {
        "temp": "250:400:50",
        "pressure": "1:100:25"
      }
    }
  ],
  
  // Resource requirements
  "resource_requirements": [
    {
      "name": "minimal",
      "num_cpus": 1,
      "num_gpus": 0,
      "num_nodes": 1,
      "memory": "2g",
      "runtime": "PT10M"
    },
    {
      "name": "simulation",
      "num_cpus": 16,
      "num_gpus": 0,
      "num_nodes": 1,
      "memory": "64g",
      "runtime": "PT4H"
    },
    {
      "name": "analysis",
      "num_cpus": 4,
      "num_gpus": 0,
      "num_nodes": 1,
      "memory": "8g",
      "runtime": "PT30M"
    }
  ],

}