torc 0.23.0

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# Scientific Simulation Parameter Sweep
# Demonstrates parameterization with numeric ranges and format specifiers
# Runs simulations across temperature and pressure ranges

name: simulation_sweep
project: climate-modeling
metadata: '{"grant": "NSF-2024-1234", "pi": "Dr. Smith"}'
description: Molecular dynamics simulations across temperature and pressure ranges

jobs:
  # Setup: Generate initial configurations
  - name: generate_config
    command: python scripts/generate_initial_config.py --output=/configs/initial_config.xyz
    resource_requirements: minimal
    output_files:
      - initial_config

  # Run simulations across parameter space
  # Temperature: 250K to 400K in steps of 50K (4 values)
  # Pressure: 1 to 100 bar (5 values)
  # Total: 4 * 5 = 20 simulations
  - name: simulate_T{temp}_P{pressure:03d}
    command: |
      ./run_simulation \
        --config=/configs/initial_config.xyz \
        --temperature={temp} \
        --pressure={pressure} \
        --steps=1000000 \
        --output=/data/simulation_T{temp}_P{pressure:03d}.xyz \
        --log=/logs/simulation_T{temp}_P{pressure:03d}.log
    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"        # Temperature range: 250, 300, 350, 400 K
      pressure: "1:100:25"       # Pressure range: 1, 26, 51, 76, 101 bar

  # Analyze each simulation result
  - name: analyze_T{temp}_P{pressure:03d}
    command: |
      python scripts/analyze.py \
        --input=/data/simulation_T{temp}_P{pressure:03d}.xyz \
        --output=/analysis/analysis_T{temp}_P{pressure:03d}.json \
        --temperature={temp} \
        --pressure={pressure}
    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"

  # Generate phase diagram from all analysis results
  - 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 specifications
files:
  - name: initial_config
    path: /configs/initial_config.xyz

  # Simulation output files (20 files)
  - 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"

  # Log files (20 files)
  - 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"

  # Analysis results (20 files)
  - 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