template_dir: ./templates
scratch_dir: /scratch/
output_dir: ./outputs
orca_executable: /orca

charge: 0
multiplicity: 5 

# Optional: Override default initial structure (default is /template_dir/step1.xyz)
initial_xyz: ./templates/step1.xyz

steps:
  - step: 1
    operation: "OPT+SP"
    engine: "DFT"
    sample_type:
      method: "integer"  
      parameters: 
        num_structures: 0

  - step: 2
    operation: "OPT+SP"
    engine: "DFT"
    charge: 0 
    multiplicity: 5
    sample_type:
      method: "integer"
      parameters:
        num_structures: 0

  - step: 3
    operation: "OPT+SP"
    engine: "DFT"
    charge: 0 
    multiplicity: 3
    sample_type:
      method: "integer"
      parameters:
        num_structures: 0   

  - step: 4
    operation: "OPT+SP"
    engine: "DFT"
    charge: 0 
    multiplicity: 1
    sample_type:
      method: "integer"
      parameters:
        num_structures: 0   

  - step: 5
    operation: "OPT+SP"
    engine: "MLFF"
    charge: 0
    multiplicity: 5
    mlff:
      model_name: "uma-s-1"
      task_name: "omol"
      device: "cuda"
    sample_type:
      method: "integer"  
      parameters:
       num_structures: 0  

  - step: 6
    operation: "OPT+SP"
    engine: "MLFF"
    charge: 0
    multiplicity: 3
    mlff:
      model_name: "uma-s-1"
      task_name: "omol"
      device: "cuda"
    sample_type:
      method: "integer"  
      parameters:
       num_structures: 0   

  - step: 7
    operation: "OPT+SP"
    engine: "MLFF"
    charge: 0
    multiplicity: 1
    mlff:
      model_name: "uma-s-1"
      task_name: "omol"
      device: "cuda"
    sample_type:
      method: "integer"  
      parameters:
       num_structures: 0