template_dir: ./templates
scratch_dir: /scratch/
output_dir: ./outputs
orca_executable: /orca
# Sequential ORCA Input Configuration File
# Define each step with its specific parameters.
#This workflow reflects using GOAT and refining methods to improve the accuracy
charge: 0
multiplicity: 1 

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

steps:
  - step: 1
    operation: "GOAT"
    engine: "DFT"
    sample_type:
      method: "integer"
      parameters:
       num_structures: 15  #This energy is in Hartrees.

  # Step 1: Using MLFF to refine the calculation
  - step: 2
    operation: "OPT+SP"
    engine: "MLFF"
    mlff:
      model_name: "uma-s-1"
      task_name: "omol"
      device: "cuda"
    sample_type:
      method: "integer"
      parameters:
       num_structures: 15

  - step: 3
    operation: "OPT+SP"
    engine: "DFT"
    sample_type:
      method: "integer"
      parameters:
        num_strucures: 15

  - step: 4
    operation: "OPT+SP"
    engine: "DFT"
    sample_type:
      method: "integer"
      parameters:
        num_strucures: 15


  - step: 5
    operation: "OPT+SP"
    engine: "DFT"
    sample_type:
      method: "integer"
      parameters:
        num_structures: 15