{
  "#description": "template runfile for angle scans of molecules (i.e., clusters defined in a molecule file)",
  "project": {
    "__module__": "pmsco.projects.demo.molecule",
    "__class__": "MoleculeProject",
    "job_name": "molecule0001",
    "job_tags": [],
    "description": "",
    "mode": "single",
    "directories": {
      "data": "",
      "output": ""
    },
    "keep_files": [
      "cluster",
      "model",
      "scan",
      "report",
      "population"
    ],
    "keep_best": 10,
    "keep_levels": 1,
    "time_limit": 24,
    "log_file": "",
    "log_level": "WARNING",
    "cluster_generator": {
      "__class__": "MoleculeFileCluster",
      "atom_types": {
        "A": "N",
        "B": "Ni"
      },
      "model_dict": {
        "dAB": "dNNi",
        "th": "pNNi",
        "ph": "aNNi"
      }
    },
    "cluster_file": "TODO",
    "emitter_file": "TODO",
    "atomic_scattering_factory": "InternalAtomicCalculator",
    "multiple_scattering_factory": "EdacCalculator",
    "model_space": {
        "zsurf": {
          "start": 1.5,
          "min": 0.5,
          "max": 2.0,
          "step": 0.25
        },
        "Texp": {"start": 300.0},
        "Tdeb": {"start": 100.0},
        "V0": {"start": 10.0},
        "rmax": {"start": 50.0},
        "ares": {"start": 5.0},
        "distm": {"start": 5.0},
        "wdom1": {"start": 1.0},
        "wdom2": {"start": 1.0}
    },
    "domains": [
      {"xrot": 0.0, "yrot": 0.0, "zrot": 0.0},
      {"xrot": 0.0, "yrot": 0.0, "zrot": 120.0},
      {"xrot": 0.0, "yrot": 0.0, "zrot": 240.0}
    ],
    "scans": [
      {
        "__class__": "HoloScanCreator",
        "filename": "${project}/molecule.etpi",
        "emitter": "N",
        "initial_state": "1s",
        "generator": "pmsco.data.holo_grid",
        "generator_args": {
          "theta_start": 90,
          "theta_step": 1
        },
        "other_positions": {"e": 250, "a": 0}
      }
    ],
    "optimizer_params": {
      "pop_size": 0,
      "seed_file": "",
      "seed_limit": 0,
      "recalc_seed": true,
      "table_file": ""
    }
  }
}