{
  "$schema": "https://json-schema.org/draft/2020-12/schema",
  "$id": "https://catalog.lintel.tools/schemas/schemastore/kimmdy-config-file/_shared/latest--kimmdy-yaml-schema.json",
  "description": "Settings for HAT reaction plugin",
  "x-lintel": {
    "source": "https://raw.githubusercontent.com/graeter-group/kimmdy-hat/refs/heads/main/src/kimmdy_hat/kimmdy-yaml-schema.json",
    "sourceSha256": "fb5de57e480d0ef46d303d650cece369d28ce8081f0eed4cfc7624bcd0c47e00"
  },
  "type": "object",
  "properties": {
    "arrhenius_equation": {
      "title": "arrhenius_equation",
      "type": "object",
      "description": "For setting values in the arrhenius equation",
      "properties": {
        "frequency_factor": {
          "type": "float",
          "description": "Frequency factor",
          "pytype": "float",
          "minimum": 0,
          "default": 0.288
        },
        "temperature": {
          "type": "float",
          "description": "Temperature",
          "pytype": "float",
          "minimum": 0,
          "default": 300
        }
      },
      "required": [
        "frequency_factor",
        "temperature"
      ],
      "additionalProperties": false
    },
    "h_cutoff": {
      "type": "float",
      "description": "Cutoff for H atom",
      "pytype": "float",
      "default": 3
    },
    "cap": {
      "type": "boolean",
      "description": "If true, cap structures for prediction. Default False.",
      "pytype": "bool",
      "default": false
    },
    "model": {
      "type": "string",
      "description": "Model name, optional. If not defined, will choose based on grappa usage in KIMMDY.",
      "pytype": "str",
      "enum": [
        "grappa",
        "classic"
      ],
      "default": null
    },
    "ensemble_size": {
      "type": "integer",
      "description": "Number of models to use, defaults to all, optional",
      "pytype": "int",
      "default": null
    },
    "prediction_scheme": {
      "type": "string",
      "description": "How to predict the reaction barrier. Current options: `efficient`, `all_models` and `parallel`. `parallel` combines the underlying models into one. `efficient` first predicts the barriers with one model, and if a barrier is sufficiently low, recalculates it with the complete ensemble. In the `all_models` scheme, all reactions are evaluated using all models one after the other. Default: `parallel`",
      "pytype": "str",
      "enum": [
        "all_models",
        "efficient",
        "parallel"
      ],
      "default": "parallel"
    },
    "polling_rate": {
      "type": "integer",
      "description": "Polling rate, defaults to 10",
      "pytype": "int",
      "default": 10
    },
    "n_unique": {
      "type": "integer",
      "description": "Only consider the n frames per reaction with the smallest translation distances. Set to 0 to consider all, defaults to 100",
      "pytype": "int",
      "default": 100
    },
    "trajectory_format": {
      "type": "string",
      "description": "Use either trr or xtc trajectory. Assumes no solvent atoms in xtc', defaults to xtc",
      "pytype": "str",
      "enum": [
        "trr",
        "xtc"
      ],
      "default": "xtc"
    },
    "radicals": {
      "type": "integer",
      "description": "Space-separated string of radical atom ids, can be empty, usually supplyed through kimmdy, optional",
      "pytype": "str",
      "default": null
    },
    "change_coords": {
      "type": "string",
      "description": "How to change coordinates. H can be placed at the new position, or a (lambda)-dynamics simulation can be performed. For lambda-dynamics, set up the coordinate changer with slow_growth=True. Default: place",
      "pytype": "str",
      "enum": [
        "place",
        "lambda"
      ],
      "default": "place"
    },
    "kmc": {
      "description": "KMC algorithm for this reaction. Default: extrande_mod",
      "type": "string",
      "pytype": "str",
      "enum": [
        "rfkmc",
        "frm",
        "extrande",
        "extrande_mod"
      ],
      "default": "extrande_mod"
    },
    "keep_structures": {
      "description": "For each reaction a structure is generated. If true, those are kept on disk, otherwise they are only kept in case of a failure. Default: False",
      "type": "boolean",
      "pytype": "bool",
      "default": false
    }
  },
  "required": [
    "frequency_factor"
  ],
  "additionalProperties": false
}