Parallel Tempering

qiotoolkit's parallel tempering implementation does not currently adjust the set of temperatures automatically to the model (upcoming feature). As of now, the set of temperatures needs to be specified as an input parameter.

For this you can either use an explicit array or a schedule generator.
Alternatively, you may specify the set of inverse temperatures via all_betas.

Example

{
  "target": "parallel-tempering.qiotoolkit",
  "version": "1.0",
  "input_params": {
    "seed": 42,
    "temperatures": {
      "type": "geometric",
      "initial_value": 3.0,
      "final_value": 0.2,
      "count": 32
    }
  },
  "input_data_uri": "..."
}

This example uses a generator to create a geometric series of temperatures ranging from 3.0 to 0.2 with 32 steps. This means that the simulation will use 32 replicas spaced such that

a_i = c*a_{i+1}

with a constant c selected to match the initial and final value requested.

param	required/default	description
`seed`	default: time-based
`temperatures`	required	How the temperature should be changed over time.
`all_betas`	required	How the inverse temperature should be changed over time.

{
  "$id": "solver/paralleltempering.qiotoolkit.schema",
  "$schema": "http://json-schema.org/draft-07/schema#",
  "title": "Parallel Tempering with qiotoolkit",
  "type": "object",
  "properties": {
    "target": {
      "type": "string",
      "const": "paralleltempering.qiotoolkit"
    },
    "input_params": {
      "type": "object",
      "oneOf": [
        { "required": ["temperatures"] },
        { "required": ["all_betas"] }
      ],
      "properties": {
        "temperatures": {
          "type": "object",
          "$ref": "schedule.schema#",
          "description": "How the temperature should be changed over time."
        },
        "all_betas": {
          "type": "object",
          "$ref": "schedule.schema#",
          "description": "How the inverse temperature should be changed over time."
        }
      }
    }
  }
}