openapi: 3.2.0
info:
  title: Promethium REST Workflows API
  version: 0.1.0
servers:
- url: https://api.promethium.qcware.com
tags:
- name: Workflows
paths:
  /v0/workflows:
    get:
      tags:
      - Workflows
      summary: List Workflows
      description: Gets a list of workflows that match the query filters in the given order
      operationId: list_workflows
      parameters:
      - description: The type of workflow; can be one of ['TorsionScan', 'ConformerSearch', 'SinglePointCalculation', 'GeometryOptimization', 'InteractionEnergyCalculation', 'ReactionPathOptimization', 'TransitionStateOptimization', 'TransitionStateOptimizationFromEndpoints']
        required: true
        schema:
          allOf:
          - $ref: '#/components/schemas/UnifiedWorkflowKind'
          description: The type of workflow; can be one of ['TorsionScan', 'ConformerSearch', 'SinglePointCalculation', 'GeometryOptimization', 'InteractionEnergyCalculation', 'ReactionPathOptimization', 'TransitionStateOptimization', 'TransitionStateOptimizationFromEndpoints']
        name: kind
        in: query
      - required: false
        schema:
          title: Search
          type: string
        name: search
        in: query
      - required: false
        schema:
          title: User Id
          type: string
        name: user_id
        in: query
      - description: The status of the workflow; can be one of ['SUBMITTED', 'PENDING', 'RUNNABLE', 'STARTING', 'SUCCEEDED', 'CANCELED', 'COMPLETED', 'FAILED', 'RUNNING', 'TERMINATED', 'TIMED_OUT']
        required: false
        schema:
          allOf:
          - $ref: '#/components/schemas/UnifiedWorkflowStatus'
          description: The status of the workflow; can be one of ['SUBMITTED', 'PENDING', 'RUNNABLE', 'STARTING', 'SUCCEEDED', 'CANCELED', 'COMPLETED', 'FAILED', 'RUNNING', 'TERMINATED', 'TIMED_OUT']
        name: status
        in: query
      - required: false
        schema:
          title: Started Before
          type: string
          format: date-time
        name: started_before
        in: query
      - required: false
        schema:
          title: Started After
          type: string
          format: date-time
        name: started_after
        in: query
      - required: false
        schema:
          title: Stopped Before
          type: string
          format: date-time
        name: stopped_before
        in: query
      - required: false
        schema:
          title: Stopped After
          type: string
          format: date-time
        name: stopped_after
        in: query
      - description: The workflow field to order by. Can be one of ['id', 'name', 'kind', 'created_at', 'last_updated_at', 'started_at', 'stopped_at', 'status', 'status_reason']. The default is started_at.
        required: false
        schema:
          allOf:
          - $ref: '#/components/schemas/WorkflowOrderField'
          description: The workflow field to order by. Can be one of ['id', 'name', 'kind', 'created_at', 'last_updated_at', 'started_at', 'stopped_at', 'status', 'status_reason']. The default is started_at.
          default: started_at
        name: order_by
        in: query
      - description: Can be one of asc and desc.
        required: false
        schema:
          allOf:
          - $ref: '#/components/schemas/OrderDir'
          description: Can be one of asc and desc.
          default: desc
        name: order_dir
        in: query
      - required: false
        schema:
          title: Page
          minimum: 1.0
          type: integer
          default: 1
        name: page
        in: query
      - required: false
        schema:
          title: Size
          maximum: 1000.0
          minimum: 1.0
          type: integer
          default: 100
        name: size
        in: query
      - description: Authorization token for the request.
        required: true
        schema:
          title: X-API-KEY
          pattern: ^[a-zA-Z0-9\-_]{2,256}$
          type: string
          description: Authorization token for the request.
        name: X-API-KEY
        in: header
      responses:
        '200':
          description: Successful Response
          content:
            application/json:
              schema:
                $ref: '#/components/schemas/Page_Workflow_'
        '422':
          description: Validation Error
          content:
            application/json:
              schema:
                $ref: '#/components/schemas/HTTPValidationError'
    post:
      tags:
      - Workflows
      summary: Create Workflow
      description: Create a new workflow
      operationId: create_workflow
      parameters:
      - description: Authorization token for the request.
        required: true
        schema:
          title: X-API-KEY
          pattern: ^[a-zA-Z0-9\-_]{2,256}$
          type: string
          description: Authorization token for the request.
        name: X-API-KEY
        in: header
      requestBody:
        content:
          application/json:
            schema:
              $ref: '#/components/schemas/CreateWorkflowRequest'
        required: true
      responses:
        '201':
          description: Successful Response
          content:
            application/json:
              schema:
                $ref: '#/components/schemas/Workflow'
        '422':
          description: Validation Error
          content:
            application/json:
              schema:
                $ref: '#/components/schemas/HTTPValidationError'
  /v0/workflows/{workflow_id}:
    get:
      tags:
      - Workflows
      summary: Get Workflow
      description: Gets the workflow with the given id
      operationId: get_workflow
      parameters:
      - required: true
        schema:
          title: Workflow Id
          type: string
          format: uuid4
        name: workflow_id
        in: path
      - description: Authorization token for the request.
        required: true
        schema:
          title: X-API-KEY
          pattern: ^[a-zA-Z0-9\-_]{2,256}$
          type: string
          description: Authorization token for the request.
        name: X-API-KEY
        in: header
      responses:
        '200':
          description: Successful Response
          content:
            application/json:
              schema:
                $ref: '#/components/schemas/Workflow'
        '422':
          description: Validation Error
          content:
            application/json:
              schema:
                $ref: '#/components/schemas/HTTPValidationError'
  /v0/workflows/{workflow_id}/stop:
    post:
      tags:
      - Workflows
      summary: Stop Workflow
      description: Stops the workflow with the given id.
      operationId: stop_workflow
      parameters:
      - required: true
        schema:
          title: Workflow Id
          type: string
          format: uuid4
        name: workflow_id
        in: path
      - description: Authorization token for the request.
        required: true
        schema:
          title: X-API-KEY
          pattern: ^[a-zA-Z0-9\-_]{2,256}$
          type: string
          description: Authorization token for the request.
        name: X-API-KEY
        in: header
      responses:
        '204':
          description: Successful Response
        '422':
          description: Validation Error
          content:
            application/json:
              schema:
                $ref: '#/components/schemas/HTTPValidationError'
  /v0/workflows/{workflow_id}/results:
    get:
      tags:
      - Workflows
      summary: Get Workflow Results Numeric
      operationId: get_workflow_results_numeric
      parameters:
      - required: true
        schema:
          title: Workflow Id
          type: string
          format: uuid4
        name: workflow_id
        in: path
      - description: Authorization token for the request.
        required: true
        schema:
          title: X-API-KEY
          pattern: ^[a-zA-Z0-9\-_]{2,256}$
          type: string
          description: Authorization token for the request.
        name: X-API-KEY
        in: header
      responses:
        '200':
          description: Successful Response
          content:
            application/json:
              schema:
                $ref: '#/components/schemas/WorkflowNumericResults'
        '422':
          description: Validation Error
          content:
            application/json:
              schema:
                $ref: '#/components/schemas/HTTPValidationError'
  /v0/workflows/{workflow_id}/results/download:
    get:
      tags:
      - Workflows
      summary: Download Results
      description: Redirects to an ephemeral, secured download URL with a zip file containing the workflow results.
      operationId: download_results
      parameters:
      - required: true
        schema:
          title: Workflow Id
          type: string
          format: uuid4
        name: workflow_id
        in: path
      - description: Authorization token for the request.
        required: true
        schema:
          title: X-API-KEY
          pattern: ^[a-zA-Z0-9\-_]{2,256}$
          type: string
          description: Authorization token for the request.
        name: X-API-KEY
        in: header
      responses:
        '302':
          description: Successful Response
          content:
            application/json:
              schema: {}
        '422':
          description: Validation Error
          content:
            application/json:
              schema:
                $ref: '#/components/schemas/HTTPValidationError'
components:
  schemas:
    ValidationError:
      title: ValidationError
      required:
      - loc
      - msg
      - type
      type: object
      properties:
        loc:
          title: Location
          type: array
          items:
            anyOf:
            - type: string
            - type: integer
        msg:
          title: Message
          type: string
        type:
          title: Error Type
          type: string
    Workflow:
      title: Workflow
      required:
      - id
      - name
      - kind
      - created_at
      - last_updated_at
      - status
      - status_reason
      - resources
      type: object
      properties:
        version:
          title: Version
          enum:
          - v1
          type: string
          default: v1
        id:
          title: Id
          type: string
          description: The unique id of the workflow
          format: uuid4
        name:
          title: Name
          type: string
          description: The user-defined name of the workflow
        kind:
          allOf:
          - $ref: '#/components/schemas/UnifiedWorkflowKind'
          description: The type of workflow; can be one of ['TorsionScan', 'ConformerSearch', 'SinglePointCalculation', 'GeometryOptimization', 'InteractionEnergyCalculation', 'ReactionPathOptimization', 'TransitionStateOptimization', 'TransitionStateOptimizationFromEndpoints']
        created_at:
          title: Created At
          type: string
          description: The creation date of the workflow
          format: date-time
        last_updated_at:
          title: Last Updated At
          type: string
          description: The last update date of the workflow
          format: date-time
        started_at:
          title: Started At
          type: string
          description: The date when the workflow started
          format: date-time
        stopped_at:
          title: Stopped At
          type: string
          description: The date when the workflow stopped
          format: date-time
        status:
          allOf:
          - $ref: '#/components/schemas/UnifiedWorkflowStatus'
          description: The status of the workflow; can be one of ['SUBMITTED', 'PENDING', 'RUNNABLE', 'STARTING', 'SUCCEEDED', 'CANCELED', 'COMPLETED', 'FAILED', 'RUNNING', 'TERMINATED', 'TIMED_OUT']
        status_reason:
          title: Status Reason
          type: string
          description: Indicates what changed the workflow to the current state
        parameters:
          title: Parameters
          type: object
        resources:
          $ref: '#/components/schemas/ResourceRequest'
    OrderDir:
      title: OrderDir
      enum:
      - asc
      - desc
      type: string
      description: An enumeration.
    CreateWorkflowRequest:
      title: CreateWorkflowRequest
      required:
      - name
      - kind
      - parameters
      - resources
      type: object
      properties:
        version:
          title: Version
          enum:
          - v1
          type: string
          default: v1
        name:
          title: Name
          type: string
          description: The user-defined name of the workflow
        kind:
          allOf:
          - $ref: '#/components/schemas/UnifiedWorkflowKind'
          description: The type of workflow; can be one of ['TorsionScan', 'ConformerSearch', 'SinglePointCalculation', 'GeometryOptimization', 'InteractionEnergyCalculation', 'ReactionPathOptimization', 'TransitionStateOptimization', 'TransitionStateOptimizationFromEndpoints']
        parameters:
          title: Parameters
          type: object
        resources:
          $ref: '#/components/schemas/ResourceRequest'
    WorkflowOrderField:
      title: WorkflowOrderField
      enum:
      - id
      - name
      - kind
      - created_at
      - last_updated_at
      - started_at
      - stopped_at
      - status
      - status_reason
      type: string
      description: An enumeration.
    ResourceRequest:
      title: ResourceRequest
      required:
      - gpu_type
      type: object
      properties:
        gpu_type:
          allOf:
          - $ref: '#/components/schemas/GpuType'
          description: The class of GPU used to run the workflow; can be one of ['a100', 'v100']
        gpu_count:
          title: Gpu Count
          type: integer
          description: The number of GPU units used to run the workflow
          default: 1
    UnifiedWorkflowKind:
      title: UnifiedWorkflowKind
      enum:
      - TorsionScan
      - ConformerSearch
      - SinglePointCalculation
      - GeometryOptimization
      - InteractionEnergyCalculation
      - ReactionPathOptimization
      - TransitionStateOptimization
      - TransitionStateOptimizationFromEndpoints
      type: string
      description: An enumeration.
    UnifiedWorkflowStatus:
      title: UnifiedWorkflowStatus
      enum:
      - SUBMITTED
      - PENDING
      - RUNNABLE
      - STARTING
      - SUCCEEDED
      - CANCELED
      - COMPLETED
      - FAILED
      - RUNNING
      - TERMINATED
      - TIMED_OUT
      type: string
      description: Combination of job and workflow statuses that can be exposed to users.
    HTTPValidationError:
      title: HTTPValidationError
      type: object
      properties:
        detail:
          title: Detail
          type: array
          items:
            $ref: '#/components/schemas/ValidationError'
    WorkflowNumericResults:
      title: WorkflowNumericResults
      required:
      - id
      - kind
      - api_version
      - results
      type: object
      properties:
        id:
          title: Id
          type: string
          format: uuid4
        kind:
          title: Kind
          type: string
        api_version:
          title: Api Version
          type: string
        results:
          title: Results
          type: object
    GpuType:
      title: GpuType
      enum:
      - a100
      - v100
      type: string
      description: The classes of computing units supported in Promethium
    Page_Workflow_:
      title: Page[Workflow]
      required:
      - items
      - total
      - page
      - size
      type: object
      properties:
        items:
          title: Items
          type: array
          items:
            $ref: '#/components/schemas/Workflow'
        total:
          title: Total
          minimum: 0.0
          type: integer
        page:
          title: Page
          minimum: 1.0
          type: integer
        size:
          title: Size
          minimum: 1.0
          type: integer