QC Ware Workflows API
The Workflows API from QC Ware — 5 operation(s) for workflows.
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OpenAPI Specification
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