CHANGELOG

v0.7.2

Added:

  • Added Strategist service to included docker-compose deployment

  • ComputeServiceID now includes new_from_name method for UUID generation

Changed:

  • Disabled UNRECOGNIZED warnings handling by neo4j driver, which appear often in normal operation due to the form of our Cypher queries

  • ComputeManagerID now allows underscores (_), periods (.), and colons (:)

  • Now using traefik v2.11 in docker-compose deployment

Fixed:

  • Protocol names now validated upon Task claiming

  • Compute managers now respect Protocol filtering from compute service settings

v0.7.1

Added:

  • Added commandline-level override of compute service name (#450)

  • Added Scopes validation for ComputeServiceSettings

Changed:

  • Enabled parallel execution of test suite

Fixed:

  • Fixed startup issue in StrategistService

v0.7.0

Added:

  • Compute services that regularly fail will be denied when they request to claim Task``s * This behavior is controlled through the ``ALCHEMISCALE_COMPUTE_API_FORGIVE_TIME_SECONDS and the ALCHEMISCALE_COMPUTE_API_MAX_FAILURES ComputeAPISettings attributes. The former determines how long it takes for a failure to be considered forgiven while the latter dictates the number of allowed failures before a denial occurs.

  • Support for horizontal autoscaling in alchemiscale through the new compute manager implementation * Compute API endpoints for managing compute managers * ComputeManager base class to facilitate platform specific manager implementation

  • Optimizations for submitting AlchemicalNetwork objects to the Neo4j database

  • Optimizations for retrieving GufeTokenizable objects from the Neo4j database

  • Added StrategistService as a deployable service for automating the performance of user-submitted Strategys

  • Added Strategy submission and handling to AlchemiscaleClient

Changed:

  • Updated AlchemiscaleClient.get_transformation_chemicalsystems method: * Now returns the ScopedKeys of a given Transformation ordered by the states they represent; the first ScopedKey corresponds to the ChemicalSystem for stateA and the second ScopedKey corresponds to the ChemicalSystem for stateB. * If provided with a NonTransformation ScopedKey, the method returns a list containing only the single key representing the system.

  • User Guide now broken up into sub-pages to accommodate length and expansion of user-facing features

Removed:

  • Removed module for strategies in alchemiscale