Release 0.9.0 - improved compute efficiency for parallelizable `ProtocolDAG`s

List view

Implement AsynchronousComputeService with reactive scheduling

Status: Open.

#432 In OpenFreeEnergy/alchemiscale;

· dotsdl opened on Sep 16, 2025

Enable "tags" on specific Tasks

component-compute-service

component-statestore

Status: Open.

#79 In OpenFreeEnergy/alchemiscale;

· hmacdope opened on Jan 31, 2023

Simple lightweight CLI for experimenting with alchemiscale?

Status: Open.

#81 In OpenFreeEnergy/alchemiscale;

· jchodera opened on Feb 3, 2023

Add PeriodicsService for performing periodic database operations, such as expiring stale ComputeServiceRegistrations

Status: Open.

#109 In OpenFreeEnergy/alchemiscale;

· dotsdl opened on Mar 31, 2023

Create API-enforced, configurable upper bounds on number of 'waiting' Tasks on a Transformation, number of Tasks ACTIONed on a TaskHub

good first issueGood for newcomersGood for newcomers

Status: Open.

#134 In OpenFreeEnergy/alchemiscale;

· dotsdl opened on Apr 27, 2023

py2neo now EOL

Status: Open.

#144 In OpenFreeEnergy/alchemiscale;

· dotsdl opened on Jun 13, 2023

Expand testing section in developer docs

documentationImprovements or additions to documentationImprovements or additions to documentation

Status: Open.

#205 In OpenFreeEnergy/alchemiscale;

· ianmkenney opened on Dec 1, 2023

Add metadata kwarg to AlchemiscaleClient.create_network

component-objectstore

component-statestore

component-user-api

component-user-client

Status: Open.

#290 In OpenFreeEnergy/alchemiscale;

· dotsdl opened on Aug 16, 2024

Add an admin client/API for remote user management

Status: Open.

#447 In OpenFreeEnergy/alchemiscale;

· dotsdl opened on Oct 27, 2025

Find and use alternative to grolt for test suite

Status: Open.

#448 In OpenFreeEnergy/alchemiscale;

· dotsdl opened on Oct 27, 2025

Make data used in ComputeManager a dataclass

component-compute-manager

Status: Open.

#464 In OpenFreeEnergy/alchemiscale;

· dotsdl opened on Nov 21, 2025

Use claim_limit in ComputeServiceSettings in ComputeManager to determine how many services allowed to be created in call to create_compute_services

component-compute-manager

Status: Open.

#465 In OpenFreeEnergy/alchemiscale;

· dotsdl opened on Nov 21, 2025

Refactor Task system to retain ProtocolDAG, upload ProtocolUnitResults and ResultFiles as they complete

component-compute-api

component-compute-client

component-compute-service

component-objectstore

component-statestore

Status: Open.

#180 In OpenFreeEnergy/alchemiscale;

· dotsdl opened on Sep 19, 2023

Add periodic checks by compute services that their claimed Tasks are actioned by at least one active AlchemicalNetwork; halt execution and drop claim for those Tasks that are not

component-compute-api

component-compute-client

component-compute-service

Status: Open.

#301 In OpenFreeEnergy/alchemiscale;

· dotsdl opened on Sep 11, 2024

Make TaskHubs only eligible for Task claims from compute services if they are associated with an 'active' AlchemicalNetwork

component-compute-api

component-compute-client

component-statestore

Status: Open.

#261 In OpenFreeEnergy/alchemiscale;

· dotsdl opened on Mar 27, 2024

Scope weighting for compute service

Status: Open.

#241 In OpenFreeEnergy/alchemiscale;

· mikemhenry opened on Feb 14, 2024

Add validate kwarg to AlchemiscaleClient.create_network; use process pool if possible

component-user-client

good first issueGood for newcomersGood for newcomers

Status: Open.

#490 In OpenFreeEnergy/alchemiscale;

· dotsdl opened on Mar 17, 2026

Switch Neo4jStore to use AsyncGraphDatabase

component-compute-api

component-statestore

component-user-api

Status: Open.

#492 In OpenFreeEnergy/alchemiscale;

· dotsdl opened on Apr 2, 2026

Replace nest-asyncio with a dedicated background event loop

Status: Open (in progress).

OpenFreeEnergy/alchemiscalenumber 506

#506 In OpenFreeEnergy/alchemiscale;

· dotsdl opened on Jun 4, 2026

Weight selection of AlchemicalNetworks for Task claiming by Transformation count?

questionFurther information is requestedFurther information is requested

Status: Open.

#393 In OpenFreeEnergy/alchemiscale;

· dotsdl opened on Apr 1, 2025

Handle late ProtocolDAGResult uploads from compute services with lost registrations consistently

Status: Open.

#513 In OpenFreeEnergy/alchemiscale;

· dotsdl opened on Jul 9, 2026

Create RetainerService for enforcing data retention policy

component-objectstore

component-statestore

storage

Status: Open.

#515 In OpenFreeEnergy/alchemiscale;

· dotsdl opened on Jul 14, 2026