openfreeenergy/alchemiscale issues and pull requests

Issue - State: open - Opened by dotsdl 5 months ago - 1 comment
Labels: component-user-api, component-compute-api, component-compute-service, component-objectstore, component-compute-client, component-user-client, component-statestore

#294 - Make `AlchemiscaleClient.get_transformation_chemicalsystems` return a `tuple`, ordered by `(<state>)`

Issue - State: open - Opened by dotsdl 5 months ago
Labels: component-compute-client, component-statestore

#293 - Add `AlchemiscaleClient` methods `set_tasks` and `set_transformations_tasks`

Issue - State: open - Opened by dotsdl 5 months ago - 1 comment
Labels: component-user-api, component-user-client, component-statestore

#292 - Update `alchemiscale` test suite to use `neo4j` 5.23

Issue - State: closed - Opened by dotsdl 6 months ago - 2 comments

#291 - Deprecation warnings from `neo4j`: "The query used a deprecated function: `id`"

Issue - State: closed - Opened by dotsdl 6 months ago

#290 - Add `metadata` kwarg to `AlchemiscaleClient.create_network`

Issue - State: open - Opened by dotsdl 6 months ago
Labels: component-user-api, component-objectstore, component-user-client, component-statestore

#289 - Set default `claim_limit` back to 1

Pull Request - State: closed - Opened by dotsdl 6 months ago

#288 - Switch pip installs to conda packages where possible, add restart policies to docker-compose containers

Pull Request - State: closed - Opened by dotsdl 6 months ago - 1 comment

#286 - Restart policy: resolve restarts

Pull Request - State: closed - Opened by ianmkenney 6 months ago - 1 comment

#285 - Create `alchemiscale.org` Hugo site as project hub

Issue - State: closed - Opened by dotsdl 6 months ago - 1 comment

#284 - Initial design proposal for `Strategy`s

Issue - State: closed - Opened by dotsdl 6 months ago - 1 comment

#283 - release 0.5.0 prep

Pull Request - State: closed - Opened by dotsdl 6 months ago - 5 comments

#282 - Remove `scopes` validation from `alchemiscale compute synchronous` CLI endpoint; enforce as validator in `ComputeServiceSettings`

Issue - State: open - Opened by dotsdl 6 months ago
Labels: component-compute-service, component-cli, component-models

#281 - Use Pydantic v1 from v2 backdoor

Pull Request - State: open - Opened by mattwthompson 7 months ago - 4 comments

#280 - Implement task restart policies

Pull Request - State: open - Opened by ianmkenney 7 months ago - 2 comments

#279 - Test TaskHub Task claiming by Protocol

Pull Request - State: closed - Opened by ianmkenney 7 months ago - 1 comment

#278 - Increment compute env to use cudatoolkit 11.8

Pull Request - State: closed - Opened by dotsdl 7 months ago - 1 comment

#277 - Add user-settable server-side `Task` restart policy, per-`AlchemicalNetwork`

Issue - State: open - Opened by dotsdl 8 months ago - 4 comments
Labels: user-story, component-user-api, component-user-client, component-statestore, priority-high

#276 - Fix for create_network in interface API, properly deserializing AlchemicalNetwork

Pull Request - State: closed - Opened by ianmkenney 8 months ago - 2 comments

#275 - Fix regular expression matching in `query_networks`

Pull Request - State: closed - Opened by ianmkenney 9 months ago - 1 comment

#274 - Add espaloma_charge and nagl

Pull Request - State: open - Opened by mikemhenry 9 months ago - 1 comment

#273 - `Neo4jStore.query_networks` doesn't yield `AlchemicalNetwork`s with `name = None`

Issue - State: closed - Opened by dotsdl 9 months ago
Labels: component-statestore

#272 - Update operations manual to address changes in Neo4j database management

Pull Request - State: closed - Opened by ianmkenney 9 months ago - 1 comment

#271 - Use `diskcache` for caching `ProtocolDAGResult`s in the Alchemiscale client

Pull Request - State: open - Opened by ianmkenney 9 months ago - 1 comment

#270 - Added support for `NonTransformation`s

Pull Request - State: closed - Opened by ianmkenney 10 months ago

#269 - More HTTPExceptions in the interface API endpoints

Pull Request - State: closed - Opened by ianmkenney 10 months ago

#268 - Cinnabar analysis is outdated in the tutorial demo

Issue - State: closed - Opened by mariacm12 10 months ago - 2 comments

#267 - `alchemiscale-client` conda package for v0.4.0 reports `0.0.0` in `alchemiscale.version`

Issue - State: open - Opened by dotsdl 10 months ago - 2 comments

#266 - Decrease Docker image size

Issue - State: open - Opened by dotsdl 10 months ago
Labels: deployment

#264 - Release 0.4.0 testing

Pull Request - State: closed - Opened by dotsdl 10 months ago - 1 comment

#259 - Use query parameters wherever possible in `Neo4jStore` instead of f-string substitutions

Issue - State: closed - Opened by dotsdl 11 months ago - 4 comments
Labels: component-statestore, performance

#258 - Add server-side memory of `ComputeServiceRegistrations` that consistently fail jobs?

Issue - State: open - Opened by dotsdl 11 months ago
Labels: component-compute-api, component-compute-service, component-compute-client

#254 - Test new openfe & gufe rc

Pull Request - State: closed - Opened by mikemhenry 11 months ago - 13 comments

#252 - Drop Python 3.9, add Python 3.11 to CI testing

Pull Request - State: closed - Opened by dotsdl 11 months ago - 7 comments

#246 - Add `AlchemiscaleClient` method for producing archival-quality extracts of `AlchemicalNetwork`s and their existing results

Issue - State: open - Opened by dotsdl 12 months ago - 1 comment
Labels: enhancement, user-story, component-user-api, component-objectstore, component-user-client, component-statestore

#245 - Drop `perses` from all deployment environments; switch to `feflow`

Issue - State: closed - Opened by dotsdl 12 months ago - 1 comment

#239 - Query 'active' networks without having to check every network in org

Issue - State: closed - Opened by JenkeScheen 12 months ago - 6 comments
Labels: user-story

#228 - `AlchemicalNetwork` retrieval is slow for large networks

Issue - State: open - Opened by dotsdl about 1 year ago

#221 - Add `AlchemiscaleClient.copy_network`, `.merge_networks`, and `.merge_scopes` methods

Issue - State: open - Opened by dotsdl about 1 year ago
Labels: component-user-api, component-user-client, component-statestore

#220 - Add use of zstd compression on compute services for pushing to API service, storing at-rest, and fast decompression on retreival via clients

Issue - State: open - Opened by dotsdl about 1 year ago - 2 comments
Labels: component-user-api, component-compute-api, component-compute-service, component-objectstore, component-compute-client, component-user-client, performance, priority-high

#218 - Changes needed to support execution via `alchemiscale-fah`

Pull Request - State: closed - Opened by dotsdl about 1 year ago - 3 comments

#195 - Set `Task` to `error` upon failure to `create` a `ProtocolDAG` from a `Transformation`; add `reason` field and populate it

Issue - State: open - Opened by dotsdl over 1 year ago
Labels: component-user-api, component-compute-api, component-compute-service, component-compute-client, component-user-client, component-statestore

#106 - Add `TaskProvenance` node with relationship to both a `ProtocolDAGResultRef` and its associated `Task` upon `error` or `complete`

Issue - State: open - Opened by dotsdl almost 2 years ago - 1 comment

GitHub / openfreeenergy/alchemiscale issues and pull requests