Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / OpenFreeEnergy/gufe issues and pull requests

#326 - Improve partial charge check

Pull Request - State: closed - Opened by jthorton 22 days ago - 2 comments

#325 - Improve gufe partial charge checks

Issue - State: closed - Opened by IAlibay 24 days ago

#323 - Define `AlchemicalArchive` object for use as archival artifact

Issue - State: open - Opened by dotsdl 28 days ago
Labels: enhancement

#320 - adds LigandNetwork.remove_edges

Pull Request - State: open - Opened by richardjgowers about 2 months ago - 2 comments

#319 - [CI] CONDA CRON FAILURE macos-12 python 3.10

Issue - State: open - Opened by github-actions[bot] about 2 months ago

#318 - [CI] CONDA CRON FAILURE macos-12 python 3.9

Issue - State: open - Opened by github-actions[bot] about 2 months ago

#317 - [CI] CONDA CRON FAILURE macos-12 python 3.11

Issue - State: open - Opened by github-actions[bot] about 2 months ago

#316 - Add tests for PR #265

Issue - State: open - Opened by IAlibay 2 months ago

#315 - Proposed fix to dag ordering

Pull Request - State: open - Opened by LilDojd 2 months ago - 1 comment

#314 - ProtocolDAG._iterate_dag_order is unstable

Issue - State: open - Opened by LilDojd 2 months ago

#313 - Unpin macos runner

Issue - State: open - Opened by IAlibay 2 months ago

#312 - Pin CI to macos-12

Pull Request - State: closed - Opened by IAlibay 2 months ago - 1 comment

#311 - Make `Transformation` and `NonTransformation` subclass `TransformationBase`

Pull Request - State: open - Opened by dotsdl 2 months ago - 3 comments

#310 - [CI] CONDA CRON FAILURE macos python 3.9

Issue - State: open - Opened by github-actions[bot] 2 months ago

#309 - [CI] CONDA CRON FAILURE macos python 3.10

Issue - State: open - Opened by github-actions[bot] 2 months ago

#308 - [CI] CONDA CRON FAILURE macos python 3.11

Issue - State: open - Opened by github-actions[bot] 2 months ago - 2 comments

#307 - [WIP] Adding ligand network planner

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

#306 - Adding a generic atom mapping scorer

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

#305 - Docs are a bit hard to read on dark mode

Issue - State: open - Opened by mikemhenry 2 months ago - 1 comment

#304 - Update default off version to 2.1.1

Pull Request - State: closed - Opened by IAlibay 3 months ago - 2 comments

#303 - Bump up default openforcefield version to 2.1

Issue - State: closed - Opened by IAlibay 3 months ago

#301 - [CI] CONDA CRON FAILURE macos python 3.9

Issue - State: closed - Opened by github-actions[bot] 3 months ago - 1 comment

#300 - [CI] CONDA CRON FAILURE ubuntu python 3.9

Issue - State: closed - Opened by github-actions[bot] 3 months ago

#299 - ExplicitSolvationComponent

Issue - State: open - Opened by IAlibay 3 months ago

#298 - Inccorect connectivity with modified amino acids

Issue - State: closed - Opened by jthorton 3 months ago - 4 comments

#296 - Dep warnings for dict mapping

Pull Request - State: closed - Opened by richardjgowers 4 months ago - 3 comments

#295 - [docs] have gufe docs sit in the openfe namespace

Issue - State: open - Opened by IAlibay 4 months ago

#294 - Add UUID JSON codec

Pull Request - State: closed - Opened by hmacdope 4 months ago - 1 comment

#293 - UUID JSON codec?

Issue - State: closed - Opened by hmacdope 4 months ago - 1 comment

#292 - testing

Issue - State: closed - Opened by RiesBen 4 months ago

#291 - Add linting

Pull Request - State: open - Opened by mikemhenry 4 months ago - 1 comment

#290 - Add rever for changelog

Pull Request - State: closed - Opened by richardjgowers 4 months ago - 1 comment

#289 - Doc push

Pull Request - State: closed - Opened by richardjgowers 5 months ago - 2 comments

#288 - [CI] CONDA CRON FAILURE macos python 3.10

Issue - State: closed - Opened by github-actions[bot] 5 months ago

#287 - Issue 170 lam validators

Pull Request - State: closed - Opened by richardjgowers 5 months ago - 2 comments

#286 - Add KeyedChain GufeTokenizable representation

Pull Request - State: open - Opened by ianmkenney 5 months ago - 7 comments

#285 - Bump CodeCov action

Pull Request - State: closed - Opened by mattwthompson 5 months ago - 1 comment

#284 - Test against models Vec3/list patch

Pull Request - State: closed - Opened by mattwthompson 5 months ago - 2 comments

#283 - fixes issue #263

Pull Request - State: closed - Opened by richardjgowers 5 months ago - 1 comment

#282 - fixes issue #274

Pull Request - State: open - Opened by richardjgowers 5 months ago - 1 comment

#281 - Test latest openff-toolkit with gufe `main`

Pull Request - State: closed - Opened by mikemhenry 5 months ago - 2 comments

#280 - Conda-Forge package pins too aggressive

Issue - State: closed - Opened by mikemhenry 5 months ago - 7 comments

#279 - [WIP] Fix for migration of settings

Pull Request - State: closed - Opened by dwhswenson 5 months ago - 1 comment

#278 - improve 2d vis of mappings

Pull Request - State: closed - Opened by richardjgowers 5 months ago - 2 comments

#277 - Api docs

Pull Request - State: closed - Opened by richardjgowers 5 months ago - 2 comments

#276 - Move settings from SystemSettings to ForcefieldSettings

Pull Request - State: closed - Opened by hannahbaumann 5 months ago - 2 comments

#273 - Support `name` in `SmallMoleculeComponent.copy_with_replacements`

Pull Request - State: closed - Opened by dwhswenson 5 months ago - 2 comments

#271 - [CI] CONDA CRON FAILURE macos python 3.10

Issue - State: closed - Opened by github-actions[bot] 5 months ago

#270 - [CI] CONDA CRON FAILURE macos python 3.9

Issue - State: closed - Opened by github-actions[bot] 5 months ago

#269 - [CI] CONDA CRON FAILURE ubuntu python 3.10

Issue - State: closed - Opened by github-actions[bot] 5 months ago

#268 - [CI] CONDA CRON FAILURE ubuntu python 3.11

Issue - State: closed - Opened by github-actions[bot] 5 months ago

#267 - [CI] CONDA CRON FAILURE ubuntu python 3.9

Issue - State: closed - Opened by github-actions[bot] 5 months ago

#266 - makes AtomMappers subclass from GufeTokenizable

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

#265 - Adding CA ions to parsing list - proteincomponent.py

Pull Request - State: closed - Opened by RiesBen 6 months ago - 2 comments

#263 - Improve readability of the settings when printed out

Issue - State: closed - Opened by IAlibay 6 months ago - 3 comments

#262 - Update solventcomponent to encompass all composition properties

Pull Request - State: open - Opened by IAlibay 6 months ago - 3 comments

#260 - change signature of Protocol.create to have a list of ComponentMappings

Pull Request - State: closed - Opened by richardjgowers 6 months ago - 7 comments

#259 - [WIP] Serialization of StagingPaths

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

#258 - [WIP] Use `StorageManager` in `execute_DAG`

Pull Request - State: open - Opened by dwhswenson 7 months ago - 1 comment

#257 - External resource updates

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

#256 - Don't run conda_cron on PRs

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

#255 - Settings setting shortcut thing

Pull Request - State: closed - Opened by richardjgowers 7 months ago - 4 comments

#254 - setting settings shortcuts

Issue - State: closed - Opened by richardjgowers 7 months ago

#253 - Settings could take string inputs for unit Quantities

Issue - State: closed - Opened by richardjgowers 8 months ago - 1 comment
Labels: enhancement, question

#252 - InfraStructure: build Gufe Ligand Network Planner class

Issue - State: open - Opened by RiesBen 7 months ago
Labels: enhancement

#251 - Convenient way extract components from `ChemicalSystem`

Issue - State: open - Opened by ijpulidos 8 months ago - 3 comments

#250 - add ok() method to ProtocolResult

Issue - State: open - Opened by richardjgowers 8 months ago

#249 - Create python-publish.yml

Pull Request - State: closed - Opened by richardjgowers 8 months ago - 1 comment

#248 - unpin numpy in conda-forge feedstock?

Issue - State: closed - Opened by IAlibay 8 months ago - 5 comments

#247 - Automate the PyPi release of gufe?

Issue - State: open - Opened by IAlibay 8 months ago - 1 comment

#246 - Error when trying to read in phosphorylated threonine

Issue - State: closed - Opened by hannahbaumann 8 months ago - 3 comments

#245 - [Question] ProtocolUnit key stability

Issue - State: closed - Opened by LilDojd 8 months ago - 3 comments
Labels: question

#244 - Clarify "DAG dependency order" in docstrings

Pull Request - State: closed - Opened by Yoshanuikabundi 9 months ago - 2 comments

#243 - Obtaining ligand names from Transformations in failed Tasks

Issue - State: open - Opened by ijpulidos 9 months ago - 2 comments

#242 - Switch to OFE theme

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

#241 - adding mol name labels from ofe-name to mapping vis

Pull Request - State: closed - Opened by RiesBen 9 months ago - 3 comments
Labels: enhancement

#240 - Expand documentation on extends and extends_key for Protocol

Issue - State: closed - Opened by LilDojd 9 months ago - 2 comments
Labels: question

#239 - [CI] CONDA CRON FAILURE ubuntu python 3.9

Issue - State: closed - Opened by github-actions[bot] 9 months ago

#238 - [CI] CONDA CRON FAILURE ubuntu python 3.10

Issue - State: closed - Opened by github-actions[bot] 9 months ago

#237 - [WIP] Adding multiMapping plots

Pull Request - State: open - Opened by RiesBen 10 months ago
Labels: enhancement

#236 - Fix quantity array codec

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

#235 - need encoder for numpy masked array

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

#234 - [WIP DNM] Per-Unit Execution

Pull Request - State: open - Opened by dwhswenson 10 months ago - 1 comment

#233 - adding mol name to mapping figure?

Issue - State: closed - Opened by RiesBen 10 months ago - 3 comments
Labels: enhancement

#232 - Fix conda-cron

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

#231 - ci: update micromamba action

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

#230 - Fixes ProtocolResult.from_dict

Pull Request - State: closed - Opened by richardjgowers 10 months ago - 2 comments

#228 - Add NPY dtype codec

Pull Request - State: closed - Opened by IAlibay 10 months ago - 11 comments