OpenFreeEnergy gufe issues

OpenFreeEnergy / gufe

grand unified free energy by OpenFE

https://gufe.readthedocs.io

MIT License

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issues

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Squash PRs into main

#417 mikemhenry opened 17 hours ago
0
[CI] CONDA CRON FAILURE macos-14 python 3.10

#416 github-actions[bot] closed 17 hours ago
0
[CI] CONDA CRON FAILURE ubuntu-latest python 3.11

#415 github-actions[bot] closed 17 hours ago
0
[CI] CONDA CRON FAILURE ubuntu-latest python 3.12

#414 github-actions[bot] closed 17 hours ago
0
[CI] CONDA CRON FAILURE ubuntu-latest python 3.10

#413 github-actions[bot] closed 17 hours ago
0
Add `Protocol.validate` method that takes same inputs as `create`; add a passthrough in `Transformation`

#412 dotsdl opened 1 day ago
0
Add explicit mechanism for `Protocol` logging, usable by `Protocol` authors to ensure their logs get captured by a running executor

#411 dotsdl opened 1 day ago
0
PDBFile vendor no longer matches behaviour of OpenMM 8.2

#410 IAlibay opened 2 days ago
0
383 get connected subgraphs in an alchemicalnetwork

#409 atravitz closed 23 hours ago
2
Save atom hybridization

#408 jthorton opened 6 days ago
0
SmallMoleculeComponent round trip does not save atom hybridization

#407 jthorton opened 6 days ago
2
test openmm 8.2

#406 mikemhenry opened 6 days ago
0
Enforce Protocol settings at instantiation

#405 ianmkenney opened 1 week ago
0
[CI] CONDA CRON FAILURE macos-14 python 3.12

#404 github-actions[bot] closed 5 days ago
1
[CI] CONDA CRON FAILURE macos-13 python 3.10

#403 github-actions[bot] closed 1 week ago
0
[CI] CONDA CRON FAILURE macos-14 python 3.11

#402 github-actions[bot] closed 5 days ago
0
[CI] CONDA CRON FAILURE macos-13 python 3.12

#401 github-actions[bot] closed 1 week ago
0
[CI] CONDA CRON FAILURE macos-13 python 3.11

#400 github-actions[bot] closed 1 week ago
0
[CI] CONDA CRON FAILURE macos-14 python 3.10

#399 github-actions[bot] closed 5 days ago
0
Fixing the conda cron

#398 IAlibay closed 5 days ago
13
Pull components we rely on from `openff-models` into `gufe`

#397 dotsdl opened 1 week ago
1
[CI] CONDA CRON FAILURE macos-12 python 3.10

#396 github-actions[bot] closed 5 days ago
0
[CI] CONDA CRON FAILURE macos-12 python 3.11

#395 github-actions[bot] closed 5 days ago
0
[CI] CONDA CRON FAILURE macos-12 python 3.9

#394 github-actions[bot] closed 2 days ago
1
[CI] CONDA CRON FAILURE ubuntu-latest python 3.9

#393 github-actions[bot] closed 2 days ago
1
Add special `Exception` subclass that won't be caught by `ProtocolUnit.execute`

#392 dotsdl opened 1 week ago
0
support querying just unconnected nodes from a LigandNetwork

#391 atravitz opened 1 week ago
0
adding to LigandNetwork docstring

#390 atravitz closed 1 week ago
1
Release : v1.1.0

#389 dotsdl closed 1 week ago
1
Add `Protocol` class attribute `supports_extensions`, which subclasses must set to indicate whether or not they support `extends` on `Protocol.create`

#388 dotsdl opened 1 week ago
0
`ProtocolDAG.protocol_units` no longer returns a name sorted list of units.

#387 IAlibay closed 1 week ago
3
Backfill the news items for v1.1.0

#386 IAlibay closed 1 week ago
2
Have custom errors specific for protocols

#385 ijpulidos opened 2 weeks ago
1
Add pre-commit.ci

#384 mikemhenry opened 2 weeks ago
6
Get connected subgraphs in an `AlchemicalNetwork`

#383 jthorton closed 23 hours ago
1
Backfill news entries for 1.1 gufe release.

#382 IAlibay closed 1 week ago
4
Add the `n_protocol_dag_results` property to `ProtocolResult`

#381 ianmkenney opened 2 weeks ago
7
Review current developer documentation state - @dotsdl

#380 dotsdl opened 3 weeks ago
0
Review current developer documentation state - @jthorton

#379 dotsdl opened 3 weeks ago
0
Review current developer documentation state - @atravitz

#378 dotsdl closed 2 weeks ago
0
Review current developer documentation state - @ianmkenney

#377 dotsdl opened 3 weeks ago
0
Release `gufe` 1.1

#376 dotsdl closed 1 week ago
1
Add deprecation warning to `Transformation.dump` and `Transformation.load`

#375 dotsdl opened 3 weeks ago
0
Removed all hardcoded gufe keys from GufeTokenizable tests in test suite

#374 dotsdl closed 2 weeks ago
2
Review the `Settings` class and its defaults

#373 IAlibay opened 3 weeks ago
0
Add support for `msgpack`-based serialization of `GufeTokenizable`s

#372 dotsdl opened 3 weeks ago
0
LigandNetwork unique molecule checks

#371 jthorton opened 3 weeks ago
2
test with interchange v0.4

#370 atravitz opened 3 weeks ago
0
Save edge annotations in `LigandNetwork.to_graphml`

#369 jthorton closed 2 weeks ago
1
JSON serialization on `GufeTokenizable`

#368 jthorton closed 2 weeks ago
4