Releases: OpenFreeEnergy/gufe
Releases · OpenFreeEnergy/gufe
v1.0.0 - First stable release
What's Changed
- Readonly settings by @richardjgowers in #169
- Remove settings remove_com from OpenMMSystemGeneratorFFSettings (added to openfe IntegratorSettings) by @hannahbaumann in #275
- Api docs by @richardjgowers in #277
- Move settings from SystemSettings to ForcefieldSettings by @hannahbaumann in #276
- Test latest openff-toolkit with gufe
main
by @mikemhenry in #281 - fixes issue #263 by @richardjgowers in #283
- Bump CodeCov action by @mattwthompson in #285
- Issue 170 lam validators by @richardjgowers in #287
- Doc push by @richardjgowers in #289
- Add rever for changelog by @richardjgowers in #290
- Add UUID JSON codec by @hmacdope in #294
- Dep warnings for dict mapping by @richardjgowers in #296
- Update default off version to 2.1.1 by @IAlibay in #304
- Adding CA ions to parsing list - proteincomponent.py by @RiesBen in #265
New Contributors
- @hannahbaumann made their first contribution in #275
- @mattwthompson made their first contribution in #285
- @hmacdope made their first contribution in #294
Full Changelog: v0.10.0...v1.0.0
v1.0.0rc0
What's Changed
- Readonly settings by @richardjgowers in #169
- Remove settings remove_com from OpenMMSystemGeneratorFFSettings (added to openfe IntegratorSettings) by @hannahbaumann in #275
- Api docs by @richardjgowers in #277
- Move settings from SystemSettings to ForcefieldSettings by @hannahbaumann in #276
- Test latest openff-toolkit with gufe
main
by @mikemhenry in #281 - fixes issue #263 by @richardjgowers in #283
- Bump CodeCov action by @mattwthompson in #285
- Issue 170 lam validators by @richardjgowers in #287
- Doc push by @richardjgowers in #289
New Contributors
- @hannahbaumann made their first contribution in #275
- @mattwthompson made their first contribution in #285
Full Changelog: v0.10.0...v1.0.0rc0
v0.10.0 - Gearing up for v1.0
What's Changed
- Versioning and migration for
GufeTokenizable
s by @dwhswenson in #227 - adding mol name labels from ofe-name to mapping vis by @RiesBen in #241
- Don't run conda_cron on PRs by @dwhswenson in #256
- External resource updates by @dwhswenson in #257
- Support
name
inSmallMoleculeComponent.copy_with_replacements
by @dwhswenson in #273 - makes AtomMappers subclass from GufeTokenizable by @richardjgowers in #266
- change signature of Protocol.create to have a list of ComponentMappings by @richardjgowers in #260
Full Changelog: 0.9.5...v0.10.0
v0.9.5 - Serialization hotfix
What's Changed
- Fix quantity array codec by @richardjgowers in #236
- Switch to OFE theme by @Yoshanuikabundi in #242
- Clarify "DAG dependency order" in docstrings by @Yoshanuikabundi in #244
- Add NPY dtype codec by @IAlibay in #228
Full Changelog: v0.9.4...0.9.5
v0.9.4 - Pydantic v2 support
What's Changed
- support pydantic v1 and v2 by @mikemhenry in #225
- Always raise, don't swallow exception, if exception is
KeyboardInterrupt
inProtocolUnit.execute
by @dotsdl in #215 - test pydantic v2 by @mikemhenry in #226
- Fixes ProtocolResult.from_dict by @richardjgowers in #230
- ci: update micromamba action by @richardjgowers in #231
- Fix conda-cron by @IAlibay in #232
Full Changelog: v0.9.3...v0.9.4
v0.9.3 - Docs galore
What's Changed
- Transformation docstrings fixes by @Yoshanuikabundi in #210
- Pin autodoc_pydantic by @IAlibay in #213
- FEAT: add LigandNetwork.is_connected() method by @richardjgowers in #214
- Prevent
_GufeTozenizableMeta.__call__
from overwriting signature of__init__
by @Yoshanuikabundi in #216 - Issue 217 ligand network no edges by @richardjgowers in #218
- LigandNetwork.to_*_alchemical_network by @dwhswenson in #204
- Add checks for partial charges by @IAlibay in #219
- Improve docstrings as needed for OpenFE by @Yoshanuikabundi in #220
- docs: fixup docs on enlarge graph by @richardjgowers in #224
New Contributors
- @Yoshanuikabundi made their first contribution in #210
Full Changelog: v0.9.2...v0.9.3
Hotfix - Nonstandard protein fix
What's Changed
- proteincomponent: tweak conversions to/from openmm/rdkit by @richardjgowers in #209
Full Changelog: v0.9.1...v0.9.2
v0.9.1 - Hotfix
Allows backwards compatibility of ProtocolUnitResults created before v0.9.0
What's Changed
- Docs: Overview of gufe by @dwhswenson in #200
- Pin openff-units, pint to avoid typing issues by @dwhswenson in #206
- Makes start_time, end_time optional args for ProtocolUnitResult by @dotsdl in #208
Full Changelog: v0.9.0...v0.9.1
v0.9.0
``
What's Changed
- Add LigandNetwork class by @richardjgowers in #195
- Fix packaging issues by @IAlibay in #198
- remove ProtocolResult.get_rate_of_convergence by @richardjgowers in #196
- joblib requirement fixed upstream by @IAlibay in #199
- Allow older rdkit versions, previously required 2022.9 by @richardjgowers in #202
- execute_DAG n_retries keyword by @richardjgowers in #203
Full Changelog: v0.8.0...v0.9.0
v0.8.0
Breaking change: use of pin for openff-model's FloatQuantity. This might affect Settings hashes
What's Changed
- updated off models pin to 0.0.5 by @richardjgowers in #191
- Issue 168 basic telemetry by @richardjgowers in #193
- fixup execute_DAG docs to not raise warnings by @richardjgowers in #194
Full Changelog: v0.7.3...v0.8.0