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Add CHANGELOG to rendered docs (#116)
* Add CHANGELOG to rendered docs * Add 0.3.8 entry
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| # Changelog | ||
| All notable changes to this project will be documented in this file. | ||
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| The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), | ||
| and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). | ||
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| <!-- | ||
| The rules for this file: | ||
| * entries are sorted newest-first. | ||
| * summarize sets of changes - don't reproduce every git log comment here. | ||
| * don't ever delete anything. | ||
| * keep the format consistent (79 char width, Y/M/D date format) and do not | ||
| use tabs but use spaces for formatting | ||
| * accompany each entry with github issue/PR number (Issue #xyz) | ||
| --> | ||
| ## v0.3.8 -- 2024-04-11 | ||
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| ### Authors | ||
| - @lilyminium | ||
| - @mattwthompson | ||
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| ### Added | ||
| - Helper methods for debugging (PR #111) | ||
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| ### Changed | ||
| - Moved from importlib_resources to plain importlib with 3.9+ | ||
| - Removed 3.9 compatibility for NAGL (PR #105) | ||
| - Removed pyarrow as a core dependency (PR #113) | ||
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| ## v0.3.7 -- 2024-04-05 | ||
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| ### Authors | ||
| - @lilyminium | ||
| - mattwthompson | ||
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| ### Fixed | ||
| - Refactored resonance enumeration to avoid generating whole | ||
| molecules with itertools.product where possible (PR #102, Issue #101) | ||
| - Refactored NXMolGraph.in_edges to use np.where to speed code up (PR #102, Issue #101) | ||
| - Removed Binder tooling (PR #99) | ||
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| ## v0.3.6 -- 2024-03-22 | ||
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| ### Authors | ||
| - @lilyminium | ||
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| ### Fixed | ||
| - Fixed typing of conformer generation from RDKit (PR #97) | ||
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| ## v0.3.5 -- 2024-03-21 | ||
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| ### Authors | ||
| <!-- GitHub usernames of contributors to this release --> | ||
| - @Yoshanuikabundi | ||
| - @lilyminium | ||
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| ### Fixed | ||
| - Fixes to docs and examples (Issue #92, PR #73) | ||
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| ## v0.3.4 -- 2024-02-15 | ||
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| ### Authors | ||
| <!-- GitHub usernames of contributors to this release --> | ||
| - @lilyminium | ||
| - @mattwthompson | ||
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| ### Fixed | ||
| <!-- Bug fixes --> | ||
| - Fixed CUDA launch error (Issue #81, PR #83) | ||
| - Updated versioneer (PR #86) | ||
| - Fixed batch distribution hardcoding (Issue #80, PR #82) | ||
| - Fixed node and edge typing, adding DGL 2.0 compatibility (Issue #78, PR #79) | ||
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| ## v0.3.3 - 2023-12-22 | ||
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| ### Authors | ||
| <!-- GitHub usernames of contributors to this release --> | ||
| - @lilyminium | ||
| - @IAlibay | ||
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| ### Fixed | ||
| <!-- Bug fixes --> | ||
| - Fixed OpenFF molecule conversion with toolkit wrappers (Issue #69, PR #71) | ||
| - Bug report templates | ||
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| ## v0.3.2 - 2023-10-26 | ||
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| ### Authors | ||
| <!-- GitHub usernames of contributors to this release --> | ||
| - @lilyminium | ||
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| ### Changed | ||
| - Added documentation link in README (PR #66, Issue #63) | ||
| - Removed `capture_toolkit_warnings` usage in Molecule | ||
| creation as OpenFF Toolkit v0.14.4 no longer needs it, | ||
| and removed warnings filter from method (PR #65, Issue #64) | ||
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| ## v0.3.1 - 2023-09-08 | ||
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| ### Authors | ||
| <!-- GitHub usernames of contributors to this release --> | ||
| - @lilyminium | ||
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| ### Changed | ||
| <!-- Changes in existing functionality --> | ||
| - Guarded openff.toolkit imports (PR #61, Issue #56) | ||
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| ## v0.3.0 - 2023-08-29 | ||
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| ### Authors | ||
| <!-- GitHub usernames of contributors to this release --> | ||
| - @lilyminium | ||
| - @mattwthompson | ||
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| ### Reviewers | ||
| - @lilyminium | ||
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| ### Added | ||
| - Codecov coverage (PR #43) | ||
| - Multiple target objectives and configuratin files (PR #45) | ||
| - Support for pydantic v2 (PR #46) | ||
| - Added `ChemicalDomain` and model versioning (PR #54) | ||
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| ### Fixed | ||
| <!-- Bug fixes --> | ||
| - pytest runs (PR #44) | ||
| - documentation badge and links (PR #51, #52) | ||
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| ### Changed | ||
| <!-- Changes in existing functionality --> | ||
| - Major refactor to move to using Arrow databases (PR #45, PR #48) | ||
| - Removed importing `OFFMolecule` in favour of `Molecule` (PR #50, Issue #13) | ||
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| ### Removed | ||
| - Old `_app` and `_cli` utilities that were not well tested | ||
| are not supported in refactor (PR #49) | ||
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| ## v0.2.3 - 2023-07-05 | ||
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| ### Authors | ||
| <!-- GitHub usernames of contributors to this release --> | ||
| - @lilyminium | ||
| - @yoshanuikabundi | ||
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| ### Reviewers | ||
| - @lilyminium | ||
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| ### Added | ||
| - Link to OpenFF install guide (PR #37) | ||
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| ### Fixed | ||
| <!-- Bug fixes --> | ||
| - Versioneer version prefix (PR #42) | ||
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| ### Changed | ||
| <!-- Changes in existing functionality --> | ||
| - Update examples for central examples page (PR #40) | ||
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| ## v0.2.2 - 2023-03-29 | ||
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| ### Authors | ||
| <!-- GitHub usernames of contributors to this release --> | ||
| - @lilyminium | ||
| - @yoshanuikabundi | ||
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| ### Reviewers | ||
| - @lilyminium | ||
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| ### Added | ||
| - `GNNModel.load` (PR #26) | ||
| - `GNNModel.save` function (PR #29) | ||
| - General documentation (PR #21, PR #33) | ||
| - Documentation of creation of custom features (PR #36) | ||
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| ### Fixed | ||
| <!-- Bug fixes --> | ||
| - Fix edge ordering in NXMol graph (Issue #28, PR #34) | ||
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| ### Changed | ||
| <!-- Changes in existing functionality --> | ||
| - Migrate away from pkg_resources to importlib_resources (PR #35) | ||
| - Expose base classes and hide metaclasses (PR #32) | ||
| - Update examples for central examples page (PR #40) | ||
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| ## v0.2.1 - 2023-03-02 | ||
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| ### Authors | ||
| <!-- GitHub usernames of contributors to this release --> | ||
| - @lilyminium | ||
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| ### Reviewers | ||
| - @mattwthompson | ||
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| ### Added | ||
| - `GNNModel.load` function (PR #26) | ||
| - `convolution_dropout` and `readout_dropout` keywords to GNNModel (PR #26) | ||
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| ### Fixed | ||
| <!-- Bug fixes --> | ||
| - Versioneer `__version__` string (PR #25) | ||
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| ## v0.2.0 - 2023-02-05 | ||
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| ### Authors | ||
| <!-- GitHub usernames of contributors to this release --> | ||
| - @sboothroyd | ||
| - @jthorton | ||
| - @mattwthompson | ||
| - @lilyminium | ||
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| ### Added | ||
| <!-- New added features --> | ||
| - New toolkit wrappers (PR #14, PR #16) | ||
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| ### Fixed | ||
| <!-- Bug fixes --> | ||
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| ### Changed | ||
| <!-- Changes in existing functionality --> | ||
| - Refactored code so DGL is not required for install or model inference (PR #23) | ||
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| ### Deprecated | ||
| <!-- Soon-to-be removed features --> | ||
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| ### Removed | ||
| <!-- Removed features --> | ||
| See docs/CHANGELOG.md |
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