Releases: openforcefield/openff-nagl
Version 0.4.0
This version adds lookup tables to GNNModels. This version should be backwards-compatible with previous NAGL models constructed without a lookup table.
What's Changed
- Fix CI by @j-wags in #117
- Add CHANGELOG to rendered docs by @mattwthompson in #116
- Fix dev CI by @lilyminium in #120
- Fix remaining problems in CI by @j-wags in #123
- Add lookup tables by @lilyminium in #122
- Remove Python 3.12 exclusions from CI by @lilyminium in #125
- Unpin RDKit by @mattwthompson in #128
- Update ci versions by @lilyminium in #127
- Add a couple more tests for lookup tables by @lilyminium in #129
- Update changelog for v0.4.0 by @lilyminium in #126
New Contributors
Full Changelog: v0.3.8...v0.4.0
Version 0.3.8
This version drops pyarrow and rich as core dependencies. It also removes Python 3.9 support.
What's Changed
- Pin snappy<1.2 by @lilyminium in #107
- Revert "Add back 3.9 support" by @mattwthompson in #105
- Switch to plain importlib by @lilyminium in #109
- Add unprocessed methods by @lilyminium in #111
- Remove dgl config by @lilyminium in #110
- Revert "Pin snappy<1.2 (#107)" by @lilyminium in #112
- Make pyarrow optional by @lilyminium in #113
- Update changelog for 0.3.8 by @lilyminium in #114
- Remove rich library by @lilyminium in #115
Full Changelog: v0.3.7...v0.3.8
Version 0.3.7
This version improves performance of inference on larger molecules, both with and without DGL installed.
What's Changed
- Remove Binder tooling by @mattwthompson in #99
- Add tests and clean things up by @lilyminium in #100
- Improve explosions in memory and time during inference by @lilyminium in #102
- update changelog for v0.3.7 by @lilyminium in #104
Full Changelog: v0.3.6...v0.3.7
Version 0.3.6
This patch release fixes a typing error when generating conformers with RDKit.
What's Changed
- Remove oe from examples ci by @lilyminium in #97
Full Changelog: v0.3.5...v0.3.6
Version 0.3.5
This patch release adds fixes to documentation.
What's Changed
- Fixes to docs and an example by @Yoshanuikabundi in #73
- Remove exclusion of dgl with py3.12, and move python info step by @lilyminium in #94
- Add examples CI by @lilyminium in #93
- Update changelog with current commits by @lilyminium in #95
Full Changelog: v0.3.4...v0.3.5
Version 0.3.4
This patch release fixes typing and compatibility with DGL 2.0, as well as adding in support for SLURM workers in batch distribution.
What's Changed
- Start new CHANGELOG past v0.3.3 by @lilyminium in #77
- Fix typing for DGL 2.0 by @lilyminium in #79
- Fix batch distribution for other worker types by @lilyminium in #82
- Update versioneer by @mattwthompson in #86
- Add 3.12 to test matrix by @lilyminium in #87
- Add nightly builds by @lilyminium in #88
- Add back 3.9 support by @lilyminium in #89
- Fix CUDA launch error by @lilyminium in #83
- Update changelog with current commits by @lilyminium in #90
Full Changelog: v0.3.3...v0.3.4
Version 0.3.3
This is a patch release to fix Issue #69, where the OpenEye toolkit was still being called despite not being available.
What's Changed
- Fix bug report template imports by @IAlibay in #70
- Add install from source instructions by @lilyminium in #72
- Fixes openeye/rdkit conversion by @lilyminium in #71
- Remove binder links from docs by @lilyminium in #74
- Update changelog for 0.3.3 by @lilyminium in #75
- add Irfan to changelog by @lilyminium in #76
New Contributors
Full Changelog: v0.3.2...v0.3.3
Version 0.3.2
This minor patch version fixes an issue where using NAGL ignored warnings globally (Issue #64), and also turns off warnings capture in general now that the OpenFF toolkit version 0.14.4 no longer generates spurious warnings.
What's Changed
- Remove warnings filter by @lilyminium in #65
- Update README.md by @lilyminium in #66
- Update CHANGELOG for v0.3.2 by @lilyminium in #68
Full Changelog: v0.3.1...v0.3.2
Version 0.3.1
This version is a minor update that removes all top-level OpenFF toolkit imports to avoid recursion errors when adding NAGL to the toolkit GLOBAL_TOOLKIT_REGISTRY.
What's Changed
- Install dgl from conda-forge by @lilyminium in #55
- Guard toolkit imports by @lilyminium in #61
- update changelog for v0.3.1 by @lilyminium in #62
Full Changelog: v0.3.0...v0.3.1
v0.3.0
What's Changed
- Update codecov action version by @lilyminium in #43
- Pin pydantic < 2.0 by @lilyminium in #41
- Run
pytest
as a module by @mattwthompson in #44 - Refactor to use arrow by @lilyminium in #45
- Pydantic v1 and v2 compatibility by @mattwthompson in #46
- update changelog by @lilyminium in #47
- Rename targets to align with labels by @lilyminium in #48
- Remove unused, old, or redundant code by @lilyminium in #49
- Remove offmolecule and uncomment test by @lilyminium in #50
- Fix doc badge by @lilyminium in #51
- Fix examples env and links by @lilyminium in #52
- Add domains, versioning, and tests by @lilyminium in #54
New Contributors
- @mattwthompson made their first contribution in #44
Full Changelog: v0.2.3...v0.3.0