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

• @j-wags made their first contribution in #117

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

• @IAlibay made their first contribution in #70

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