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

Version 0.3.0, release candidate 1

This is a major release with API breaks from version 0.2.x. This release introduces:

• creation of GNNModels and the training set up (TrainingGNNModel, DataConfig, OptimizerConfig) from configuration classes that can be read from YAML
• more specific creation that requires each layer to be specified fully
• multiple-objective losses, with pre-defined targets for charge RMSE, dipole moments, and ESPs
• metric options, e.g. RMSE, MAE
• lazy loading of data for data that's too large to fit into memory
• library-agnostic data in the form of Arrow datasets
• additional labelling functions to create Arrow datasets

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

New Contributors

• @mattwthompson made their first contribution in #44

Full Changelog: v0.2.3...v0.3.0rc1

Version 0.2.3

This is a minor update of 0.2.2 with additional documentation and fixing Versioneer.

What's Changed

• Add link to OpenFF install guide by @Yoshanuikabundi in #37
• Prepare notebooks for central examples by @Yoshanuikabundi in #40
• remove quotes from prefix by @lilyminium in #42

Full Changelog: v0.2.2...v0.2.3

Version 0.2.2

Warning: This is working scientific code that is not production-ready. The API is unstable and likely to change in the future.

This release fixes a bug from v0.2.1 where different architectures gave different results in model inference. It also adds documentation and save/load functions.

What's Changed

• Fix versioneer prefix by @lilyminium in #25
• Expand GNNModel arguments and add load function by @lilyminium in #26
• Fix warnings showing up in inference by @lilyminium in #27
• Add save function to GNNModel by @lilyminium in #29
• More docstrings! by @Yoshanuikabundi in #33
• Expose base classes and hide metaclasses by @Yoshanuikabundi in #32
• Fix edge ordering by @lilyminium in #34
• Migrate from pkg_resources to importlib_resources by @lilyminium in #35
• New NAGL docs take 2 by @Yoshanuikabundi in #21
• Document creation of custom features by @Yoshanuikabundi in #36

New Contributors

• @Yoshanuikabundi made their first contribution in #33

Full Changelog: v0.2.0...v0.2.2

Version 0.2.1

This is a patch release version for 0.2.1.

What's Changed

• Fix versioneer prefix by @lilyminium in #25
• Expand GNNModel arguments and add load function by @lilyminium in #26
• Fix warnings showing up in inference by @lilyminium in #27

Full Changelog: v0.2.0...v0.2.1

v0.2.0

What's Changed

• Minor bug fixes
• Non-user-facing modules made private
• Refactored so that DGL is not necessary for model inference

Warning: This is working scientific code that is not production-ready. The API is unstable and likely to change in the future.

Full Changelog: v0.1.0...v0.2.0

v0.2.0-alpha.1

Changes:

• adds some client utilities
• adds some unit tests
• adds a GIN structure

Warning: This is working scientific code that is not production-ready. The API is unstable and likely to change in the future.

Full Changelog: https://github.com/openforcefield/openff-nagl/commits/v0.2.0-alpha.1