TorchANI 2.7.9

Final test for automated releases

TorchANI 2.7.8

Just making sure release triggers are run

TorchANI 2.7.7

Minor modifications. This release is mostly to set up automated releases published to PyPI, and documentation.

What's Changed

• Make aev computer compatible with torch hooks by @IgnacioJPickering in #672
• Remove base radial and base angular from the api by @IgnacioJPickering in #673

Full Changelog: 2.7.6...2.7.7

TorchANI 2.7.6

Minor release to update dependencies

TorchANI 2.7.5

What's Changed

Minor fixes, add public CI to PyPI

Full Changelog: 2.7.1...2.7.5

TorchANI 2.7.1

After a long hiatus, lets go back to pypi!

What's Changed

• Add workflow to manually push to pypi by @IgnacioJPickering in #661
• Add option to install extensions on the fly by @IgnacioJPickering in #662

Full Changelog: 2.7...2.7.1

TorchANI 2.6

This release constitutes an overhaul of the library, making it more modular and performant. There are a few backwards incompatible code changes, but most code will run with no changes.

Please consult the documentation for a comprehensive overview of the changes and new features, which include:

• Adding arbitrary analytic potentials to models
• Built in implementations of DFT-D3, GFN2-xTB repulsion, and other potentials
• Flexible model constructor for experimenting with different NN architectures
• Customizable AEV terms and cutoff functions
• Modular neighborlists for use with any model, including an accelerated $O(N)$ cell list and a Verlet list.
• Improved defaults of all models that make the PES smoother and better representative of the atomization limit
• torchani.datasets, to manipulate, create, and pre-batch ANI datasets
• Optimized CUAEV extension
• Optimized ensemble inference with BmmEnsemble
• Parallel calculations over elements using MultiNetParallel (MNP)

@IgnacioJPickering @yueyericardo, @khuddzu @nterrel

2.2.4

What's Changed

• Set C++17 for latest pytorch versions. Add flags for CUDA 12 and 11.8 by @RaulPPelaez in #641

New Contributors

• @RaulPPelaez made their first contribution in #641

Full Changelog: 2.2.3...2.2.4

2.2.3

What's Changed

• Fix cuaev build on CUDA 11.5 and latest torch by @zasdfgbnm in #603
• Create CITATION by @zasdfgbnm in #608
• Use torch.div instead of // by @RMeli in #615
• add keyword arguments to testAEVComputer by @rschireman in #619
• Fixed: symeig deprication by @kfir4444 in #627

New Contributors

• @rschireman made their first contribution in #619
• @kfir4444 made their first contribution in #627

Full Changelog: 2.2.2...2.2.3

TorchANI 2.2

• unique_consecutive is now supported by TorchScript, so the workaround for it is removed from TorchANI (#471)
• Added missing dependency requests (#486)
• torchani.data now allow using custom padding values (#489)
• Updated TorchANI paper information (#494, #506)
• Remove Python 2.7 style super, this is known to have issues on some Python build (#496)
• Fix torchani.data for returning species with wrong dtype (#502)
• Fixes the uninstall of pip (#500)
• Source tarballs will also be distributed to PyPI (#508)
• Improvements on unit tests and other maintainability related issue (#487, #488, #490, #491, #493, #495)