Torchani

What's Changed
* Set C++17 for latest pytorch versions. Add flags for CUDA 12 and 11.8 by RaulPPelaez in https://github.com/aiqm/torchani/pull/641

New Contributors
* RaulPPelaez made their first contribution in https://github.com/aiqm/torchani/pull/641

**Full Changelog**: https://github.com/aiqm/torchani/compare/2.2.3...2.2.4

What's Changed
* Fix cuaev build on CUDA 11.5 and latest torch by zasdfgbnm in https://github.com/aiqm/torchani/pull/603
* Create CITATION by zasdfgbnm in https://github.com/aiqm/torchani/pull/608
* Use torch.div instead of // by RMeli in https://github.com/aiqm/torchani/pull/615
* add keyword arguments to testAEVComputer by rschireman in https://github.com/aiqm/torchani/pull/619
* Fixed: symeig deprication by kfir4444 in https://github.com/aiqm/torchani/pull/627

New Contributors
* rschireman made their first contribution in https://github.com/aiqm/torchani/pull/619
* kfir4444 made their first contribution in https://github.com/aiqm/torchani/pull/627

**Full Changelog**: https://github.com/aiqm/torchani/compare/2.2.2...2.2.3

- `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)

Highlights:
- **[TorchANI paper](https://doi.org/10.26434/chemrxiv.12218294.v1) is submitted to JCIM** (#465, 469)
- **ANI2x model is added as a built-in model for inference.** (480)
- **Due to the size limit of PyPI, ANI1ccx and ANI2x models are moved to a [separate repository](https://github.com/aiqm/ani-model-zoo). They will be automatically downloaded at the first time of use.**

Other changes:
- Switch to PyTorch implementation of AdamW (464)
- Data API improvements (463, 475)
- BuiltinNet is refactored (474, 473, 476)
- SpeciesConverter device fix (461, 462)
- Documentation improvements (479, 478)
- Fix flake8 (466)

**Edit: This release is not in PyPI because it exceeds the maximum file size limit of PyPI. We will make a new release 2.1.1 to remove models outside TorchANI. Models will be automatically downloaded when used for the first time**

Highlights:
- **[TorchANI paper](https://doi.org/10.26434/chemrxiv.12218294.v1) is submitted to JCIM** (#465, 469)
- **ANI2x model is added as a built-in model for inference.** (480)

Other changes:
- Switch to PyTorch implementation of AdamW (464)
- Data API improvements (463, 475)
- BuiltinNet is refactored (474, 473, 476)
- SpeciesConverter device fix (461, 462)
- Documentation improvements (479, 478)
- Fix flake8 (466)

- **The dataset API `torchani.data` has been rewritten. In the new dataset API, we no longer split batches into chunks. Splitting batches into chunks was an optimization to an old implementation of `AEVComputer`, and it has become a deoptimization.** (428, 405, 404, 456, 434, 433, 432, 431).
- `AEVComputer` performance improvements and bug fixes (451, 449, 447, 440, 438, 437, 436, 429, 420, 419, 418, 446)
- Documentation improvements (460, 442, 425)
- Improvements on vibrational analysis (427, 413)
- Improve the handle of units (422)
- Bug fixes in ASE interface (426, 417, 409)
- Improvements in tool scripts (412, 411, 410, 435, 453, 430)