torchmd/torchmd-net: Release 0.2.7

<p>Release before updating Lightning dependency</p> What's Changed <ul> <li>Fix neighbor extension compilation looking for non-existent backwards.cu by @RaulPPelaez in <a href="https://github.com/torchmd/torchmd-net/pull/204">https://github.com/torchmd/torchmd-net/pull/204</a></li> <li>Remove dtype parameter, use previously existing "precision" instead by @RaulPPelaez in <a href="https://github.com/torchmd/torchmd-net/pull/208">https://github.com/torchmd/torchmd-net/pull/208</a></li> </ul> <p><strong>Full Changelog</strong>: <a href="https://github.com/torchmd/torchmd-net/compare/0.2.6...0.2.7">https://github.com/torchmd/torchmd-net/compare/0.2.6...0.2.7</a></p&gt

torchmd/torchmd-net: 0.15.1

<p>Minor fix for test https://github.com/torchmd/torchmd-net/commit/1bbb03aa36ea173e103d155aafb038b7d61db29d .</p> <p><strong>Full Changelog</strong>: https://github.com/torchmd/torchmd-net/compare/0.15.0...0.15.1</p&gt

torchmd/torchmd-net: 2.0.0

<h3>This release marks the first stable release of TorchMD-Net.</h3> <p><strong>Version 2.0 accompanies the publication https://arxiv.org/abs/2402.17660 .</strong></p> <h2>What's Changed</h2> <ul> <li>Use switching function for Coulomb prior by @peastman in https://github.com/torchmd/torchmd-net/pull/287</li> <li>Update README.md by @guillemsimeon in https://github.com/torchmd/torchmd-net/pull/294</li> </ul> <p><strong>Full Changelog</strong>: https://github.com/torchmd/torchmd-net/compare/0.15.2...2.0.0</p&gt

torchmd/torchmd-net: 0.14.0

<h2>What's Changed</h2> <ul> <li>Refactoring memmapped dataset classes by @stefdoerr in https://github.com/torchmd/torchmd-net/pull/256</li> <li>correct paths for processed files. bugfix for last PR by @stefdoerr in https://github.com/torchmd/torchmd-net/pull/258</li> <li>added comp6v2 dataset by @stefdoerr in https://github.com/torchmd/torchmd-net/pull/257</li> <li>Unique COMP6 GDB molecule IDs by @stefdoerr in https://github.com/torchmd/torchmd-net/pull/262</li> <li>Adding vector feature cutoff to ET by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/260</li> <li>Genentech torsions by @stefdoerr in https://github.com/torchmd/torchmd-net/pull/259</li> </ul> <p><strong>Full Changelog</strong>: https://github.com/torchmd/torchmd-net/compare/0.13.0...0.14.0</p&gt

torchmd/torchmd-net: 0.15.2

<p>Another minor hotfix for CI tests. <strong>Full Changelog</strong>: https://github.com/torchmd/torchmd-net/compare/0.15.1...0.15.2</p&gt

torchmd/torchmd-net: 0.3.0

This release bumps all dependencies to be up to date with the latest conda-forge versions. Also changes the torch extension compilation so that it happens during installation. What's Changed Updating to Lightning 2.0 by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/210 Compile torch extension in setup.py by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/216 Full Changelog: https://github.com/torchmd/torchmd-net/compare/0.2.7...0.3.

torchmd/torchmd-net: 0.8.1

<h2>What's Changed</h2> <ul> <li>Add option to run External through a CUDA graph by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/222</li> <li>Fix trying to detach a float number in LNNP by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/233</li> </ul> <p><strong>Full Changelog</strong>: https://github.com/torchmd/torchmd-net/compare/0.8.0...0.8.1</p&gt

torchmd/torchmd-net: 2.1.0

<h2>What's Changed</h2> <ul> <li>add arg to MemmappedDataset by @AntonioMirarchi in https://github.com/torchmd/torchmd-net/pull/295</li> <li>Add custom training loop to the docs by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/298</li> <li>Add SPICE 1.1.4, remove leftover remove_ref_energy in some datasets by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/303</li> <li>Added support for ensemble models by @stefdoerr in https://github.com/torchmd/torchmd-net/pull/308</li> <li>Support for ensemble model zip files by @stefdoerr in https://github.com/torchmd/torchmd-net/pull/311</li> </ul> <p><strong>Full Changelog</strong>: https://github.com/torchmd/torchmd-net/compare/2.0.0...2.1.0</p&gt

torchmd/torchmd-net: 0.15.0

<h2>What's Changed</h2> <ul> <li>Add OpenMM integration example by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/272</li> <li>Float precision of energies by @stefdoerr in https://github.com/torchmd/torchmd-net/pull/275</li> <li>Better handling of prior configuration by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/280</li> <li>Clean up some datasets by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/281</li> <li>Training with relative energies, infering with total energy. by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/279</li> <li>Mark standardize as deprecated by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/278</li> <li>Send atomref to correct device during training by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/284</li> <li>Make TorchMD_Net always return two tensors by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/283</li> <li>Fix EnergyRefRemover by @stefdoerr in https://github.com/torchmd/torchmd-net/pull/285</li> <li>Learnable Atomref by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/282</li> <li>update ANI-2x training configuration by @stefdoerr in https://github.com/torchmd/torchmd-net/pull/286</li> <li>Add dtype parameter to External by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/274</li> </ul> <p>This release breaks compatibility with checkpoints trained with versions previous to 0.2.5. If you really need to load such a checkpoint with this version onward, you can try to patch this in: https://github.com/torchmd/torchmd-net/commit/6abe17437f9dd9c1787c3c081bc784dfb08edc11</p> <p><strong>Full Changelog</strong>: https://github.com/torchmd/torchmd-net/compare/0.14.2...0.15.0</p&gt

torchmd/torchmd-net: 0.4.0

What's Changed Make TensorNet CUDA-graph compatible by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/195 Use update instead of |= so Trainer is compatible with Python 3.8 by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/218 Full Changelog: https://github.com/torchmd/torchmd-net/compare/0.3.0...0.4.