2.4.7

What's Changed

• Fix HDF5 dataset consistency by @AntonioMirarchi in #356
• Support for pytorch 2.6
• New setup by @stefdoerr in #358
• blacken code by @stefdoerr in #359
• Update setup.py to check if WITH_CUDA is set by @szaman19 in #360

New Contributors

• @szaman19 made their first contribution in #360

Full Changelog: 2.4.6...2.4.7

2.4.6

What's Changed

• CUSTOM MDCATH by @AntonioMirarchi in #341
• Add backup for metrics.csv by @AntonioMirarchi in #345
• Linux Aarch64 build fix by @stefdoerr in #354

Full Changelog: 2.4.5...2.4.6

2.4.5

What's Changed

• Fix windows builds by @stefdoerr in #350

Full Changelog: 2.4.4...2.4.5

2.4.4

• Fixed Windows CUDA build issues.
• Removed unneeded depencencies.
• Added support for configurable early stopping monitoring

Full Changelog: 2.4.3...2.4.4

2.4.3

2.4.3 release

2.4.1

Hotfix to remove runtime dependency on ase.

Full Changelog: 2.4.0...2.4.1

2.4.0

What's Changed

• MDCATH by @AntonioMirarchi in #337
• Add GLU, Swish, Mish and SwiGLU by @RaulPPelaez in #334
• Add Huber loss, allow choosing training loss function from the yaml by @RaulPPelaez in #335

Full Changelog: 2.3.0...2.4.0

2.3.0

What's Changed

• Disable persistent_workers with num_workers=0 and disable pin_memory in DataModule by @sef43 in #322
• Disable persistent_workers completely, enable pin_memory in DataModule by @RaulPPelaez in #325
• Disable TF32 usage by default by @RaulPPelaez in #327
• Update environment file by @RaulPPelaez in #329
• Disable EMA if the user inputs 0 for alpha by @RaulPPelaez in #330
• Add SPICE 2.0.1, Fix bug in MemmappedDataset by @RaulPPelaez in #333
• MACE-OFF dataset by @RaulPPelaez in #332

New Contributors

• @sef43 made their first contribution in #322

Full Changelog: 2.2.0...2.3.0

2.2.0

What's Changed

• Fix HDF5 not understanding some files by @RaulPPelaez in #313
• Allow to configure the depth of the MLP in output modules by @RaulPPelaez in #314
• torch.compile neighbors without graph breaks by @RaulPPelaez in #305
• Filter non used sample values in QM9 by @RaulPPelaez in #316
• Fix pre-MLP model loading by @RaulPPelaez in #318
• Enable allow_pickle to be able to specify splits. by @brian8128 in #319

New Contributors

• @brian8128 made their first contribution in #319

Full Changelog: 2.1.0...2.2.0

2.1.0

What's Changed

• add arg to MemmappedDataset by @AntonioMirarchi in #295
• Add custom training loop to the docs by @RaulPPelaez in #298
• Add SPICE 1.1.4, remove leftover remove_ref_energy in some datasets by @RaulPPelaez in #303
• Added support for ensemble models by @stefdoerr in #308
• Support for ensemble model zip files by @stefdoerr in #311

Full Changelog: 2.0.0...2.1.0