https://github.com/metatensor/metatrain - v2025.9.1

- Python
Published by github-actions[bot] 10 months ago

https://github.com/metatensor/metatrain - v2025.9

We’re excited to announce a brand-new release of metatrain! 🎉 This update brings fresh features, important fixes, and usability improvements.

Highlights in this release

🗂️ Checkpoint versioning — keeps your training checkpoints more stable when architectures evolve. 📊 Improved logging — clearer, more detailed training logs to better track progress. 🧩 General target training — beyond energies and forces, paving the way for exciting new applications coming soon.

Added

• Use the best model instead of the latest model for evaluation at the end of training.
• Log the best epoch when loading checkpoints.
• Allow changing the scheduler factor in PET.
• Introduce checkpoint versioning and updating.
• Added CI tests on GPU.
• Log the number of model parameters before training starts.
• Add additional logs to the checkpoints, model, and output directories at the end of training.
• Cache files locally and re-use them when downloading checkpoints and models from Hugging Face.
• extra_data is now a valid section in the options.yaml file, allowing users to add custom data to the training set. The data is included in the dataloader and can be used in custom loss functions or models.
• mtt eval can now evaluate models on a DiskDataset.

Changed

• Updated to a new general composition model.
• Updated to a new implementation of LLPR.

Fixed

• Fixed device and dtype not being set during LoRA fine-tuning in PET.
• Log messages are now shown when training with restart="auto".
• Fixed incorrect sub-section naming in the Wandb logger.

New Contributors

• @sofiia-chorna made their first contribution in https://github.com/metatensor/metatrain/pull/624
• @RMeli made their first contribution in https://github.com/metatensor/metatrain/pull/677
• @pfebrer made their first contribution in https://github.com/metatensor/metatrain/pull/681

Full Changelog: https://github.com/metatensor/metatrain/compare/v2025.8.1...v2025.9

- Python
Published by github-actions[bot] 10 months ago

https://github.com/metatensor/metatrain - v2025.8.1

Changed

• Checkpoints for fine-tuning files are now passed from the options.yaml.

- Python
Published by github-actions[bot] 12 months ago

https://github.com/metatensor/metatrain - v2025.7

- Python
Published by github-actions[bot] about 1 year ago

https://github.com/metatensor/metatrain - v2025.6

Version 2025.6 - 2025-04-28

Fixed

• PET can now evaluate on single-atom structures without crashing
• The metatrain dataloader doesn't load all batches ahead of each epoch anymore

Added

• NanoPET and PET can now train on non-conservative stresses
• Users can now choose the name of the extension directory in mtt train and mtt export via the --extensions (or -e) option
• Update to metatensor-torch-0.7.6, adding support for torch 2.7
• PET now supports gradient clipping as a new training hyperparameter

Changed

• Training and exporting models without extensions will no longer lead to the creation of an empty directory for the extensions
• The SOAP-BPNN model now uses torch-spex instead of featomic as its SOAP backend
• PET from the previous version is now deprecated and accessible as deprecated.pet, while the old NativePET (experimental.nativepet) is now called PET (pet from training option files)
• The Angstrom character is now represented as A and not Å in the training logs

- Python
Published by github-actions[bot] about 1 year ago

https://github.com/metatensor/metatrain - v2025.5

This is the latest metatrain release 🚀 including the following changes.

Fixed

• Fix more composition model issues

Added

• Update to metatensor-torch-0.7.5 to allow training on non_conservative_forces and non_conservative_stress targets
• Add NativePET as a readable, efficient, backward-compatible PET implementation
• Added Wandb logger
• Save loss history in a .csv file

- Python
Published by github-actions[bot] about 1 year ago

https://github.com/metatensor/metatrain - v2025.4

Changed

• upgraded to metatensor.torch 0.7.4, which gives access to batched ASE evaluation

- Python
Published by github-actions[bot] about 1 year ago

https://github.com/metatensor/metatrain - v2025.3

Fixed

• Fixed a bug in the composition model, affecting SOAP-BPNN and nanoPET

Changed

• metatrain.util.io.load_model does not copy a remote model to the current directory.

- Python
Published by github-actions[bot] about 1 year ago

https://github.com/metatensor/metatrain - v2025.2

This is the latest metatrain release 🚀 including the following changes.

Added

• Implement a long-range featurizer as a utility for all models
• Speed up system preparation

Changed

• Remove biases in SOAP-BPNN's linear layers

Fixed

• Fix NanoPET multi-GPU error message
• Fix device for fixed composition weights

Full Changelog: https://github.com/metatensor/metatrain/compare/v2025.1...v2025.2

- Python
Published by github-actions[bot] about 1 year ago

https://github.com/metatensor/metatrain - v2025.1

This is the latest metatrain release 🚀 including the following changes.

Added

• Support for Python 3.13 and ase >= 3.23 @PicoCentauri in https://github.com/metatensor/metatrain/pull/497

Fixed

• Some irrelevant autograd warnings @frostedoyster in https://github.com/metatensor/metatrain/pull/494

Full Changelog: https://github.com/metatensor/metatrain/compare/v2025.0...v2025.1

- Python
Published by github-actions[bot] over 1 year ago

https://github.com/metatensor/metatrain - v2025.0

This is the first release of metatrain 🚀🎉

- Python
Published by github-actions[bot] over 1 year ago