PyUp Safety actively tracks 263,166 Python packages for vulnerabilities and notifies you when to upgrade.
* Bug fix
* Add multi-fidelity model examples * Add sample weights for model training * Add default optimizer gradient norm clip
* Bug fix of megnet descriptors
* Update the model training mechanism and move Gaussian expansion to tensorflow, training speed up 100%
* minor fix to include more linear readout option * add data type control * refactor local_env
* Code refactor and reformat * Fix tensorflow and numpy type compatibility issues
* Update to tensorflow.keras API instead of using keras
* Download mvl_models from figshare if not present
* Add mvl_models in wheel release file
* Bug fix and version correction
* Fix bug brought by migrating to tensorflow 2.0 * New elasticity models trained on 2019 MP data base * Add meg command line tools
* Add mypy typing hint for non-tensorflow codes * Update keras to 2.3.1 to fix thread-safety issues
* New find_points_in_spheres algorithm in pymatgen for graph construction
* Tensorflow 2.0 version.
* Change `convertor` to `converter` in all model APIs * Improve `ReduceLRUponNan` callback function * WardLT major contributions to the `MolecularGraph` class * Add serialization methods for `local_env` classes * delete `data/mp.py`
* GraphModel and MEGNetModel now supports a metadata tag, which is included in the JSON. (suggestion of mhorton). * Misc bug fixes for edge cases as well as improved error messages for mismatches in inputs.
* Implement the option for a scaler in models, which is used in efermi models at the moment but also can be helpful for extensive quantities.
* Minor fixes to setup.py and licenses.
* Proper fix to release on PyPi.
* Major refactoring to conform to OOP principles. Note that the changes are not backwards compatible, but many things are a lot simpler. We do not expect much disruption to existing users. * Added pre-trained models developed in our work for users who wish to simply use them for prediction. * Major improvements to README and documentation.
* Bug fix for dimension problem when only one atom in structure
* Initial release