Changelogs » Megnet

Megnet

1.1.0

* Bug fix and version correction

1.0.3

* Fix bug brought by migrating to tensorflow 2.0
* New elasticity models trained on 2019 MP data base
* Add meg command line tools

1.0.2

* Add mypy typing hint for non-tensorflow codes
* Update keras to 2.3.1 to fix thread-safety issues

1.0.1

* New find_points_in_spheres algorithm in pymatgen for graph construction

1.0.0

* Tensorflow 2.0 version.

0.3.4

* 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`

0.3.3

* 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.

0.3.2

* 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.

0.3.1

* Minor fixes to setup.py and licenses.

0.3.0

* Proper fix to release on PyPi.

0.2.0

* 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.

0.1.0

* Bug fix for dimension problem when only one atom in structure

0.0.1

* Initial release