- 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
toconverter
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