CHANGES.md

v1.3.2

• Disable progress bar for readability.

v1.3.1

• Disable notifications.

v1.3.0

• Enable isolated atom calculations

v1.2.9

• Security fix of tensorflow
• Docstring fix @a-ws-m
• Minor format fixes

v1.2.8

• Revert to use tf.gather with warnings for speed concerns

v1.2.7

• Add swish activation function
• Remove training warning
• Update tutorial

v1.2.6

• Stability improvements

v1.2.5

• Include data files in wheel

v1.2.4

• Add pre-trained multi-fidelity models
• Add utils for disordered site representation

v1.2.3

• Add more multi-fidelity plots

v1.2.2

• Revising plotting of multifidelity work

v1.2.1

• Release for minting DOI

v1.2.0

• Bug fix

v1.1.9

• Add multi-fidelity model examples
• Add sample weights for model training
• Add default optimizer gradient norm clip

v1.1.8

• Bug fix of megnet descriptors

v1.1.7

• Update the model training mechanism and move Gaussian expansion to tensorflow, training speed up 100%

v1.1.6

• minor fix to include more linear readout option
• add data type control
• refactor local_env

v1.1.5

• Code refactor and reformat
• Fix tensorflow and numpy type compatibility issues

v1.1.4

• Update to tensorflow.keras API instead of using keras

v1.1.3

• Download mvl_models from figshare if not present

v1.1.2

• Add mvl_models in wheel release file

v1.1.0

• Bug fix and version correction

v1.0.3

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

v1.0.2

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

v1.0.1

• New find_points_in_spheres algorithm in pymatgen for graph construction

v1.0.0

• Tensorflow 2.0 version.

v0.3.4

• 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

v0.3.3

• 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.

v0.3.2

• 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.

v0.3.1

• Minor fixes to setup.py and licenses.

v0.3.0

• Proper fix to release on PyPi.

v0.2.0

• 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.

v0.1.0

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

v0.0.1

• Initial release