For this release we have cut out some redundant functions, improved the docs and examples, streamlined the installation process and improved test coverage.
Installing with pip will now install all requirements, including ASE and Pymatgen. These packages are only required for some modules so alternative installation instructions are provided.
Key additions to the code in this release:
- The oxidation_states module, which can be used to assess the likelihood of metals adopting certain oxidation states in the presence of given anions (See [related paper](https://www.doi.org/10.1039/C8FD00032H)).
- `smact_test`, which applies the standard tests of charge neutrality and electronegativity order in one handy function.
- A function `ml_rep_generator`, to generate a vector representing a composition, useful for machine learning.