AutoCat v2022.8.5 released!

In this release we update the ML interfacing and introduce the CandidateSelector class.

What's New

• CandidateSelector class added for choosing systems to evaluate (#34)

Improvements

• Whenever an ML class depends on another, it now must be provided the instantiated object as an argument rather than the class instantiating it internally. For example, Predictor now takes a Featurizer directly rather than the parameters needed to instantiate the Featurizer internally. This is to provide the user with more direct control over these objects. (#34)
• The NH and OH placement defaults are now 45° rather than vertical (to be more general) (#35)
• Minor improvements to documentation and testing (#34)

ML modules and documentation [hotfix]

This is a hotfix that adds the required learning related dependencies to the setup.py

ML modules and documentation

Initial release of the learning modules and a full-fledged documentation (including deployed site at https://aced-differentiate.github.io/auto_cat).

Initial release!

Modules for automating structure generation for DFT catalysis studies