Get started#

You can readily install trainstation from PyPI as described in the installation section.

The scikit-learn library provides functionality for training linear models and a large number of related tools. Based on this functionality, trainstation provides simplified interfaces for various linear model regression methods. These methods are set up in a way that work out of the box for typical problems in cluster expansion and force constant potential construction, including slight adjustments to scikit-learn default values.

The most basic use is:

opt = Optimizer(A, y)
opt.train()

where A represents the fit matrix and y the target data. The Optimizer constructor as well as the other optimizers provide various means for customization. In particular, they allow one to select different linear regression algorithms via the fit_method keyword.