QML2 v0.1.7

• revised model classes KRRModel, KRRLocalModel, SORFModel, SORFLocalModel, and FJKModel. Most notable change is that they now all do hyperparameter optimization using leave-one-out errors and do two-tier optimization of lambda and sigma (similarly to MSORF models).

• MSORF can be used with PCA, can also now be trained on datasets too large to be stored in RAM at once.

• dimensionality of forces can now be changed to value different from nCartDim=3 (introduced for alchemical derivatives).

• importing from qml2.ensemble no longer requires installation of rdkit, pyscf, etc.

• added constructor from ASE objects.

• minor bugfixes.

QML2 v0.1.6

• added tests for MSORF;

• revised SC Huber implementation;

• added an environmental variable for avoiding Numba-Numpy parallelization;

• minor code revisions;

• updated scripts for the MSORF preprint.

MSORF update

Code and scripts used in the original MSORF preprint.