autoplex.data.common.flows

autoplex.data.common.flows#

Flows to create and check training data.

Classes

DFTStaticLabelling

Maker to set up and run VASP static calculations for input structures, including bulk, isolated atoms, and dimers.

GenerateTrainingDataForTesting

Maker for generating training data to test it and check the forces.

TYPE_CHECKING

bool(x) -> bool