MolecularMachineLearningTest.cpp File Reference

#include "TestUtilities/ReferenceDataForTests.h"
#include <Swoose/MachineLearning/MolecularMachineLearningModel.h>
#include <Utils/Geometry/AtomCollection.h>
#include <Utils/IO/ChemicalFileFormats/XyzStreamHandler.h>
#include <Utils/IO/MolecularTrajectoryIO.h>
#include <Utils/MolecularTrajectory.h>
#include <gmock/gmock.h>

Include dependency graph for MolecularMachineLearningTest.cpp:

Classes
class	Scine::Tests::AMolecularMachineLearningTest
	Tests the molecular machine learning class to predict energies and atomic forces from reference data. More...

Functions
	Scine::Tests::TEST_F (AMolecularMachineLearningTest, ModelLearnsEnergiesAccurately)
	Scine::Tests::TEST_F (AMolecularMachineLearningTest, ModelLearnsForcesAccurately)

Detailed Description

Copyright

This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.
See LICENSE.txt for details.