c6c619167cb00575fea16299f07d04c15096b56b,regtests/derivatives.py,SoapDerivativeComparisonTests,test_analytical_vs_numerical_L9,#SoapDerivativeComparisonTests#,397

Before Change

        derivatives_cpp, d_num = soap.derivatives(H2, positions=positions, method="numerical")
        
        derivatives_anal, d_anal = soap.derivatives(H2, positions=positions, method="analytical")
        derivatives_anal =  derivatives_anal
        print("this is totally anal")
        print(derivatives_anal)
        print("analytical der shape", derivatives_anal.shape)

        print("numerical derivatives shape")
        print(derivatives_cpp.shape)
        diff = derivatives_cpp - derivatives_anal

        print("compare numerical against analytical soap derivatives")
        pp(derivatives_cpp)
        pp(derivatives_anal)
        print("difference")
        pp(diff)
        pp(np.abs(diff).sum())
        print(diff.max(), diff.min())
        print("AAA")

After Change

        derivatives_cpp, d_num = soap.derivatives(H2, positions=positions, method="numerical")
        derivatives_anal, d_anal = soap.derivatives(H2, positions=positions, method="analytical")
        //_print_diff(derivatives_cpp, derivatives_anal)
        self.assertTrue(np.allclose(derivatives_cpp, derivatives_anal))


if __name__ == "__main__":
    suites = []

Instances