804a8accb33a5bfe440c3e3b4c07d788bf7901eb,regtests/derivatives.py,SoapDerivativeComparisonTests,test_combinations,#SoapDerivativeComparisonTests#,438

Before Change

        self.assertTrue(np.allclose(d_n, d_a, rtol=1e-6, atol=1e-6))

        // Derivatives for all atoms, only some atoms act as centers
        derivatives_n, d_n = soap.derivatives(system, positions=[2, 0, 1], method="numerical")
        derivatives_a, d_a = soap.derivatives(system, positions=[2, 0, 1],  method="analytical")
        self.assertTrue(np.allclose(derivatives_n, derivatives_a, rtol=1e-6, atol=1e-6))
        self.assertTrue(np.allclose(d_n, d_a, rtol=1e-6, atol=1e-6))

After Change

        // Derivatives for some atoms, all atoms act as centers
        derivatives_n, d_n = soap.derivatives(system, include=include, method="numerical")
        derivatives_a, d_a = soap.derivatives(system, include=include, method="analytical")
        self.assertTrue(np.allclose(derivatives_n, derivatives_a, rtol=1e-6, atol=1e-6))
        self.assertTrue(np.allclose(d_n, d_a, rtol=1e-6, atol=1e-6))

        // Mixed set of derivatives and centers
        derivatives_n, d_n = soap.derivatives(system, positions=centers, include=include, method="numerical")
        derivatives_a, d_a = soap.derivatives(system, positions=centers, include=include, method="analytical")
        self.assertTrue(np.allclose(derivatives_n, derivatives_a, rtol=1e-6, atol=1e-6))
        self.assertTrue(np.allclose(d_n, d_a, rtol=1e-6, atol=1e-6))

Instances