TST: Added tests for Cauchy-Born shift corrector models #22
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Jul 17, 2023 in 0s
664 tests run, 90 skipped, 1 failed.
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Check failure on line 1 in TestPredictCauchyBornShifts
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TestPredictCauchyBornShifts.test_fit_taylor_model
assert False
+ where False = <function allclose at 0x7f8749537730>(array([[ 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n 2.03958783e-01, 0.00000000e+00, -1.11022302e-08],\n [ 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n 9.12311482e-01, 0.00000000e+00, 0.00000000e+00],\n [ 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n 9.12311482e-01, 0.00000000e+00, 0.00000000e+00],\n [ 2.03958783e-01, 9.12311482e-01, 9.12311482e-01,\n 0.00000000e+00, 0.00000000e+00, 0.00000000e+00],\n [ 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n 0.00000000e+00, 0.00000000e+00, 0.00000000e+00],\n [-1.11022302e-08, 0.00000000e+00, 0.00000000e+00,\n 0.00000000e+00, 0.00000000e+00, 0.00000000e+00]]), array([[ 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n 2.03958794e-01, 0.00000000e+00, 1.11022302e-08],\n [ 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n 9.12311482e-01, -5.55111512e-09, 0.00000000e+00],\n [ 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n 9.12311465e-01, 0.00000000e+00, 0.00000000e+00],\n [ 2.03958794e-01, 9.12311493e-01, 9.12311465e-01,\n 0.00000000e+00, 0.00000000e+00, 0.00000000e+00],\n [ 0.00000000e+00, -5.55111512e-09, 0.00000000e+00,\n 0.00000000e+00, 0.00000000e+00, 0.00000000e+00],\n [ 1.11022302e-08, 0.00000000e+00, 0.00000000e+00,\n 0.00000000e+00, 0.00000000e+00, 0.00000000e+00]]), atol=1e-08)
+ where <function allclose at 0x7f8749537730> = np.allclose
+ and array([[ 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n 2.03958783e-01, 0.00000000e+00, -1.11022302e-08],\n [ 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n 9.12311482e-01, 0.00000000e+00, 0.00000000e+00],\n [ 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n 9.12311482e-01, 0.00000000e+00, 0.00000000e+00],\n [ 2.03958783e-01, 9.12311482e-01, 9.12311482e-01,\n 0.00000000e+00, 0.00000000e+00, 0.00000000e+00],\n [ 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n 0.00000000e+00, 0.00000000e+00, 0.00000000e+00],\n [-1.11022302e-08, 0.00000000e+00, 0.00000000e+00,\n 0.00000000e+00, 0.00000000e+00, 0.00000000e+00]]) = <matscipy.cauchy_born.CubicCauchyBorn object at 0x7f87307716c0>.hess_f
+ where <matscipy.cauchy_born.CubicCauchyBorn object at 0x7f87307716c0> = <test_cauchy_born_corrector.TestPredictCauchyBornShifts testMethod=test_fit_taylor_model>.cb
Raw output
self = <test_cauchy_born_corrector.TestPredictCauchyBornShifts testMethod=test_fit_taylor_model>
def test_fit_taylor_model(self):
self.cb.fit_taylor()
#print(self.cb.grad_f)
#print(self.cb.hess_f)
grad_f = np.array([0.00000000e+00,0.00000000e+00,0.00000000e+00,-1.09995082e+00,-2.22044605e-12,-3.33066907e-12])
hess_f = np.array([[0.00000000e+00,0.00000000e+00,0.00000000e+00,2.03958794e-01,0.00000000e+00,1.11022302e-08],
[0.00000000e+00,0.00000000e+00,0.00000000e+00,9.12311482e-01,-5.55111512e-09,0.00000000e+00],
[0.00000000e+00,0.00000000e+00,0.00000000e+00,9.12311465e-01,0.00000000e+00,0.00000000e+00],
[2.03958794e-01,9.12311493e-01,9.12311465e-01,0.00000000e+00,0.00000000e+00,0.00000000e+00],
[0.00000000e+00,-5.55111512e-09,0.00000000e+00,0.00000000e+00,0.00000000e+00,0.00000000e+00],
[1.11022302e-08,0.00000000e+00,0.00000000e+00,0.00000000e+00,0.00000000e+00,0.00000000e+00]])
assert np.allclose(self.cb.grad_f,grad_f,atol=1e-8)
> assert np.allclose(self.cb.hess_f,hess_f,atol=1e-8)
E assert False
E + where False = <function allclose at 0x7f8749537730>(array([[ 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n 2.03958783e-01, 0.00000000e+00, -1.11022302e-08],\n [ 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n 9.12311482e-01, 0.00000000e+00, 0.00000000e+00],\n [ 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n 9.12311482e-01, 0.00000000e+00, 0.00000000e+00],\n [ 2.03958783e-01, 9.12311482e-01, 9.12311482e-01,\n 0.00000000e+00, 0.00000000e+00, 0.00000000e+00],\n [ 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n 0.00000000e+00, 0.00000000e+00, 0.00000000e+00],\n [-1.11022302e-08, 0.00000000e+00, 0.00000000e+00,\n 0.00000000e+00, 0.00000000e+00, 0.00000000e+00]]), array([[ 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n 2.03958794e-01, 0.00000000e+00, 1.11022302e-08],\n [ 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n 9.12311482e-01, -5.55111512e-09, 0.00000000e+00],\n [ 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n 9.12311465e-01, 0.00000000e+00, 0.00000000e+00],\n [ 2.03958794e-01, 9.12311493e-01, 9.12311465e-01,\n 0.00000000e+00, 0.00000000e+00, 0.00000000e+00],\n [ 0.00000000e+00, -5.55111512e-09, 0.00000000e+00,\n 0.00000000e+00, 0.00000000e+00, 0.00000000e+00],\n [ 1.11022302e-08, 0.00000000e+00, 0.00000000e+00,\n 0.00000000e+00, 0.00000000e+00, 0.00000000e+00]]), atol=1e-08)
E + where <function allclose at 0x7f8749537730> = np.allclose
E + and array([[ 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n 2.03958783e-01, 0.00000000e+00, -1.11022302e-08],\n [ 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n 9.12311482e-01, 0.00000000e+00, 0.00000000e+00],\n [ 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n 9.12311482e-01, 0.00000000e+00, 0.00000000e+00],\n [ 2.03958783e-01, 9.12311482e-01, 9.12311482e-01,\n 0.00000000e+00, 0.00000000e+00, 0.00000000e+00],\n [ 0.00000000e+00, 0.00000000e+00, 0.00000000e+00,\n 0.00000000e+00, 0.00000000e+00, 0.00000000e+00],\n [-1.11022302e-08, 0.00000000e+00, 0.00000000e+00,\n 0.00000000e+00, 0.00000000e+00, 0.00000000e+00]]) = <matscipy.cauchy_born.CubicCauchyBorn object at 0x7f87307716c0>.hess_f
E + where <matscipy.cauchy_born.CubicCauchyBorn object at 0x7f87307716c0> = <test_cauchy_born_corrector.TestPredictCauchyBornShifts testMethod=test_fit_taylor_model>.cb
test_cauchy_born_corrector.py:56: AssertionError
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