Commit 9d28c018 authored by Lauri Himanen's avatar Lauri Himanen
Browse files

Fixed changes coming from renamed metainfos.

parent 6169bc3a
...@@ -78,7 +78,7 @@ class CommonMatcher(object): ...@@ -78,7 +78,7 @@ class CommonMatcher(object):
otherMetaInfo=["XC_functional", "self_interaction_correction_method"], otherMetaInfo=["XC_functional", "self_interaction_correction_method"],
forwardMatch=True, forwardMatch=True,
subMatchers=[ subMatchers=[
SM( " DFT\| Multiplicity\s+(?P<target_multiplicity>{})".format(self.regex_i)), SM( " DFT\| Multiplicity\s+(?P<spin_target_multiplicity>{})".format(self.regex_i)),
SM( " DFT\| Charge\s+(?P<total_charge>{})".format(self.regex_i)), SM( " DFT\| Charge\s+(?P<total_charge>{})".format(self.regex_i)),
SM( " DFT\| Self-interaction correction \(SIC\)\s+(?P<self_interaction_correction_method>[^\n]+)"), SM( " DFT\| Self-interaction correction \(SIC\)\s+(?P<self_interaction_correction_method>[^\n]+)"),
] ]
......
...@@ -136,7 +136,7 @@ class CP2KSinglePointParser(MainHierarchicalParser): ...@@ -136,7 +136,7 @@ class CP2KSinglePointParser(MainHierarchicalParser):
# Write the references to section_method and section_system # Write the references to section_method and section_system
backend.addValue('single_configuration_to_calculation_method_ref', self.section_method_index) backend.addValue('single_configuration_to_calculation_method_ref', self.section_method_index)
backend.addValue('single_configuration_calculation_to_system_description_ref', self.section_system_index) backend.addValue('single_configuration_calculation_to_system_ref', self.section_system_index)
#=========================================================================== #===========================================================================
# adHoc functions. Primarily these # adHoc functions. Primarily these
......
...@@ -297,7 +297,7 @@ class TestEnergyForce(unittest.TestCase): ...@@ -297,7 +297,7 @@ class TestEnergyForce(unittest.TestCase):
self.assertTrue(np.array_equal(atomic_forces, expected_result)) self.assertTrue(np.array_equal(atomic_forces, expected_result))
def test_atom_label(self): def test_atom_label(self):
atom_labels = self.results["atom_label"] atom_labels = self.results["atom_labels"]
expected_labels = np.array(8*["Si"]) expected_labels = np.array(8*["Si"])
self.assertTrue(np.array_equal(atom_labels, expected_labels)) self.assertTrue(np.array_equal(atom_labels, expected_labels))
...@@ -315,7 +315,7 @@ class TestEnergyForce(unittest.TestCase): ...@@ -315,7 +315,7 @@ class TestEnergyForce(unittest.TestCase):
self.assertEqual(n_atoms, 8) self.assertEqual(n_atoms, 8)
def test_atom_position(self): def test_atom_position(self):
atom_position = self.results["atom_position"] atom_position = self.results["atom_positions"]
expected_position = convert_unit(np.array([4.073023, 4.073023, 1.357674]), "angstrom") expected_position = convert_unit(np.array([4.073023, 4.073023, 1.357674]), "angstrom")
self.assertTrue(np.array_equal(atom_position[-1, :], expected_position)) self.assertTrue(np.array_equal(atom_position[-1, :], expected_position))
...@@ -345,7 +345,7 @@ class TestEnergyForce(unittest.TestCase): ...@@ -345,7 +345,7 @@ class TestEnergyForce(unittest.TestCase):
self.assertEqual(coordinate_filename, expected_coordinate) self.assertEqual(coordinate_filename, expected_coordinate)
def test_target_multiplicity(self): def test_target_multiplicity(self):
multiplicity = self.results["target_multiplicity"] multiplicity = self.results["spin_target_multiplicity"]
self.assertEqual(multiplicity, 1) self.assertEqual(multiplicity, 1)
def test_total_charge(self): def test_total_charge(self):
...@@ -357,7 +357,7 @@ class TestEnergyForce(unittest.TestCase): ...@@ -357,7 +357,7 @@ class TestEnergyForce(unittest.TestCase):
self.assertTrue(result) self.assertTrue(result)
def test_scf_dft_number_of_iterations(self): def test_scf_dft_number_of_iterations(self):
result = self.results["scf_dft_number_of_iterations"] result = self.results["number_of_scf_iterations"]
self.assertEqual(result, 10) self.assertEqual(result, 10)
def test_single_configuration_to_calculation_method_ref(self): def test_single_configuration_to_calculation_method_ref(self):
...@@ -365,7 +365,7 @@ class TestEnergyForce(unittest.TestCase): ...@@ -365,7 +365,7 @@ class TestEnergyForce(unittest.TestCase):
self.assertEqual(result, 0) self.assertEqual(result, 0)
def test_single_configuration_calculation_to_system_description_ref(self): def test_single_configuration_calculation_to_system_description_ref(self):
result = self.results["single_configuration_calculation_to_system_description_ref"] result = self.results["single_configuration_calculation_to_system_ref"]
self.assertEqual(result, 0) self.assertEqual(result, 0)
def test_stress_tensor(self): def test_stress_tensor(self):
......
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