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):
otherMetaInfo=["XC_functional", "self_interaction_correction_method"],
forwardMatch=True,
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\| Self-interaction correction \(SIC\)\s+(?P<self_interaction_correction_method>[^\n]+)"),
]
......
......@@ -136,7 +136,7 @@ class CP2KSinglePointParser(MainHierarchicalParser):
# 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_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
......
......@@ -297,7 +297,7 @@ class TestEnergyForce(unittest.TestCase):
self.assertTrue(np.array_equal(atomic_forces, expected_result))
def test_atom_label(self):
atom_labels = self.results["atom_label"]
atom_labels = self.results["atom_labels"]
expected_labels = np.array(8*["Si"])
self.assertTrue(np.array_equal(atom_labels, expected_labels))
......@@ -315,7 +315,7 @@ class TestEnergyForce(unittest.TestCase):
self.assertEqual(n_atoms, 8)
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")
self.assertTrue(np.array_equal(atom_position[-1, :], expected_position))
......@@ -345,7 +345,7 @@ class TestEnergyForce(unittest.TestCase):
self.assertEqual(coordinate_filename, expected_coordinate)
def test_target_multiplicity(self):
multiplicity = self.results["target_multiplicity"]
multiplicity = self.results["spin_target_multiplicity"]
self.assertEqual(multiplicity, 1)
def test_total_charge(self):
......@@ -357,7 +357,7 @@ class TestEnergyForce(unittest.TestCase):
self.assertTrue(result)
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)
def test_single_configuration_to_calculation_method_ref(self):
......@@ -365,7 +365,7 @@ class TestEnergyForce(unittest.TestCase):
self.assertEqual(result, 0)
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)
def test_stress_tensor(self):
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment