Restructured unit tests.

.gitignore

@@ -52,3 +52,12 @@ TAGS
 
 lib/
 env/
+
+# CP2K files
+*.inp
+*.wfn
+test/unittests/BASIS_SET
+test/unittests/GTH_POTENTIALS
+
+# Setuptools install folder
+parser/parser-cp2k/cp2kparser.egg-info/

test/unittests/cp2k_2.6.2/run_tests.py

@@ -58,45 +58,6 @@ class TestXCFunctional(unittest.TestCase):
         self.assertEqual(xc, "GGA_C_LYP_GGA_X_B88")
 
 
-#===============================================================================
-class TestSimulationCell(unittest.TestCase):
-
-    def test_from_output(self):
-        cell = get_result("cell/output_file", "simulation_cell")
-        n_vectors = cell.shape[0]
-        n_dim = cell.shape[1]
-        self.assertEqual(n_vectors, 3)
-        self.assertEqual(n_dim, 3)
-        expected_cell = convert_unit(np.array([[6, 0, 0], [0, 6, 0], [0, 0, 6]]), "angstrom")
-        self.assertTrue(np.array_equal(cell, expected_cell))
-
-
-#===============================================================================
-class TestNumberOfAtoms(unittest.TestCase):
-
-    def test_output_file(self):
-        n_atoms = get_result("particle_number/output_file", "number_of_atoms")
-        self.assertEqual(n_atoms, 2)
-
-
-#===============================================================================
-class TestAtomPosition(unittest.TestCase):
-
-    def test_output_file(self):
-        atom_position = get_result("atom_position/output_file", "atom_position")
-        expected_position = convert_unit(np.array([[2.5, 2.5, 2.5]]), "angstrom")
-        self.assertTrue(np.array_equal(atom_position, expected_position))
-
-
-#===============================================================================
-class TestAtomLabels(unittest.TestCase):
-
-    def test_output_file(self):
-        atom_labels = get_result("atom_label/output_file", "atom_label")
-        expected_labels = np.array(["Si"])
-        self.assertTrue(np.array_equal(atom_labels, expected_labels))
-
-
 #===============================================================================
 class TestSectionSCFIteration(unittest.TestCase):
 
@@ -114,12 +75,28 @@ class TestSectionSystemDescription(unittest.TestCase):
     results = get_results("section_system_description", "section_system_description")
 
     def test_atom_label(self):
-        for item in self.results.itervalues():
-            print item
-            print item.value
-        # atom_labels = self.results["atom_label"].value
-        # expected_labels = np.array(8*["Si"])
-        # self.assertTrue(np.array_equal(atom_labels, expected_labels))
+        atom_labels = self.results["atom_label"].value
+        expected_labels = np.array(8*["Si"])
+        self.assertTrue(np.array_equal(atom_labels, expected_labels))
+
+    def test_simulation_cell(self):
+        cell = self.results["simulation_cell"].value
+        n_vectors = cell.shape[0]
+        n_dim = cell.shape[1]
+        self.assertEqual(n_vectors, 3)
+        self.assertEqual(n_dim, 3)
+        expected_cell = convert_unit(np.array([[5.431, 0, 0], [0, 5.431, 0], [0, 0, 5.431]]), "angstrom")
+        self.assertTrue(np.array_equal(cell, expected_cell))
+
+    def test_number_of_atoms(self):
+        n_atoms = self.results["number_of_atoms"].value
+        self.assertEqual(n_atoms, 8)
+
+    def test_atom_position(self):
+        atom_position = self.results["atom_position"].value
+        expected_position = convert_unit(np.array([4.073023, 4.073023, 1.357674]), "angstrom")
+        self.assertTrue(np.array_equal(atom_position[-1, :], expected_position))
+
 
 #===============================================================================
 if __name__ == '__main__':
@@ -127,12 +104,8 @@ if __name__ == '__main__':
     logger.setLevel(logging.ERROR)
 
     suites = []
-    # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestXCFunctional))
-    # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSimulationCell))
-    # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestNumberOfAtoms))
-    # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestAtomPosition))
-    # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestAtomLabels))
-    # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSectionSCFIteration))
+    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestXCFunctional))
+    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSectionSCFIteration))
     suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSectionSystemDescription))
     alltests = unittest.TestSuite(suites)
     unittest.TextTestRunner(verbosity=0).run(alltests)