Initial Work on Reading Crystal and Creation Gaussian Input

2022-12-26 06:49:14 -03:00
parent 787d17eccd
commit 3716017cb0
30 changed files with 3262 additions and 852 deletions
--- a/tests/shared/system/test_crystal.py
+++ b/tests/shared/system/test_crystal.py
@@ -0,0 +1,102 @@
+import unittest
+
+from crystalpol.shared.system.atom import Atom
+from crystalpol.shared.system.crystal import Crystal
+from crystalpol.shared.system.molecule import Molecule
+
+
+class TestCrystal(unittest.TestCase):
+    def test_class_instantiation(self):
+        # Note that this is not a valid crystal
+        crystal_structure = [
+            ['H']
+        ]
+
+        crystal = Crystal(crystal_structure)
+
+        self.assertIsInstance(crystal, Crystal)
+
+    def test_is_valid_cell(self):
+        crystal_structure = [
+            ['H ']
+        ]
+
+        crystal = Crystal(crystal_structure)
+
+        molecule = Molecule("TESTE")
+        molecule.add_atom(
+            Atom(
+                na=1,
+                rx=0,
+                ry=0,
+                rz=0,
+            )
+        )
+
+        self.assertTrue(crystal._is_valid_cell([molecule]))
+
+        molecule.add_atom(
+            Atom(
+                na=1,
+                rx=0,
+                ry=0,
+                rz=0,
+            )
+        )
+
+        self.assertFalse(crystal._is_valid_cell([molecule]))
+
+    def test_add_cell(self):
+        # Note that this is not a valid crystal
+        crystal_structure = [
+            ['H ']
+        ]
+
+        crystal = Crystal(crystal_structure)
+
+        molecule = Molecule("TESTE")
+        molecule.add_atom(
+            Atom(
+                na=1,
+                rx=0,
+                ry=0,
+                rz=0,
+            )
+        )
+
+        crystal.add_cell([molecule])
+
+        self.assertIsInstance(crystal, Crystal)
+
+    def test_add_cell_raises_exception(self):
+        # Note that this is not a valid crystal
+        crystal_structure = [
+            ['H ']
+        ]
+
+        crystal = Crystal(crystal_structure)
+
+        molecule = Molecule("TESTE")
+        molecule.add_atom(
+            Atom(
+                na=1,
+                rx=0,
+                ry=0,
+                rz=0,
+            )
+        )
+        molecule.add_atom(
+            Atom(
+                na=1,
+                rx=0,
+                ry=0,
+                rz=0,
+            )
+        )
+
+        with self.assertRaises(ValueError):
+            crystal.add_cell([molecule])
+
+
+if __name__ == '__main__':
+    unittest.main()