Add unit tests

llm_compmat/tools/interface.py

@@ -131,6 +131,9 @@ def get_element_property_mendeleev(chemical_symbol: str, property: str) -> str:
     if hasattr(elem, property):
         property_value = getattr(elem, property)
         unit = property_units.get(property, '')
-        return f"{property_value} {unit}"
+        if unit != "":
+            return f"{property_value} {unit}"
+        else:
+            return str(property_value)
     else:
         return f"Property '{property}' is not available for the element '{chemical_symbol}'."

tests/test_interface.py

@@ -0,0 +1,71 @@
+from unittest import TestCase
+import numpy as np
+from llm_compmat.tools.interface import (
+    get_equilibrium_lattice,
+    get_bulk_modulus,
+    get_equilibrium_volume,
+    get_experimental_elastic_property_wikipedia,
+    get_element_property_mendeleev,
+)
+
+
+class TestInterfaceEMT(TestCase):
+    @classmethod
+    def setUpClass(cls):
+        cls.calculator_str = "emt"
+        cls.structure = get_equilibrium_lattice.invoke({"chemical_symbol": "Al", "calculator_str": cls.calculator_str})
+
+    def test_structure(self):
+        self.assertTrue(np.all(np.isclose(self.structure.positions, [[0.0, 0.0, 0.0]])))
+        self.assertEqual(self.structure.numbers, [13])
+        self.assertTrue(all(self.structure.pbc))
+        self.assertAlmostEqual(np.linalg.det(self.structure.cell), 15.931389072530033)
+
+    def test_bulk_modulus(self):
+        b0 = get_bulk_modulus.invoke({"atom_dict": self.structure, "calculator_str": self.calculator_str})
+        self.assertAlmostEqual(b0, 39.518515298270835)
+
+    def test_equilibrium_volume(self):
+        v0 = get_equilibrium_volume.invoke({"atom_dict": self.structure, "calculator_str": self.calculator_str})
+        self.assertAlmostEqual(v0, 15.931553356465589)
+
+
+class TestInterfaceMace(TestCase):
+    @classmethod
+    def setUpClass(cls):
+        cls.calculator_str = "mace"
+        cls.structure = get_equilibrium_lattice.invoke({"chemical_symbol": "Al", "calculator_str": cls.calculator_str})
+
+    def test_structure(self):
+        self.assertTrue(np.all(np.isclose(self.structure.positions, [[0.0, 0.0, 0.0]])))
+        self.assertEqual(self.structure.numbers, [13])
+        self.assertTrue(all(self.structure.pbc))
+        self.assertAlmostEqual(np.linalg.det(self.structure.cell), 16.73685817365007)
+
+    def test_bulk_modulus(self):
+        b0 = get_bulk_modulus.invoke({"atom_dict": self.structure, "calculator_str": self.calculator_str})
+        self.assertAlmostEqual(b0, 63.86053931471149)
+
+    def test_equilibrium_volume(self):
+        v0 = get_equilibrium_volume.invoke({"atom_dict": self.structure, "calculator_str": self.calculator_str})
+        self.assertAlmostEqual(v0, 16.73677698606934)
+
+
+class TestExperimentalReference(TestCase):
+#     def test_wikipedia(self):
+#         self.assertAlmostEqual(
+#             get_experimental_elastic_property_wikipedia.invoke({"chemical_symbol": "Al", "property": "youngs_modulus"}),
+#             70.0)
+#         self.assertAlmostEqual(
+#             get_experimental_elastic_property_wikipedia.invoke({"chemical_symbol": "Al", "property": "poissons_ratio"}),
+#             0.35)
+#         self.assertAlmostEqual(
+#             get_experimental_elastic_property_wikipedia.invoke({"chemical_symbol": "Al", "property": "bulk_modulus"}),
+#             76.0)
+#         self.assertAlmostEqual(
+#             get_experimental_elastic_property_wikipedia.invoke({"chemical_symbol": "Al", "property": "shear_modulus"}),
+#             26.0)
+
+    def test_mendeleev(self):
+        self.assertEqual(get_element_property_mendeleev.invoke({"chemical_symbol": "Al", "property": "atomic_number"}), "13")
+