Tests

tests/test_energies.py

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+import numpy as np
+import pytest
+
+from openqdc.datasets.energies import AtomEnergies, AtomEnergy
+from openqdc.methods import PotentialMethod
+
+
+class Container:
+    __name__ = "container"
+    __energy_methods__ = [PotentialMethod.WB97M_D3BJ_DEF2_TZVPPD]
+    energy_methods = [str(PotentialMethod.WB97M_D3BJ_DEF2_TZVPPD)]
+    refit_e0s = True
+
+    def __init__(self, energy_type="formation"):
+        self.energy_type = energy_type
+
+
+@pytest.fixture
+def physical_energies():
+    dummy = Container()
+    return AtomEnergies(dummy)
+
+
+def test_atom_energies_object(physical_energies):
+    assert isinstance(physical_energies, AtomEnergies)
+
+
+def test_indexing(physical_energies):
+    assert isinstance(physical_energies[6], AtomEnergy)
+    assert isinstance(physical_energies[(6, 1)], AtomEnergy)
+    assert isinstance(physical_energies[6, 1], AtomEnergy)
+    assert isinstance(physical_energies[("C", 1)], AtomEnergy)
+    assert isinstance(physical_energies["C", 1], AtomEnergy)
+    assert physical_energies[("C", 1)] == physical_energies[(6, 1)]
+    assert not physical_energies[("Cl", -2)] == physical_energies[(6, 1)]
+    with pytest.raises(KeyError):
+        physical_energies[("Cl", -6)]
+
+
+def test_matrix(physical_energies):
+    matrix = physical_energies.e0s_matrix
+    assert len(matrix) == 1
+    assert isinstance(matrix, np.ndarray)
+    assert np.any(matrix)