feature/SOF 7265

express/properties/non_scalar/formation_energy_references.py

@@ -0,0 +1,15 @@
+from typing import Any
+
+from express.properties.non_scalar import NonScalarProperty
+
+
+class FormationEnergyReferencesFromContext(NonScalarProperty):
+    def __init__(self, name, parser, value: Any, *args, **kwargs):
+        super().__init__(name, parser, *args, **kwargs)
+        self.value = value
+
+    def _serialize(self):
+        return {
+            "name": self.name,
+            "value": self.value,
+        }

express/settings.py

@@ -19,6 +19,7 @@
         "reference": "express.properties.scalar.thermal_correction_to_enthalpy.ThermalCorrectionToEnthalpy"
     },
     "surface_energy": {"reference": "express.properties.scalar.scalar_property_context.ScalarPropertyFromContext"},
+    "formation_energy": {"reference": "express.properties.scalar.scalar_property_context.ScalarPropertyFromContext"},
     "reaction_energy_barrier": {"reference": "express.properties.scalar.reaction_energy_barrier.ReactionEnergyBarrier"},
     "valence_band_offset": {"reference": "express.properties.scalar.scalar_property_context.ScalarPropertyFromContext"},
 }
@@ -60,6 +61,9 @@
         "reference": "express.properties.non_scalar.two_dimensional_plot.average_potential_profile.AveragePotentialProfile"  # noqa: E501
     },
     "dielectric_tensor": {"reference": "express.properties.non_scalar.dielectric_tensor.DielectricTensor"},
+    "formation_energy_references": {
+        "reference": "express.properties.non_scalar.formation_energy_references.FormationEnergyReferencesFromContext"
+    },
     "hubbard_u": {"reference": "express.properties.non_scalar.hubbard_u.HubbardU"},
     "hubbard_v": {"reference": "express.properties.non_scalar.hubbard_v.HubbardV"},
     "hubbard_v_nn": {"reference": "express.properties.non_scalar.hubbard_v_nn.HubbardV_NN"},

pyproject.toml

@@ -17,7 +17,7 @@ classifiers = [
 dependencies = [
     "pymatgen>=2023.8.10",
     "ase>=3.17.0",
-    "mat3ra-esse>=2026.3.25.post0",
+    "mat3ra-esse @ git+https://github.com/Exabyte-io/esse.git@9d9ab4b9e3b62c44270dc390bc339052d973696e",
     "jarvis-tools>=2023.12.12",
     # To avoid module 'numpy.linalg._umath_linalg' has no attribute '_ilp64' in Colab
     "numpy>=1.24.4,<2",

tests/unit/properties/non_scalar/test_formation_energy_references.py

@@ -0,0 +1,29 @@
+from tests.unit import UnitTestBase
+from express.properties.non_scalar.formation_energy_references import FormationEnergyReferencesFromContext
+
+COMPOUND_TOTAL_ENERGY = -522.232
+COMPOUND_N_ATOMS = 4
+ROWS = [
+    {
+        "label": "SiC",
+        "total_energy": COMPOUND_TOTAL_ENERGY,
+        "n_atoms": COMPOUND_N_ATOMS,
+        "total_energy_per_atom": COMPOUND_TOTAL_ENERGY / COMPOUND_N_ATOMS,
+        "precision_value": 10,
+        "precision_metric": "KPPRA",
+    }
+]
+EXPECTED = {
+    "name": "formation_energy_references",
+    "value": {"rows": ROWS},
+}
+
+
+class FormationEnergyReferencesTest(UnitTestBase):
+    def test_formation_energy_references(self):
+        property_ = FormationEnergyReferencesFromContext(
+            "formation_energy_references",
+            None,
+            value={"rows": ROWS},
+        )
+        self.assertDeepAlmostEqual(property_.serialize_and_validate(), EXPECTED)

tests/unit/properties/scalar/test_formation_energy.py

@@ -0,0 +1,27 @@
+import unittest
+
+from mat3ra.esse import ESSE
+
+from tests.unit import UnitTestBase
+from express.properties.scalar.scalar_property_context import ScalarPropertyFromContext
+
+FORMATION_ENERGY = {"units": "eV/atom", "name": "formation_energy", "value": -0.123}
+FORMATION_ENERGY_VALUE = -0.123
+FORMATION_ENERGY_MANIFEST = ESSE().get_property_manifest("formation_energy")
+
+
+@unittest.skipUnless(
+    FORMATION_ENERGY_MANIFEST.get("defaults", {}).get("units"),
+    "formation_energy manifest defaults require a newer mat3ra-esse release",
+)
+class FormationEnergyTest(UnitTestBase):
+    def setUp(self):
+        super().setUp()
+
+    def tearDown(self):
+        super().tearDown()
+
+    def test_formation_energy(self):
+        parser = self.get_mocked_parser("formation_energy", FORMATION_ENERGY_VALUE)  # noqa : F841
+        property_ = ScalarPropertyFromContext("formation_energy", None, value=FORMATION_ENERGY_VALUE)
+        self.assertDeepAlmostEqual(property_.serialize_and_validate(), FORMATION_ENERGY)