feature/SOF 7841

express/parsers/apps/nwchem/formats/txt.py

@@ -39,3 +39,27 @@ def total_energy_contributions(self, text):
             if value is not None:
                 energy_contributions.update({contribution: {"name": contribution, "value": value}})
         return energy_contributions
+
+    def homo_energy(self, text):
+        """
+        Extracts HOMO energy.
+
+        Args:
+            text (str): text to extract data from.
+
+        Returns:
+            float | None
+        """
+        return self._general_output_parser(text, **settings.REGEX["homo_energy"])
+
+    def lumo_energy(self, text):
+        """
+        Extracts LUMO energy.
+
+        Args:
+            text (str): text to extract data from.
+
+        Returns:
+            float | None
+        """
+        return self._general_output_parser(text, **settings.REGEX["lumo_energy"])

express/parsers/apps/nwchem/parser.py

@@ -45,6 +45,26 @@ def total_energy_contributions(self):
                     value1[key2] = value2 * Constant.HARTREE
         return energy_contributions
 
+    def homo_energy(self):
+        """
+        Returns HOMO energy.
+
+        Reference:
+            NWChem orbital energies are defaulted to hartrees and are converted to eV in this method.
+        """
+        homo_energy = self.txt_parser.homo_energy(self._get_file_content(self.stdout_file))
+        return None if homo_energy is None else Constant.HARTREE * homo_energy
+
+    def lumo_energy(self):
+        """
+        Returns LUMO energy.
+
+        Reference:
+            NWChem orbital energies are defaulted to hartrees and are converted to eV in this method.
+        """
+        lumo_energy = self.txt_parser.lumo_energy(self._get_file_content(self.stdout_file))
+        return None if lumo_energy is None else Constant.HARTREE * lumo_energy
+
     def _is_nwchem_output_file(self, path):
         """
         Checks whether the given file is nwchem output file.

express/parsers/apps/nwchem/settings.py

@@ -4,7 +4,11 @@
 DOUBLE_REGEX = GENERAL_REGEX.double_number
 NWCHEM_OUTPUT_FILE_REGEX = "Northwest Computational Chemistry Package"
 
-REGEX = {"total_energy": {"regex": COMMON_REGEX.format("Total DFT energy"), "occurrences": -1, "output_type": "float"}}
+REGEX = {
+    "total_energy": {"regex": COMMON_REGEX.format("Total DFT energy"), "occurrences": -1, "output_type": "float"},
+    "homo_energy": {"regex": COMMON_REGEX.format("HOMO"), "occurrences": -1, "output_type": "float"},
+    "lumo_energy": {"regex": COMMON_REGEX.format("LUMO"), "occurrences": -1, "output_type": "float"},
+}
 TOTAL_ENERGY_CONTRIBUTIONS = {
     "one_electron": {"regex": COMMON_REGEX.format("One electron energy"), "occurrences": -1, "output_type": "float"},
     "coulomb": {"regex": COMMON_REGEX.format("Coulomb Energy"), "occurrences": -1, "output_type": "float"},

express/properties/scalar/homo_energy.py

@@ -0,0 +1,11 @@
+from express.properties.scalar import ScalarProperty
+
+
+class HOMOEnergy(ScalarProperty):
+    """
+    The highest occupied molecular orbital energy.
+    """
+
+    def __init__(self, name, parser, *args, **kwargs):
+        super(HOMOEnergy, self).__init__(name, parser, *args, **kwargs)
+        self.value = self.parser.homo_energy()

express/properties/scalar/lumo_energy.py

@@ -0,0 +1,11 @@
+from express.properties.scalar import ScalarProperty
+
+
+class LUMOEnergy(ScalarProperty):
+    """
+    The lowest unoccupied molecular orbital energy.
+    """
+
+    def __init__(self, name, parser, *args, **kwargs):
+        super(LUMOEnergy, self).__init__(name, parser, *args, **kwargs)
+        self.value = self.parser.lumo_energy()

express/settings.py

@@ -3,6 +3,8 @@
 SCALAR_PROPERTIES_MANIFEST = {
     "total_energy": {"reference": "express.properties.scalar.total_energy.TotalEnergy"},
     "fermi_energy": {"reference": "express.properties.scalar.fermi_energy.FermiEnergy"},
+    "homo_energy": {"reference": "express.properties.scalar.homo_energy.HOMOEnergy"},
+    "lumo_energy": {"reference": "express.properties.scalar.lumo_energy.LUMOEnergy"},
     "pressure": {"reference": "express.properties.scalar.pressure.Pressure"},
     "total_force": {"reference": "express.properties.scalar.total_force.TotalForce"},
     "volume": {"reference": "express.properties.scalar.volume.Volume"},

pyproject.toml

@@ -18,7 +18,7 @@ dependencies = [
     "munch==2.5.0",
     "pymatgen>=2023.8.10",
     "ase>=3.17.0",
-    "mat3ra-esse>=2026.1.23",
+    "mat3ra-esse>=2026.3.25.post0",
     "jarvis-tools>=2023.12.12",
     # To avoid module 'numpy.linalg._umath_linalg' has no attribute '_ilp64' in Colab
     "numpy>=1.24.4,<2",

tests/fixtures/nwchem/references.py

@@ -4,6 +4,8 @@
 All reference energies are in eV.
 """
 TOTAL_ENERGY = -2079.18666382721904
+HOMO_ENERGY = -12.800485418916242
+LUMO_ENERGY = 3.1242763921882197
 
 TOTAL_ENERGY_CONTRIBUTION = {
     "one_electron": {"name": "one_electron", "value": -3350.531714067630674},

tests/integration/parsers/apps/nwchem/test_parser.py

@@ -15,5 +15,11 @@ def tearDown(self):
     def test_nwchem_total_energy(self):
         self.assertAlmostEqual(self.parser.total_energy(), TOTAL_ENERGY, places=2)
 
+    def test_nwchem_homo_energy(self):
+        self.assertAlmostEqual(self.parser.homo_energy(), HOMO_ENERGY, places=2)
+
+    def test_nwchem_lumo_energy(self):
+        self.assertAlmostEqual(self.parser.lumo_energy(), LUMO_ENERGY, places=2)
+
     def test_nwchem_total_energy_contributions(self):
         self.assertDeepAlmostEqual(self.parser.total_energy_contributions(), TOTAL_ENERGY_CONTRIBUTION, places=2)

tests/manifest.yaml

@@ -2,6 +2,14 @@ test_nwchem_total_energy:
   workDir: fixtures/nwchem/test-001
   stdoutFile: fixtures/nwchem/test-001/nwchem-total-energy.log
 
+test_nwchem_homo_energy:
+  workDir: fixtures/nwchem/test-001
+  stdoutFile: fixtures/nwchem/test-001/nwchem-total-energy.log
+
+test_nwchem_lumo_energy:
+  workDir: fixtures/nwchem/test-001
+  stdoutFile: fixtures/nwchem/test-001/nwchem-total-energy.log
+
 test_nwchem_total_energy_contributions:
   workDir: fixtures/nwchem/test-001
   stdoutFile: fixtures/nwchem/test-001/nwchem-total-energy.log

tests/unit/properties/scalar/test_homo_energy.py

@@ -0,0 +1,17 @@
+from tests.unit import UnitTestBase
+from express.properties.scalar.homo_energy import HOMOEnergy
+
+HOMO_ENERGY = {"units": "eV", "name": "homo_energy", "value": 1}
+
+
+class HOMOEnergyTest(UnitTestBase):
+    def setUp(self):
+        super(HOMOEnergyTest, self).setUp()
+
+    def tearDown(self):
+        super(HOMOEnergyTest, self).setUp()
+
+    def test_homo_energy(self):
+        parser = self.get_mocked_parser("homo_energy", 1)
+        property_ = HOMOEnergy("homo_energy", parser)
+        self.assertDeepAlmostEqual(property_.serialize_and_validate(), HOMO_ENERGY)

tests/unit/properties/scalar/test_lumo_energy.py

@@ -0,0 +1,17 @@
+from tests.unit import UnitTestBase
+from express.properties.scalar.lumo_energy import LUMOEnergy
+
+LUMO_ENERGY = {"units": "eV", "name": "lumo_energy", "value": 1}
+
+
+class LUMOEnergyTest(UnitTestBase):
+    def setUp(self):
+        super(LUMOEnergyTest, self).setUp()
+
+    def tearDown(self):
+        super(LUMOEnergyTest, self).setUp()
+
+    def test_lumo_energy(self):
+        parser = self.get_mocked_parser("lumo_energy", 1)
+        property_ = LUMOEnergy("lumo_energy", parser)
+        self.assertDeepAlmostEqual(property_.serialize_and_validate(), LUMO_ENERGY)