feature/SOF 7842

.gitignore

@@ -62,6 +62,7 @@ coverage.xml
 
 # Django stuff:
 *.log
+!tests/fixtures/nwchem/test-002/*.log
 local_settings.py
 
 # Flask stuff:

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

@@ -63,3 +63,39 @@ def lumo_energy(self, text):
             float | None
         """
         return self._general_output_parser(text, **settings.REGEX["lumo_energy"])
+
+    def zero_point_energy(self, text):
+        """
+        Extracts zero point energy.
+
+        Args:
+            text (str): text to extract data from.
+
+        Returns:
+            float | None
+        """
+        return self._general_output_parser(text, **settings.REGEX["zero_point_energy"])
+
+    def thermal_correction_to_energy(self, text):
+        """
+        Extracts thermal correction to energy.
+
+        Args:
+            text (str): text to extract data from.
+
+        Returns:
+            float | None
+        """
+        return self._general_output_parser(text, **settings.REGEX["thermal_correction_to_energy"])
+
+    def thermal_correction_to_enthalpy(self, text):
+        """
+        Extracts thermal correction to enthalpy.
+
+        Args:
+            text (str): text to extract data from.
+
+        Returns:
+            float | None
+        """
+        return self._general_output_parser(text, **settings.REGEX["thermal_correction_to_enthalpy"])

express/parsers/apps/nwchem/parser.py

@@ -19,6 +19,10 @@ def __init__(self, *args, **kwargs):
         self.stdout_file = self.kwargs["stdout_file"]
         self.txt_parser = NwchemTXTParser(self.work_dir)
 
+    @staticmethod
+    def _kcal_per_mol_to_ev(value):
+        return value * Constant.kcal / Constant._Nav
+
     def total_energy(self):
         """
         Returns total energy.
@@ -65,6 +69,31 @@ def lumo_energy(self):
         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 zero_point_energy(self):
+        """
+        Returns zero point energy.
+
+        Reference:
+            NWChem zero-point correction is printed in kcal/mol and converted to eV in this method.
+        """
+        zero_point_energy = self.txt_parser.zero_point_energy(self._get_file_content(self.stdout_file))
+        return None if zero_point_energy is None else self._kcal_per_mol_to_ev(zero_point_energy)
+
+    def thermal_correction_to_energy(self):
+        """
+        Returns thermal correction to energy.
+
+        Reference:
+            NWChem thermochemistry correction is parsed directly in kcal/mol.
+        """
+        return self.txt_parser.thermal_correction_to_energy(self._get_file_content(self.stdout_file))
+
+    def thermal_correction_to_enthalpy(self):
+        """
+        Returns thermal correction to enthalpy.
+        """
+        return self.txt_parser.thermal_correction_to_enthalpy(self._get_file_content(self.stdout_file))
+
     def _is_nwchem_output_file(self, path):
         """
         Checks whether the given file is nwchem output file.

express/parsers/apps/nwchem/settings.py

@@ -8,6 +8,21 @@
     "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"},
+    "zero_point_energy": {
+        "regex": COMMON_REGEX.format("Zero-Point correction to Energy"),
+        "occurrences": -1,
+        "output_type": "float",
+    },
+    "thermal_correction_to_energy": {
+        "regex": COMMON_REGEX.format("Thermal correction to Energy"),
+        "occurrences": -1,
+        "output_type": "float",
+    },
+    "thermal_correction_to_enthalpy": {
+        "regex": COMMON_REGEX.format("Thermal correction to Enthalpy"),
+        "occurrences": -1,
+        "output_type": "float",
+    },
 }
 TOTAL_ENERGY_CONTRIBUTIONS = {
     "one_electron": {"regex": COMMON_REGEX.format("One electron energy"), "occurrences": -1, "output_type": "float"},

express/properties/scalar/thermal_correction_to_energy.py

@@ -0,0 +1,11 @@
+from express.properties.scalar import ScalarProperty
+
+
+class ThermalCorrectionToEnergy(ScalarProperty):
+    """
+    Thermal correction to energy property class.
+    """
+
+    def __init__(self, name, parser, *args, **kwargs):
+        super(ThermalCorrectionToEnergy, self).__init__(name, parser, *args, **kwargs)
+        self.value = self.parser.thermal_correction_to_energy()

express/properties/scalar/thermal_correction_to_enthalpy.py

@@ -0,0 +1,11 @@
+from express.properties.scalar import ScalarProperty
+
+
+class ThermalCorrectionToEnthalpy(ScalarProperty):
+    """
+    Thermal correction to enthalpy property class.
+    """
+
+    def __init__(self, name, parser, *args, **kwargs):
+        super(ThermalCorrectionToEnthalpy, self).__init__(name, parser, *args, **kwargs)
+        self.value = self.parser.thermal_correction_to_enthalpy()

express/settings.py

@@ -12,6 +12,12 @@
     "elemental_ratio": {"reference": "express.properties.scalar.elemental_ratio.ElementalRatio"},
     "p-norm": {"reference": "express.properties.scalar.p_norm.PNorm"},
     "zero_point_energy": {"reference": "express.properties.scalar.zero_point_energy.ZeroPointEnergy"},
+    "thermal_correction_to_energy": {
+        "reference": "express.properties.scalar.thermal_correction_to_energy.ThermalCorrectionToEnergy"
+    },
+    "thermal_correction_to_enthalpy": {
+        "reference": "express.properties.scalar.thermal_correction_to_enthalpy.ThermalCorrectionToEnthalpy"
+    },
     "surface_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"},

tests/fixtures/nwchem/references.py

@@ -6,6 +6,9 @@
 TOTAL_ENERGY = -2079.18666382721904
 HOMO_ENERGY = -12.800485418916242
 LUMO_ENERGY = 3.1242763921882197
+ZERO_POINT_ENERGY = 0.5748347036575007
+THERMAL_CORRECTION_TO_ENERGY = 15.033
+THERMAL_CORRECTION_TO_ENTHALPY = 15.626
 
 TOTAL_ENERGY_CONTRIBUTION = {
     "one_electron": {"name": "one_electron", "value": -3350.531714067630674},