started tutorial example

src/nomad_parser_vasp/parsers/xml_parser.py

@@ -1,17 +1,19 @@
-from nomad.datamodel.datamodel import (
-    EntryArchive,
-)
-from structlog.stdlib import (
-    BoundLogger,
-)
-
 import numpy as np
 from nomad.config import config
+from nomad.datamodel.datamodel import EntryArchive
 from nomad.parsing import MatchingParser
-from nomad_simulations.schema_packages.general import Simulation, Program
-from nomad_simulations.schema_packages.model_method import DFT, XCFunctional
-from nomad_simulations.schema_packages.model_system import ModelSystem, AtomicCell
 from nomad.parsing.file_parser.xml_parser import XMLParser
+from nomad_simulations.general import Program, Simulation
+from nomad_simulations.model_method import DFT, XCFunctional
+from nomad_simulations.model_system import AtomicCell, ModelSystem
+from nomad_simulations.outputs import Outputs
+from structlog.stdlib import BoundLogger
+
+from nomad_parser_vasp.schema_packages.vasp_schema import (
+    HartreeDCEnergy,
+    TotalEnergy,
+    XCdcEnergy,
+)
 
 configuration = config.get_plugin_entry_point(
     'nomad_parser_vasp.parsers:xml_entry_point'
@@ -83,3 +85,16 @@ def xml_get(path: str, slicer=slice(0, 1), fallback=None):
             archive.data.model_system.append(
                 ModelSystem(cell=[AtomicCell(positions=positions)])
             )
+
+        total_energy = xml_get("i[@name='e_fr_energy']", slice(-2, -1))
+        hartreedc = xml_get("i[@name='hartreedc']", slice(-2, -1))
+        xcdc = xml_get("i[@name='XCdc']", slice(-2, -1))
+
+        output = Outputs()
+        archive.simulation.outputs.append(output)
+        output.total_energy.append(TotalEnergy(value=total_energy * ureg.eV))
+
+        output.total_energy[0].contributions.append(
+            HartreeDCEnergy(value=hartreedc * ureg.eV)
+        )
+        output.total_energy[0].contributions.append(XCdcEnergy(value=xcdc * ureg.eV))

src/nomad_parser_vasp/schema_packages/vasp_schema.py

@@ -0,0 +1,51 @@
+from nomad.metainfo import MEnum, Quantity
+from nomad_simulations.properties.energies import EnergyContribution
+
+
+class DoubleCountingEnergy(EnergyContribution):
+    type = Quantity(
+        type=MEnum('double_counting'),
+    )
+
+    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
+        super().normalize(archive, logger)
+
+        if not self.type:
+            self.type = 'double_counting'
+
+
+class HartreeDCEnergy(DoubleCountingEnergy):
+    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
+        super().normalize(archive, logger)
+
+
+class XCdcEnergy(DoubleCountingEnergy):
+    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
+        super().normalize(archive, logger)
+
+
+class UnknownEnergy(EnergyContribution):
+    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
+        super().normalize(archive, logger)
+
+
+class TotalEnergy(nomad_simulations.schema_packages.properties.TotalEnergy):
+    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
+        super().normalize(archive, logger)
+
+        if not self.value:
+            return
+        if not self.contributions:
+            return
+
+        value = self.value
+        unknown_energy_exists = False
+        for contribution in self.contributions:
+            if not contribution.value:
+                continue
+            if contribution.name == 'UnknownEnergy':
+                unknown_energy_exists = True
+
+            value -= contribution.value
+        if not unknown_energy_exists:
+            self.contributions.append(UnknownEnergy(value=value))