transfered changes from 28 to new structure

src/nomad_simulations/schema_packages/outputs.py

@@ -16,6 +16,7 @@
 # limitations under the License.
 #
 
+import numpy as np
 from typing import TYPE_CHECKING, List, Optional
 
 from nomad.datamodel.data import ArchiveSection
@@ -27,6 +28,7 @@
     from structlog.stdlib import BoundLogger
 
 from nomad_simulations.schema_packages.model_system import ModelSystem
+from nomad_simulations.model_method import ModelMethod
 from nomad_simulations.schema_packages.numerical_settings import SelfConsistency
 from nomad_simulations.schema_packages.physical_property import PhysicalProperty
 from nomad_simulations.schema_packages.properties import (
@@ -42,6 +44,9 @@
     HoppingMatrix,
     Permittivity,
     XASSpectrum,
+    TotalEnergy,
+    TotalForce,
+    Temperature,
 )
 
 
@@ -67,6 +72,15 @@ class Outputs(ArchiveSection):
         a_eln=ELNAnnotation(component='ReferenceEditQuantity'),
     )
 
+    model_method_ref = Quantity(
+        type=ModelMethod,
+        description="""
+        Reference to the `ModelMethod` section to which the output property references to
+        and on which the simulation is performed.
+        """,
+        a_eln=ELNAnnotation(component='ReferenceEditQuantity'),
+    )
+
     # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # #
     # List of properties
     # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # #
@@ -103,6 +117,12 @@ class Outputs(ArchiveSection):
 
     xas_spectra = SubSection(sub_section=XASSpectrum.m_def, repeats=True)
 
+    total_energy = SubSection(sub_section=TotalEnergy.m_def, repeats=True)
+
+    total_force = SubSection(sub_section=TotalForce.m_def, repeats=True)
+
+    temperature = SubSection(sub_section=Temperature.m_def, repeats=True)
+
     # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # #
     # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # #
 
@@ -284,3 +304,45 @@ def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
                     physical_property=phys_property,
                     logger=logger,
                 )
+
+class WorkflowOutputs(Outputs):
+    """
+    This section contains output properties that depend on a single system, but were
+    calculated as part of a workflow. Examples include geometry optimization and molecular dynamics.
+    """
+
+    step = Quantity(
+        type=np.int32,
+        description="""
+        The step number with respect to the workflow.
+        """,
+    )
+
+    # workflow_ref = Quantity(
+    #     type=SimulationWorkflow,
+    #     description="""
+    #     Reference to the `SelfConsistency` section that defines the numerical settings to converge the
+    #     output property.
+    #     """,
+    # )
+
+    def normalize(self, archive, logger) -> None:
+        super().normalize(archive, logger)
+
+
+class TrajectoryOutputs(WorkflowOutputs):
+    """
+    This section contains output properties that depend on a single system, but were
+    calculated as part of a workflow. Examples include geometry optimization and molecular dynamics.
+    """
+
+    time = Quantity(
+        type=np.float64,
+        unit='ps',
+        description="""
+        The elapsed simulated physical time since the start of the trajectory.
+        """,
+    )
+
+    def normalize(self, archive, logger) -> None:
+        super().normalize(archive, logger)

src/nomad_simulations/schema_packages/properties/__init__.py

@@ -18,7 +18,16 @@
 
 from .band_gap import ElectronicBandGap
 from .band_structure import ElectronicBandStructure, ElectronicEigenvalues
-from .energies import ChemicalPotential, FermiLevel
+from .energies import (
+    FermiLevel,
+    ChemicalPotential,
+    TotalEnergy,
+    Energy,
+    ClassicalEnergy,
+    QuantumEnergy,
+)
+from .forces import TotalForce, Force
+from .thermodynamics import Temperature
 from .fermi_surface import FermiSurface
 from .hopping_matrix import CrystalFieldSplitting, HoppingMatrix
 from .permittivity import Permittivity
@@ -28,4 +37,4 @@
     ElectronicDensityOfStates,
     SpectralProfile,
     XASSpectrum,
-)
+)