Deleted extract_all_simulation_subsections (using extract_section fro…

…m nomad.utils directly)

src/nomad_simulations/schema_packages/utils/__init__.py

@@ -1,6 +1,5 @@
 from .utils import (
     RussellSaundersState,
-    extract_all_simulation_subsections,
     get_composition,
     get_sibling_section,
     get_variables,

src/nomad_simulations/schema_packages/utils/utils.py

@@ -159,40 +159,3 @@ def get_composition(children_names: 'list[str]') -> str:
     children_count_tup = np.unique(children_names, return_counts=True)
     formula = ''.join([f'{name}({count})' for name, count in zip(*children_count_tup)])
     return formula if formula else None
-
-
-def extract_all_simulation_subsections(
-    archive: 'EntryArchive',
-    i_system: int = 0,
-    i_method: int = -1,
-    i_output: int = -1,
-) -> 'tuple[ModelSystem, ModelMethod, Outputs]':
-    """
-    Extracts the simulation sub-sections for `ModelSystem`, `ModelMethod`, and `Outputs` from the archive. The specific
-    element of the section returned is specified by the indices `i_system`, `i_method`, and `i_output`.
-
-    This utility function is useful when extracting the initial `ModelSystem` structure, the `ModelMethod` used in
-    the simulation, and the last `Outputs` section generated by the simulation.
-
-    Args:
-        archive (EntryArchive): The archive to extract the simulation sub-sections from.
-        i_system (int, optional): The index of the `ModelSystem` to extract. Defaults to 0.
-        i_method (int, optional): The index of the `ModelMethod` to extract. Defaults to -1.
-        i_output (int, optional): The index of the `Outputs` to extract. Defaults to -1.
-
-    Returns:
-        tuple[ModelSystem, ModelMethod, Outputs]: The extracted `ModelSystem`, `ModelMethod`, and `Outputs` sections.
-    """
-    if (
-        not archive.m_xpath('data.model_system')
-        or not archive.m_xpath('data.model_method')
-        or not archive.m_xpath('data.outputs')
-    ):
-        return None, None, None
-    try:
-        system = archive.data.model_system[i_system]
-        method = archive.data.model_method[i_method]
-        output = archive.data.outputs[i_output]
-        return system, method, output
-    except IndexError:
-        return None, None, None

tests/utils/test_utils.py

@@ -10,7 +10,6 @@
 )
 from nomad_simulations.schema_packages.outputs import Outputs
 from nomad_simulations.schema_packages.utils import (
-    extract_all_simulation_subsections,
     get_sibling_section,
     get_variables,
     is_not_representative,
@@ -89,82 +88,3 @@ def test_get_variables(variables: list, result: list, result_length: int):
     assert len(energies) == result_length
     for i, energy in enumerate(energies):  # asserting energies == result does not work
         assert energy.n_points == result[i].n_points
-
-
-@pytest.mark.parametrize(
-    'archive, subsection_indices, result',
-    [
-        # no data section
-        (
-            EntryArchive(),
-            [0, -1, -1],
-            [None, None, None],
-        ),
-        # no subsections
-        (
-            EntryArchive(data=Simulation()),
-            [0, -1, -1],
-            [None, None, None],
-        ),
-        # no model_method and outputs
-        (
-            EntryArchive(data=Simulation(model_system=[ModelSystem()])),
-            [0, -1, -1],
-            [None, None, None],
-        ),
-        # no outputs
-        (
-            EntryArchive(
-                data=Simulation(
-                    model_system=[ModelSystem()], model_method=[ModelMethod()]
-                )
-            ),
-            [0, -1, -1],
-            [None, None, None],
-        ),
-        # all subsections
-        (
-            EntryArchive(
-                data=Simulation(
-                    model_system=[ModelSystem()],
-                    model_method=[ModelMethod()],
-                    outputs=[Outputs()],
-                )
-            ),
-            [0, -1, -1],
-            [ModelSystem(), ModelMethod(), Outputs()],
-        ),
-        # wrong index for model_system
-        (
-            EntryArchive(
-                data=Simulation(
-                    model_system=[ModelSystem()],
-                    model_method=[ModelMethod()],
-                    outputs=[Outputs()],
-                )
-            ),
-            [2, -1, -1],
-            [None, None, None],
-        ),
-    ],
-)
-def test_extract_all_simulation_subsections(
-    archive: EntryArchive, subsection_indices: list, result: list
-):
-    """
-    Test the `extract_all_simulation_subsections` utility function.
-    """
-    system, method, output = extract_all_simulation_subsections(
-        archive=archive,
-        i_system=subsection_indices[0],
-        i_method=subsection_indices[1],
-        i_output=subsection_indices[2],
-    )
-    if result[0] is not None:
-        assert (
-            isinstance(system, ModelSystem)
-            and isinstance(method, ModelMethod)
-            and isinstance(output, Outputs)
-        )
-    else:
-        assert system == result[0] and method == result[1] and output == result[2]