Move to new materials package (#4059)

* initial neutronics

* 🚚 Initial structural

* 🚚 Remove move

* OperationalCondition -> OperationalConditions

Co-authored-by: CoronelBuendia <[email protected]>

* fix tests

* 🐛 Fix renaming

* ➕ Add matproplib dep

* ✨ Caching fixes

* 🐛 Missed void names

* Li enrichment workaround

* minor

* still at a loss...

* match eufoer and tungsten

* ruff a bit

* replace packing fraction

* 🚨 Fix pre commit issues

* Updated dependencies in requirements files [skip dependency]

* 🔥 Remove old materials example

* 🔥 Remove coil support stuff

* 🐛 Fix opt example

* 🎨 Docs moaning

* material fixes

---------

Co-authored-by: CoronelBuendia <[email protected]>
Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>

Author: 3 people

bluemira/base/builder.py

@@ -22,9 +22,10 @@
 from bluemira.utilities.plot_tools import set_component_view
 
 if TYPE_CHECKING:
+    from matproplib.material import Material
+
     from bluemira.base.components import ComponentT
     from bluemira.base.parameter_frame.typed import ParameterFrameLike
-    from bluemira.materials.material import Material
 
 BuildConfig: TypeAlias = dict[str, Union[int, float, str, "BuildConfig"]]
 """

bluemira/base/components.py

@@ -21,8 +21,9 @@
 from bluemira.display.plotter import Plottable
 
 if TYPE_CHECKING:
+    from matproplib.material import Material
+
     from bluemira.geometry.base import BluemiraGeoT
-    from bluemira.materials.material import Material
 
 
 ComponentT = TypeVar("ComponentT", bound="Component")

bluemira/base/tools.py

@@ -16,6 +16,7 @@
 from functools import wraps
 from typing import TYPE_CHECKING, Any, TypeVar, TypedDict
 
+from matproplib.library.fluids import Void
 from typing_extensions import NotRequired
 
 from bluemira.base.components import (
@@ -37,13 +38,14 @@
     save_cad,
     serialise_shape,
 )
-from bluemira.materials.material import Material, Void
 from bluemira.radiation_transport.neutronics.dagmc import save_cad_to_dagmc
 
 if TYPE_CHECKING:
     from collections.abc import Callable, Iterable
     from pathlib import Path
 
+    from matproplib.material import Material
+
     import bluemira.codes._freecadapi as cadapi
     from bluemira.base.reactor import ComponentManager
 

bluemira/builders/thermal_shield.py

@@ -38,7 +38,7 @@
     make_polygon,
     offset_wire,
 )
-from bluemira.materials.cache import Void
+from bluemira.materials.basic import vacuum_void
 
 if TYPE_CHECKING:
     from bluemira.base.builder import BuildConfig
@@ -128,7 +128,7 @@ def build_xz(self, koz: BluemiraWire) -> tuple[PhysicalComponent, ...]:
 
         vvts = PhysicalComponent(self.VVTS, vvts_face)
         vvts_void = PhysicalComponent(
-            self.VOID, BluemiraFace(vvts_face.boundary[1]), material=Void("vacuum")
+            self.VOID, BluemiraFace(vvts_face.boundary[1]), material=vacuum_void
         )
 
         apply_component_display_options(vvts, color=BLUE_PALETTE["TS"][0])
@@ -166,10 +166,7 @@ def build_xyz(
             self.params.n_TF.value,
             [BLUE_PALETTE["TS"][0], (0, 0, 0)],
             degree,
-            material=[
-                self.get_material(self.VVTS),
-                Void("vacuum"),
-            ],
+            material=[self.get_material(self.VVTS), vacuum_void],
         )
 
 
@@ -297,7 +294,7 @@ def build_xz(
 
         cryostat_ts = PhysicalComponent(self.CRYO_TS, cts)
         cryostat_ts_void = PhysicalComponent(
-            self.VOID, cts_void_face, material=Void("vacuum")
+            self.VOID, cts_void_face, material=vacuum_void
         )
 
         apply_component_display_options(cryostat_ts, color=BLUE_PALETTE["TS"][0])
@@ -329,8 +326,5 @@ def build_xyz(
             [BLUE_PALETTE["TS"][0], (0, 0, 0)],
             degree,
             enable_sectioning=True,
-            material=[
-                self.get_material(self.CRYO_TS),
-                Void("vacuum"),
-            ],
+            material=[self.get_material(self.CRYO_TS), vacuum_void],
         )

bluemira/builders/tools.py

@@ -42,11 +42,12 @@
 if TYPE_CHECKING:
     from collections.abc import Iterable
 
+    from matproplib.material import Material
+
     from bluemira.base.components import ComponentT
     from bluemira.geometry.base import BluemiraGeoT
     from bluemira.geometry.solid import BluemiraSolid
     from bluemira.geometry.wire import BluemiraWire
-    from bluemira.materials.material import Material
 
 __all__ = [
     "apply_component_display_options",

bluemira/codes/openmc/material.py

@@ -16,6 +16,8 @@
 if TYPE_CHECKING:
     from pathlib import Path
 
+    from matproplib.conditions import OperationalConditions
+
     from bluemira.radiation_transport.neutronics.materials import NeutronicsMaterials
 
 
@@ -75,10 +77,12 @@ class MaterialsLibrary:
     rad_shield: openmc.Material
 
     @classmethod
-    def from_neutronics_materials(cls, materials_lib: NeutronicsMaterials):
+    def from_neutronics_materials(
+        cls, materials_lib: NeutronicsMaterials, op_cond: OperationalConditions
+    ):
         """Initialise from neutronics materials"""  # noqa: DOC201
         return cls(**{
-            field.name: getattr(materials_lib, field.name).to_openmc_material()
+            field.name: getattr(materials_lib, field.name).convert("openmc", op_cond)
             for field in fields(materials_lib)
         })
 

bluemira/codes/openmc/output.py

@@ -116,6 +116,7 @@ def from_run(
         vessel_power, vessel_power_err = cls._load_filter_power_err(
             statepoint, src_rate, "vacuum vessel power"
         )
+        dpa_coefs = DPACoefficients()  # default assumes iron (Fe) is used.
 
         return cls(
             universe=universe,
@@ -135,7 +136,7 @@ def from_run(
             vessel_power=vessel_power,
             vessel_power_err=vessel_power_err,
             neutron_wall_load=cls._load_neutron_wall_loading(
-                statepoint, cell_names, cell_vols, src_rate
+                statepoint, cell_names, cell_vols, src_rate, dpa_coefs
             ),
             photon_heat_flux=cls._load_photon_heat_flux(
                 statepoint, cell_names, cell_vols, src_rate
@@ -259,20 +260,21 @@ def _load_heating(cls, statepoint, mat_names, src_rate):
         return cls._convert_dict_contents(hdf)
 
     @classmethod
-    def _load_neutron_wall_loading(cls, statepoint, cell_names, cell_vols, src_rate):
+    def _load_neutron_wall_loading(
+        cls, statepoint, cell_names, cell_vols, src_rate, dpa_coefs
+    ):
         """Load the neutron wall load dataframe"""
-        dfa_coefs = DPACoefficients()  # default assumes iron (Fe) is used.
         n_wl_df = cls._load_dataframe_from_statepoint(
             statepoint, "neutron flux in every cell"
         )
         n_wl_df["cell_name"] = n_wl_df["cell"].map(cell_names)
         n_wl_df["vol (m^3)"] = n_wl_df["cell"].map(cell_vols)
         total_displacements_per_second = (
-            n_wl_df["mean"] * dfa_coefs.displacements_per_damage_eV * src_rate
+            n_wl_df["mean"] * dpa_coefs.displacements_per_damage_eV * src_rate
         )  # "mean" has units "eV per source particle"
         # total number of atomic displacements per second in the cell.
         num_atoms_in_cell = n_wl_df["vol (m^3)"] * raw_uc(
-            dfa_coefs.atoms_per_cc, "1/cm^3", "1/m^3"
+            dpa_coefs.atoms_per_cc, "1/cm^3", "1/m^3"
         )
         n_wl_df["dpa/fpy"] = raw_uc(
             total_displacements_per_second.to_numpy() / num_atoms_in_cell.to_numpy(),

bluemira/codes/openmc/solver.py

@@ -13,7 +13,7 @@
 from enum import auto
 from operator import attrgetter
 from pathlib import Path
-from typing import Literal, TypeAlias
+from typing import TYPE_CHECKING, Literal, TypeAlias
 
 import numpy as np
 import openmc
@@ -44,6 +44,9 @@
 from bluemira.codes.openmc.tallying import filter_cells
 from bluemira.equilibria.equilibrium import Equilibrium
 
+if TYPE_CHECKING:
+    from matproplib.conditions import OperationalConditions
+
 
 class OpenMCRunModes(BaseRunMode):
     """OpenMC run modes"""
@@ -436,6 +439,7 @@ def __init__(
         neutronics_pre_cell_model,
         eq: Equilibrium,
         source: NeutronSourceCreator,
+        op_cond: OperationalConditions,
         tally_function: TALLY_FUNCTION_TYPE | None = None,
     ):
         self.params = make_parameter_frame(params, self.param_cls)
@@ -448,7 +452,7 @@ def __init__(
 
         self.pre_cell_model = neutronics_pre_cell_model
         self.materials = MaterialsLibrary.from_neutronics_materials(
-            self.pre_cell_model.material_library
+            self.pre_cell_model.material_library, op_cond
         )
 
         self.cell_arrays = make_cell_arrays(

bluemira/codes/wrapper.py

@@ -15,6 +15,8 @@
 from bluemira.codes.utilities import get_code_interface
 
 if TYPE_CHECKING:
+    from matproplib.conditions import OperationalConditions
+
     from bluemira.base.builder import BuildConfig
     from bluemira.base.parameter_frame import Parameter as ParameterFrame
     from bluemira.codes._typing import TransportSolver
@@ -95,6 +97,7 @@ def neutronics_code_solver(
     neutronics_model,
     eq: Equilibrium,
     source: NeutronSourceCreator,
+    op_cond: OperationalConditions,
     tally_function=None,
     module: str = "OPENMC",
 ) -> CodesSolver:
@@ -117,5 +120,5 @@ def neutronics_code_solver(
     """
     neutron = get_code_interface(module)
     return neutron.Solver(
-        params, build_config, neutronics_model, eq, source, tally_function
+        params, build_config, neutronics_model, eq, source, op_cond, tally_function
     )

bluemira/materials/__init__.py

@@ -9,28 +9,6 @@
 Module-level functionality for materials.
 """
 
-from bluemira.materials.cache import MaterialCache
-from bluemira.materials.material import (
-    BePebbleBed,
-    Liquid,
-    MassFractionMaterial,
-    NbSnSuperconductor,
-    NbTiSuperconductor,
-    Plasma,
-    UnitCellCompound,
-    Void,
-)
-from bluemira.materials.mixtures import HomogenisedMixture
+from matproplib.library.fluids import Void
 
-__all__ = [
-    "BePebbleBed",
-    "HomogenisedMixture",
-    "Liquid",
-    "MassFractionMaterial",
-    "MaterialCache",
-    "NbSnSuperconductor",
-    "NbTiSuperconductor",
-    "Plasma",
-    "UnitCellCompound",
-    "Void",
-]
+__all__ = ["Void"]