@mat3ra/made 2024.9.25-0 → 2024.9.28-0

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/made",
-    "version": "2024.9.25-0",
+    "version": "2024.9.28-0",
     "description": "MAterials DEsign library",
     "scripts": {
         "lint": "eslint --cache src/js tests/js && prettier --write src/js tests/js",

package/src/py/mat3ra/made/tools/build/__init__.py

@@ -23,6 +23,15 @@ class BaseConfiguration(BaseModel, InMemoryEntity):
         raise NotImplementedError
 
 
+class BaseSelectorParameters(BaseModel):
+    default_index: int = 0
+
+
+class BaseBuilderParameters(BaseModel):
+    class Config:
+        arbitrary_types_allowed = True
+
+
 class BaseBuilder(BaseModel):
     """
     Base class for material builders.
@@ -48,6 +57,9 @@ class BaseBuilder(BaseModel):
     - `_PostProcessParametersType`: The data structure model for the post-process parameters.
     """
 
+    class Config:
+        arbitrary_types_allowed = True
+
     build_parameters: Any = None
     _BuildParametersType: Any = None
     _DefaultBuildParameters: Any = None
@@ -56,6 +68,7 @@ class BaseBuilder(BaseModel):
     _GeneratedItemType: Any = Any
     _SelectorParametersType: Any = None
     _PostProcessParametersType: Any = None
+    selector_parameters: Any = BaseSelectorParameters()
 
     def __init__(self, build_parameters: _BuildParametersType = None):
         super().__init__(build_parameters=build_parameters)
@@ -115,7 +128,9 @@ class BaseBuilder(BaseModel):
         selector_parameters: Optional[_SelectorParametersType] = None,
         post_process_parameters: Optional[_PostProcessParametersType] = None,
     ) -> Material:
-        return self.get_materials(configuration, selector_parameters, post_process_parameters)[0]
+        return self.get_materials(configuration, selector_parameters, post_process_parameters)[
+            self.selector_parameters.default_index
+        ]
 
     def _update_material_name(self, material, configuration) -> Material:
         # Do nothing by default

package/src/py/mat3ra/made/tools/build/grain_boundary/__init__.py

@@ -0,0 +1,24 @@
+from typing import Optional
+
+from mat3ra.made.material import Material
+
+from .builders import SlabGrainBoundaryBuilder
+from .configuration import SlabGrainBoundaryConfiguration
+
+
+def create_grain_boundary(
+    configuration: SlabGrainBoundaryConfiguration,
+    builder: Optional[SlabGrainBoundaryBuilder] = None,
+) -> Material:
+    """
+    Create a grain boundary according to provided configuration with selected builder.
+    Args:
+        configuration (SlabGrainBoundaryConfiguration): The configuration of the grain boundary.
+        builder (Optional[SlabGrainBoundaryBuilder]): The builder to use for creating the grain boundary.
+    Returns:
+        Material: The material with the grain boundary.
+
+    """
+    if builder is None:
+        builder = SlabGrainBoundaryBuilder()
+    return builder.get_material(configuration)

package/src/py/mat3ra/made/tools/build/grain_boundary/builders.py

@@ -0,0 +1,80 @@
+from typing import List
+
+import numpy as np
+from mat3ra.made.material import Material
+
+from ..slab import SlabConfiguration, get_terminations, create_slab
+from ...analyze import get_chemical_formula
+from ..interface import ZSLStrainMatchingInterfaceBuilderParameters, InterfaceConfiguration
+from ..interface.builders import ZSLStrainMatchingInterfaceBuilder
+from ..supercell import create_supercell
+from .configuration import SlabGrainBoundaryConfiguration
+from ...third_party import PymatgenInterface
+
+
+class SlabGrainBoundaryBuilderParameters(ZSLStrainMatchingInterfaceBuilderParameters):
+    default_index: int = 0
+
+
+class SlabGrainBoundaryBuilder(ZSLStrainMatchingInterfaceBuilder):
+    """
+    A builder for creating grain boundaries.
+
+    The grain boundary is created by:
+    1. creating an interface between two phases,
+    2. then rotating the interface by 90 degrees.
+    3. Finally, creating a slab from the rotated interface.
+    """
+
+    _BuildParametersType: type(SlabGrainBoundaryBuilderParameters) = SlabGrainBoundaryBuilderParameters  # type: ignore
+    _ConfigurationType: type(SlabGrainBoundaryConfiguration) = SlabGrainBoundaryConfiguration  # type: ignore
+    _GeneratedItemType: PymatgenInterface = PymatgenInterface  # type: ignore
+    selector_parameters: type(  # type: ignore
+        SlabGrainBoundaryBuilderParameters
+    ) = SlabGrainBoundaryBuilderParameters()  # type: ignore
+
+    def _generate(self, configuration: _ConfigurationType) -> List[_GeneratedItemType]:  # type: ignore
+        interface_config = InterfaceConfiguration(
+            film_configuration=configuration.phase_1_configuration,
+            substrate_configuration=configuration.phase_2_configuration,
+            film_termination=configuration.phase_1_termination,
+            substrate_termination=configuration.phase_2_termination,
+            distance_z=configuration.gap,
+            vacuum=configuration.gap,
+        )
+        return super()._generate(interface_config)
+
+    def _finalize(self, materials: List[Material], configuration: _ConfigurationType) -> List[Material]:
+        rot_90_degree_matrix = [[0, 0, 1], [0, 1, 0], [-1, 0, 0]]
+        rotated_interfaces = [
+            create_supercell(material, supercell_matrix=rot_90_degree_matrix) for material in materials
+        ]
+        final_slabs: List[Material] = []
+        for interface in rotated_interfaces:
+            supercell_matrix = np.zeros((3, 3))
+            supercell_matrix[:2, :2] = configuration.slab_configuration.xy_supercell_matrix
+            supercell_matrix[2, 2] = configuration.slab_configuration.thickness
+            final_slab_config = SlabConfiguration(
+                bulk=interface,
+                vacuum=configuration.slab_configuration.vacuum,
+                miller_indices=configuration.slab_configuration.miller_indices,
+                thickness=configuration.slab_configuration.thickness,
+                use_conventional_cell=False,  # Keep false to prevent Pymatgen from simplifying the interface
+                use_orthogonal_z=True,
+            )
+            termination = configuration.slab_termination or get_terminations(final_slab_config)[0]
+            final_slab = create_slab(final_slab_config, termination)
+            final_slabs.append(final_slab)
+
+        return super()._finalize(final_slabs, configuration)
+
+    def _update_material_name(self, material: Material, configuration: _ConfigurationType) -> Material:
+        phase_1_formula = get_chemical_formula(configuration.phase_1_configuration.bulk)
+        phase_2_formula = get_chemical_formula(configuration.phase_2_configuration.bulk)
+        phase_1_miller_indices = "".join([str(i) for i in configuration.phase_1_configuration.miller_indices])
+        phase_2_miller_indices = "".join([str(i) for i in configuration.phase_2_configuration.miller_indices])
+        new_name = (
+            f"{phase_1_formula}({phase_1_miller_indices})-{phase_2_formula}({phase_2_miller_indices}), Grain Boundary"
+        )
+        material.name = new_name
+        return material

package/src/py/mat3ra/made/tools/build/grain_boundary/configuration.py

@@ -0,0 +1,40 @@
+from typing import Optional
+
+from .. import BaseConfiguration
+from ..slab.configuration import SlabConfiguration
+from ..slab.termination import Termination
+
+
+class SlabGrainBoundaryConfiguration(BaseConfiguration):
+    """
+    Configuration for a grain boundary between two phases with different surfaces facing each other.
+
+    Attributes:
+        phase_1_configuration (SlabConfiguration): The configuration of the first phase.
+        phase_2_configuration (SlabConfiguration): The configuration of the second phase.
+        phase_1_termination (Termination): The termination of the first phase.
+        phase_2_termination (Termination): The termination of the second phase.
+        gap (float): The gap between the two phases, in Angstroms.
+        slab_configuration (SlabConfiguration): The configuration of the grain boundary slab.
+        slab_termination (Optional[Termination]): The termination of the grain boundary slab.
+    """
+
+    phase_1_configuration: SlabConfiguration
+    phase_2_configuration: SlabConfiguration
+    phase_1_termination: Termination
+    phase_2_termination: Termination
+    gap: float = 3.0
+    slab_configuration: SlabConfiguration
+    slab_termination: Optional[Termination] = None
+
+    @property
+    def _json(self):
+        return {
+            "type": self.__class__.__name__,
+            "phase_1_configuration": self.phase_1_configuration.to_json(),
+            "phase_2_configuration": self.phase_2_configuration.to_json(),
+            "phase_1_termination": str(self.phase_1_termination),
+            "phase_2_termination": str(self.phase_2_termination),
+            "gap": self.gap,
+            "slab_configuration": self.slab_configuration.to_json(),
+        }

package/src/py/mat3ra/made/tools/build/interface/builders.py

@@ -18,7 +18,7 @@ from ...modify import (
 )
 from ...analyze import get_chemical_formula
 from ...convert import to_ase, from_ase, to_pymatgen, PymatgenInterface, ASEAtoms
-from ...build import BaseBuilder
+from ...build import BaseBuilder, BaseBuilderParameters
 from ..nanoribbon import NanoribbonConfiguration, create_nanoribbon
 from ..supercell import create_supercell
 from ..slab import create_slab, Termination, SlabConfiguration
@@ -120,7 +120,7 @@ class SimpleInterfaceBuilder(ConvertGeneratedItemsASEAtomsMixin, InterfaceBuilde
 ########################################################################################
 #                       Strain Matching Interface Builders                             #
 ########################################################################################
-class StrainMatchingInterfaceBuilderParameters(BaseModel):
+class StrainMatchingInterfaceBuilderParameters(BaseBuilderParameters):
     strain_matching_parameters: Optional[Any] = None
 
 
@@ -144,7 +144,7 @@ class ZSLStrainMatchingParameters(BaseModel):
 
 
 class ZSLStrainMatchingInterfaceBuilderParameters(StrainMatchingInterfaceBuilderParameters):
-    strain_matching_parameters: ZSLStrainMatchingParameters
+    strain_matching_parameters: ZSLStrainMatchingParameters = ZSLStrainMatchingParameters()
 
 
 class ZSLStrainMatchingInterfaceBuilder(ConvertGeneratedItemsPymatgenStructureMixin, StrainMatchingInterfaceBuilder):

package/src/py/mat3ra/made/tools/build/slab/configuration.py

@@ -1,16 +1,15 @@
 from typing import List, Tuple, Any
 
 import numpy as np
-from pydantic import BaseModel
-
-from mat3ra.code.entity import InMemoryEntity
 
 from mat3ra.made.material import Material
+
+from .. import BaseConfiguration
 from ...third_party import PymatgenSpacegroupAnalyzer
 from ...convert import to_pymatgen, from_pymatgen
 
 
-class SlabConfiguration(BaseModel, InMemoryEntity):
+class SlabConfiguration(BaseConfiguration):
     """
     Configuration for building a slab.
 

package/tests/py/unit/test_tools_build_grain_boundary.py

@@ -0,0 +1,59 @@
+from mat3ra.made.material import Material
+from mat3ra.made.tools.build.grain_boundary import (
+    SlabGrainBoundaryBuilder,
+    SlabGrainBoundaryConfiguration,
+    create_grain_boundary,
+)
+from mat3ra.made.tools.build.interface import ZSLStrainMatchingInterfaceBuilderParameters
+from mat3ra.made.tools.build.slab import SlabConfiguration, get_terminations
+from mat3ra.utils import assertion as assertion_utils
+
+
+def test_slab_grain_boundary_builder():
+    material = Material(Material.default_config)
+    phase_1_configuration = SlabConfiguration(
+        bulk=material,
+        vacuum=0,
+        thickness=2,
+        miller_indices=(0, 0, 1),
+    )
+
+    phase_2_configuration = SlabConfiguration(
+        bulk=material,
+        vacuum=0,
+        thickness=2,
+        miller_indices=(0, 0, 1),
+    )
+
+    termination1 = get_terminations(phase_1_configuration)[0]
+    termination2 = get_terminations(phase_2_configuration)[0]
+
+    slab_config = SlabConfiguration(
+        vacuum=1,
+        miller_indices=(0, 0, 1),
+        thickness=2,
+        xy_supercell_matrix=[[1, 0], [0, 1]],
+    )
+
+    config = SlabGrainBoundaryConfiguration(
+        phase_1_configuration=phase_1_configuration,
+        phase_2_configuration=phase_2_configuration,
+        phase_1_termination=termination1,
+        phase_2_termination=termination2,
+        gap=3.0,
+        slab_configuration=slab_config,
+    )
+
+    builder_params = ZSLStrainMatchingInterfaceBuilderParameters(max_area=50)
+    builder = SlabGrainBoundaryBuilder(build_parameters=builder_params)
+    gb = create_grain_boundary(config, builder)
+    expected_lattice_vectors = [
+        [25.140673461, 0.0, 0.0],
+        [0.0, 3.867, 0.0],
+        [0.0, 0.0, 11.601],
+    ]
+    expected_coordinate_15 = [0.777190818, 0.0, 0.083333333]
+
+    assert len(gb.basis.elements.values) == 32
+    assertion_utils.assert_deep_almost_equal(expected_coordinate_15, gb.basis.coordinates.values[15])
+    assertion_utils.assert_deep_almost_equal(expected_lattice_vectors, gb.lattice.vector_arrays)