Merge pull request #138 from Exabyte-io/feature/SOF-7859

Feature/sof-7859 Points Path + PW Cutoff Providers

Author: VsevolodX

src/py/mat3ra/wode/context/providers/__init__.py

@@ -1,3 +1,5 @@
+from .planewave_cutoffs_context_provider import PlanewaveCutoffsContextProvider
 from .points_grid_data_provider import PointsGridDataProvider
+from .points_path_data_provider import PointsPathDataProvider
 
-__all__ = ["PointsGridDataProvider"]
+__all__ = ["PlanewaveCutoffsContextProvider", "PointsGridDataProvider", "PointsPathDataProvider"]

src/py/mat3ra/wode/context/providers/planewave_cutoffs_context_provider.py

@@ -0,0 +1,21 @@
+from typing import Any, Dict, Optional
+
+from mat3ra.ade.context.context_provider import ContextProvider
+from mat3ra.esse.models.context_providers_directory.planewave_cutoffs_context_provider import (
+    PlanewaveCutoffsContextProviderSchema,
+)
+from pydantic import Field
+
+
+class PlanewaveCutoffsContextProvider(PlanewaveCutoffsContextProviderSchema, ContextProvider):
+    name: str = Field(default="cutoffs")
+    wavefunction: Optional[float] = None
+    density: Optional[float] = None
+
+    @property
+    def is_edited_key(self) -> str:
+        return "isCutoffsEdited"
+
+    @property
+    def default_data(self) -> Dict[str, Any]:
+        return {"wavefunction": self.wavefunction, "density": self.density}

src/py/mat3ra/wode/context/providers/points_path_data_provider.py

@@ -0,0 +1,26 @@
+from typing import Any, Dict, List
+
+from mat3ra.ade.context.context_provider import ContextProvider
+from mat3ra.esse.models.context_providers_directory.points_path_data_provider import (
+    PointsPathDataProviderSchemaItem,
+)
+from pydantic import Field
+
+
+class PointsPathDataProvider(ContextProvider):
+    """
+    Context provider for k-path configuration in band structure calculations.
+
+    The 'point' is a high-symmetry label (e.g. "Γ", "K", "M") resolved to coordinates at render time.
+    """
+
+    name: str = Field(default="kpath")
+    path: List[PointsPathDataProviderSchemaItem] = Field(default_factory=list)
+
+    @property
+    def is_edited_key(self) -> str:
+        return "isKpathEdited"
+
+    @property
+    def default_data(self) -> List[Dict[str, Any]]:
+        return [item.model_dump(exclude_none=True) for item in self.path]

tests/py/context/test_planewave_cutoffs_context_provider.py

@@ -0,0 +1,34 @@
+import pytest
+from mat3ra.wode.context.providers import PlanewaveCutoffsContextProvider
+
+ECUTWFC = 50.0
+ECUTRHO = 200.0
+
+CUTOFFS_DATA = {
+    "cutoffs": {"wavefunction": ECUTWFC, "density": ECUTRHO},
+    "isCutoffsEdited": True,
+}
+
+
+@pytest.mark.parametrize(
+    "init_params,expected_wavefunction,expected_density",
+    [
+        ({"wavefunction": ECUTWFC, "density": ECUTRHO}, ECUTWFC, ECUTRHO),
+        ({"wavefunction": ECUTWFC}, ECUTWFC, None),
+    ],
+)
+def test_planewave_cutoffs_context_provider_initialization(init_params, expected_wavefunction, expected_density):
+    provider = PlanewaveCutoffsContextProvider(**init_params)
+    assert provider.wavefunction == expected_wavefunction
+    assert provider.density == expected_density
+
+
+@pytest.mark.parametrize(
+    "init_params,expected_data",
+    [
+        ({"wavefunction": ECUTWFC, "density": ECUTRHO, "is_edited": True}, CUTOFFS_DATA),
+    ],
+)
+def test_planewave_cutoffs_context_provider_yield_data(init_params, expected_data):
+    provider = PlanewaveCutoffsContextProvider(**init_params)
+    assert provider.yield_data() == expected_data

tests/py/context/test_points_path_data_provider.py

@@ -0,0 +1,43 @@
+import pytest
+from mat3ra.wode.context.providers import PointsPathDataProvider
+
+KPATH_SINGLE = [{"point": "K", "steps": 20}]
+KPATH_FULL = [
+    {"point": "K", "steps": 20},
+    {"point": "Г", "steps": 20},
+    {"point": "M", "steps": 20},
+    {"point": "K", "steps": 1},
+]
+
+KPATH_DATA_SINGLE = {
+    "kpath": KPATH_SINGLE,
+    "isKpathEdited": True,
+}
+KPATH_DATA_FULL = {
+    "kpath": KPATH_FULL,
+    "isKpathEdited": True,
+}
+
+
+@pytest.mark.parametrize(
+    "init_params,expected_path",
+    [
+        ({"path": KPATH_SINGLE}, KPATH_SINGLE),
+        ({"path": KPATH_FULL}, KPATH_FULL),
+    ],
+)
+def test_points_path_data_provider_initialization(init_params, expected_path):
+    provider = PointsPathDataProvider(**init_params)
+    assert provider.get_data() == expected_path
+
+
+@pytest.mark.parametrize(
+    "init_params,expected_data",
+    [
+        ({"path": KPATH_SINGLE, "is_edited": True}, KPATH_DATA_SINGLE),
+        ({"path": KPATH_FULL, "is_edited": True}, KPATH_DATA_FULL),
+    ],
+)
+def test_points_path_data_provider_yield_data(init_params, expected_data):
+    provider = PointsPathDataProvider(**init_params)
+    assert provider.yield_data() == expected_data