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"""Pytest configuration."""
from __future__ import annotations
import dataclasses
import os
from pathlib import Path
from typing import TYPE_CHECKING
import numpy as np
import pytest
import spglib
import spglib.error
import yaml
if TYPE_CHECKING:
from typing import Self, TypeAlias
TestCell: TypeAlias = tuple[np.ndarray, np.ndarray, np.ndarray]
TEST_DIR = Path(__file__).parent
spglib.error.OLD_ERROR_HANDLING = False
def get_cell(fname: Path) -> TestCell:
with fname.open() as f:
yaml_data = yaml.safe_load(f)["unitcell"]
lattice = np.array(yaml_data["lattice"])
numbers = np.array([v["number"] for v in yaml_data["points"]], dtype=int)
points = np.array([v["coordinates"] for v in yaml_data["points"]])
return lattice, points, numbers
@dataclasses.dataclass()
class CrystalData:
name: str
cell: TestCell
# TODO: Convert this to a TypeDict
ref: dict | None
@classmethod
def from_path(cls, path: str | Path) -> Self:
if not isinstance(path, Path):
path = Path(path)
if path.is_absolute():
name = path.stem
cell_file = path
ref_file = None
else:
name = str(path)
cell_file = TEST_DIR / f"data/{path}.yaml"
ref_file = TEST_DIR / f"ref/{path}-ref.yaml"
cell_data = get_cell(cell_file)
ref_data = None
if ref_file and ref_file.exists():
with ref_file.open() as f:
ref_data = yaml.safe_load(f)
return cls(
name=name,
cell=cell_data,
ref=ref_data,
)
@pytest.fixture(scope="session")
def get_crystal_data():
"""Get a single crystal data."""
def _get_crystal_data(path: str) -> CrystalData:
return CrystalData.from_path(path)
return _get_crystal_data
# TODO: Scope here is not correct because it depends on symprec value
@pytest.fixture(scope="session")
def crystal_data_dataset(crystal_data: CrystalData, request: pytest.FixtureRequest):
other_kwargs = {}
symprec = request.node.get_closest_marker("symprec") or 1e-5
angle_tolerance = request.node.get_closest_marker("angle_tolerance")
if angle_tolerance is not None:
other_kwargs["angle_tolerance"] = angle_tolerance
dataset = spglib.get_symmetry_dataset(
crystal_data.cell,
**other_kwargs,
)
# TODO: reorganize this better
return {
"crystal_data": crystal_data,
"dataset": dataset,
"symprec": symprec,
}
def pytest_generate_tests(metafunc: pytest.Metafunc):
"""Generate all crystal data tests tests."""
if "crystal_data" in metafunc.fixturenames:
data_root = TEST_DIR / "data"
all_crystal_data = []
# Path.walk was introduced in 3.12. For now use os.walk
for root, dirs, files in os.walk(data_root):
for file_name in files:
file_path = Path(root) / file_name
if file_path.suffix not in (".yaml", ".yml"):
continue
relative_path = file_path.relative_to(data_root)
# Strip the suffix
relative_path = relative_path.with_suffix("")
crystal_data = CrystalData.from_path(relative_path)
all_crystal_data.append(
pytest.param(
crystal_data,
id=str(relative_path),
)
)
metafunc.parametrize("crystal_data", all_crystal_data, scope="session")
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