diff --git a/pyproject.toml b/pyproject.toml index 1cb5dc62..fc4461fc 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -10,10 +10,12 @@ dependencies = [ "ase>=3.25.0", "click>=8.1.8", "datasets>=3.5.0", + "dgl==2.2.0", "fsspec>=2024.12.0", "func-timeout>=4.3.5", "mace-torch>=0.3.13", "material-hasher", + "matgl>=1.1.3", "numpy>=2.2.5", "orb-models==0.5.4", "pandas>=2.2.3", diff --git a/src/lematerial_forgebench/metrics/base.py b/src/lematerial_forgebench/metrics/base.py index 44dbe1a0..2fd87318 100644 --- a/src/lematerial_forgebench/metrics/base.py +++ b/src/lematerial_forgebench/metrics/base.py @@ -15,7 +15,7 @@ ClassVar = TypeVar("ClassVar", bound="BaseMetric") -@dataclass +@dataclass(kw_only=True) class MetricConfig: """Base configuration for all metrics. diff --git a/src/lematerial_forgebench/metrics/conditional_generation.py b/src/lematerial_forgebench/metrics/conditional_generation.py new file mode 100644 index 00000000..559e9e93 --- /dev/null +++ b/src/lematerial_forgebench/metrics/conditional_generation.py @@ -0,0 +1,592 @@ +"""Conditional generation metrics for evaluating material structures. + +This module implements metrics that determine the degree to which a target metric +was produced by a set of generated structures. +""" + +from dataclasses import dataclass +from typing import Any, Dict + +import numpy as np +import torch +from matgl import load_model +from pymatgen.core.structure import Structure +from pymatgen.symmetry.analyzer import SpacegroupAnalyzer + +from lematerial_forgebench.metrics.base import BaseMetric, MetricConfig +from lematerial_forgebench.metrics.hhi_metrics import ( + HHIProductionMetric, + HHIReserveMetric, +) +from lematerial_forgebench.utils.logging import logger + + +@dataclass(kw_only=True) +class DiscreteTargetConfig(MetricConfig): + """Configuration for the DiscreteTarget metric. + + Parameters + ---------- + target_value : Any + The target discrete value to match. + """ + + target_value: Any + + +class DiscreteTargetMetric(BaseMetric): + """Generic metric for evaluating if structures match a target discrete value. + + Parameters + ---------- + target_value : Any + The target discrete value to match. + lower_is_better : bool, default=True + Whether a lower value is better. + name : str, default=None + The name of the metric. + description : str, default=None + The description of the metric. + n_jobs : int, default=1 + The number of jobs to run in parallel. + """ + + def __init__( + self, + target_value: Any, + lower_is_better: bool = True, + name: str | None = None, + description: str | None = None, + n_jobs: int = 1, + ): + super().__init__( + name=name or f"DiscreteTarget_{str(target_value)}", + description=description + or f"Measures fraction of structures matching target value {str(target_value)}", + lower_is_better=lower_is_better, + n_jobs=n_jobs, + ) + self.config = DiscreteTargetConfig( + name=self.config.name, + description=self.config.description, + lower_is_better=self.config.lower_is_better, + n_jobs=self.config.n_jobs, + target_value=target_value, + ) + + def _get_compute_attributes(self) -> dict[str, Any]: + """Get the attributes for the compute_structure method.""" + return { + "cls": self.__class__, + } + + @staticmethod + def value_extractor(structure: Structure) -> Any: + """Extract the relevant discrete value from a structure. + + Used by :meth:`compute_structure` to extract the relevant discrete value from a structure. + + This method must be implemented by subclasses. + """ + raise NotImplementedError("Subclasses must implement value_extractor") + + @staticmethod # TODO: Should this be a classmethod? + def compute_structure(structure: Structure, cls, **kwargs) -> float: + """Computes and returns the extracted value from the structure. + Returns None if value extraction fails. + """ + value = cls.value_extractor(structure, **kwargs) + return float(value) if value is not None else np.nan + + def aggregate_results(self, values: list[float | None]) -> Dict[str, Any]: + """Aggregate results into final metric values.""" + valid_values = [v for v in values if v is not None] + + if not valid_values: + raise ValueError("No valid structures for discrete target metric.") + + # Convert values to success/failure based on exact equality + success_values = [ + 1.0 if v == self.config.target_value else 0.0 for v in valid_values + ] + + success_rate = np.mean(success_values) + + return { + "metrics": { + "success_rate": success_rate, + "mean_value": np.mean(valid_values), + }, + "primary_metric": "success_rate", + "uncertainties": { + "success_rate": { + "std": np.std(success_values) if len(success_values) > 1 else 0.0 + }, + "mean_value": { + "std": np.std(valid_values) if len(valid_values) > 1 else 0.0 + }, + }, + } + + +@dataclass(kw_only=True) +class ContinuousTargetConfig(MetricConfig): + """Configuration for the ContinuousTarget metric. + + Parameters + ---------- + target_value : float + The target continuous value to match. + tolerance : Optional[float], default=0.1 + Tolerance for deviations from target value. + If None, the metric returns the distance metric between the target value and the structure value. + top_k : int | None = None + The number of best structures to consider for the metric. + If None, all structures are considered. + distance_metric : str, default="absolute" + The metric to use for measuring distance to target. + Options: + - "absolute": Absolute difference |x - target| + - "relative": Relative difference |x - target|/|target| + - "squared": Squared difference (x - target)**2 + """ + + target_value: float + tolerance: float | None = None + top_k: int | None = None + distance_metric: str = "absolute" + + +class ContinuousTargetMetric(BaseMetric): + """Generic metric for evaluating how close structures are to a target continuous value.""" + + DISTANCE_METRICS = { + "absolute": lambda x, target: abs(x - target), + "relative": lambda x, target: abs(x - target) + / (abs(target) if target != 0 else 1.0), + "squared": lambda x, target: (x - target) ** 2, + "identity": lambda x, target: x, + } + + def __init__( + self, + target_value: float, + tolerance: float | None = None, + top_k: int | None = None, + distance_metric: str = "absolute", + name: str | None = None, + description: str | None = None, + n_jobs: int = 1, + lower_is_better: bool | None = None, # Added parameter + ): + # If tolerance is None, the metric uses distance so lower is better + if lower_is_better is None: + lower_is_better = tolerance is None + + if distance_metric not in self.DISTANCE_METRICS: + raise ValueError( + f"Invalid distance metric '{distance_metric}'. " + f"Must be one of: {list(self.DISTANCE_METRICS.keys())}" + ) + + super().__init__( + name=name or f"ContinuousTarget_{str(target_value)}", + description=description + or f"Measures {distance_metric} distance to target value {str(target_value)}", + lower_is_better=lower_is_better, + n_jobs=n_jobs, + ) + self.config = ContinuousTargetConfig( + name=self.config.name, + description=self.config.description, + lower_is_better=self.config.lower_is_better, + n_jobs=self.config.n_jobs, + target_value=target_value, + tolerance=tolerance, + top_k=top_k, + distance_metric=distance_metric, + ) + + def _get_compute_attributes(self) -> dict[str, Any]: + """Get the attributes for the compute_structure method.""" + return { + "target_value": self.config.target_value, + "distance_metric": self.config.distance_metric, + "cls": self.__class__, + } + + @staticmethod + def value_extractor(structure: Structure) -> float: + """Extract the relevant continuous value from a structure. + + This method must be implemented by subclasses. + """ + raise NotImplementedError("Subclasses must implement value_extractor") + + @staticmethod + def compute_structure( + structure: Structure, target_value: float, distance_metric: str, cls, **kwargs + ) -> float: + """Computes the distance from the target value using the specified metric.""" + value = cls.value_extractor(structure, **kwargs) + return cls.DISTANCE_METRICS[distance_metric](value, target_value) + + def aggregate_results(self, values: list[float]) -> Dict[str, Any]: + """Aggregate results into final metric values. + + Expects ``values`` to represent a list of *distance* values, typically + computed by :meth:`compute_structure`. + """ + valid_values = [v for v in values if not np.isnan(v)] + + if not valid_values: + raise ValueError("No valid structures for continuous target metric.") + + if self.config.top_k is not None: + arg_sort = np.argsort(valid_values) + if self.config.lower_is_better: + valid_values = np.array(valid_values)[arg_sort[: self.config.top_k]] + else: + valid_values = np.array(valid_values)[ + arg_sort[::-1][: self.config.top_k] + ] + + # Count how many structures are within tolerance + if self.config.tolerance is not None: + within_tolerance = sum( + 1 for v in valid_values if v <= self.config.tolerance + ) + success_rate = within_tolerance / len(valid_values) + else: + success_rate = None + + # Calculate mean distance + average_distance = np.mean(valid_values) + + metric_name = f"average_{self.config.distance_metric}_distance" + return { + "metrics": { + metric_name: average_distance, + "success_rate": success_rate, + }, + "primary_metric": metric_name + if self.config.tolerance is not None + else "success_rate", + "uncertainties": { + metric_name: { + "std": np.std(valid_values) if len(valid_values) > 1 else 0.0 + } + }, + } + + +@dataclass(kw_only=True) +class BandgapPropertyTargetConfig(ContinuousTargetConfig): + """Configuration for the BandgapPropertyTarget metric. + + Parameters + ---------- + target_theory : str, default="PBE" + The theory level for bandgap prediction ("PBE" or "HSE"). + target_bandgap : float, default=1 + Target bandgap value in eV. + model : str, default="MEGNet-MP-2019.4.1-BandGap-mfi" + The model to use for bandgap prediction. + tolerance : float, default=0.1 + Tolerance for deviations from target bandgap. + """ + + target_theory: str = "PBE" + model: str = "MEGNet-MP-2019.4.1-BandGap-mfi" + + +class BandgapPropertyTargetMetric(ContinuousTargetMetric): + """Metric for evaluating if structures match a target bandgap value.""" + + def __init__( + self, + target_theory: str = "PBE", + target_bandgap: float = 1, + model: str = "MEGNet-MP-2019.4.1-BandGap-mfi", + tolerance: float = 0.1, + top_k: int | None = None, + distance_metric: str = "absolute", + name: str | None = None, + description: str | None = None, + n_jobs: int = 1, + ): + super().__init__( + target_value=target_bandgap, + tolerance=tolerance, + top_k=top_k, + distance_metric=distance_metric, + name=name or "Bandgap", + description=description + or f"Computes bandgap with {model} and compares to target bandgap {target_bandgap} eV", + n_jobs=n_jobs, + ) + + self.config = BandgapPropertyTargetConfig( + name=self.config.name, + description=self.config.description, + lower_is_better=self.config.lower_is_better, + n_jobs=self.config.n_jobs, + target_value=target_bandgap, + tolerance=tolerance, + top_k=top_k, + distance_metric=distance_metric, + target_theory=target_theory, + model=model, + ) + + def _get_compute_attributes(self) -> dict[str, Any]: + """Get the attributes for the compute_structure method.""" + super_attrs = super()._get_compute_attributes() + return { + **super_attrs, + "target_theory": self.config.target_theory, + "model": self.config.model, + } + + @staticmethod + def value_extractor(structure: Structure, model: str, target_theory: str) -> float: + """Extract bandgap value from structure using the configured model.""" + band_gap_model = load_model(model) + graph_attrs = torch.tensor([0 if target_theory == "PBE" else 2]) + return band_gap_model.predict_structure( + structure=structure, state_attr=graph_attrs + ) + + +@dataclass(kw_only=True) +class SpacegroupTargetConfig(DiscreteTargetConfig): + """Configuration for the SpacegroupTarget metric. + + Parameters + ---------- + target_sg : int + Target space group number. + symprec : float, default=0.01 + Symmetry precision for SpacegroupAnalyzer. + tolerance : float, default=0.1 + Tolerance for considering a match successful (not used for space groups). + """ + + symprec: float = 0.01 + + +class SpacegroupTargetMetric(DiscreteTargetMetric): + """Checks if a structure has a target space group.""" + + def __init__( + self, + target_sg: int, + symprec: float = 0.01, + lower_is_better: bool = False, + name: str | None = None, + description: str | None = None, + n_jobs: int = 1, + ): + super().__init__( + target_value=target_sg, + lower_is_better=lower_is_better, + name=name or f"SpacegroupMatch_{target_sg}", + description=description + or f"Measures fraction of structures with space group {target_sg}", + n_jobs=n_jobs, + ) + + self.config = SpacegroupTargetConfig( + name=self.config.name, + description=self.config.description, + lower_is_better=self.config.lower_is_better, + n_jobs=self.config.n_jobs, + target_value=target_sg, + symprec=symprec, + ) + + def _get_compute_attributes(self) -> dict[str, Any]: + """Get the attributes for the compute_structure method.""" + super_attrs = super()._get_compute_attributes() + return { + **super_attrs, + "symprec": self.config.symprec, + } + + @staticmethod + def value_extractor(structure: Structure, symprec: float) -> int: + """Extract space group number from structure.""" + sga = SpacegroupAnalyzer(structure, symprec=symprec) + return sga.get_space_group_number() + + +class MaxDensityTargetMetric(ContinuousTargetMetric): + """Metric for evaluating if structures' density + is maximized. + + Parameters + ---------- + top_k : int | None = None + The number of best structures to consider for the metric. + If None, all structures are considered. + distance_metric : str, default="identity" + The metric to use for measuring distance to target. + """ + + def __init__( + self, + top_k: int | None = None, + name: str | None = None, + description: str | None = None, + n_jobs: int = 1, + ): + super().__init__( + target_value=0.0, # Not used since we're maximizing + top_k=top_k, + distance_metric="identity", + name=name or "MaxDensity", + lower_is_better=False, + description=description + or "Measures density of structures and returns higher values for denser structures", + n_jobs=n_jobs, + ) + + @staticmethod + def compute_structure(structure: Structure, **kwargs) -> float: + """Compute the density of a structure.""" + return structure.density + + +@dataclass(kw_only=True) +class StableMagnetsConfig(BandgapPropertyTargetConfig): + """Configuration for the StableMagnets metric. + + Parameters + ---------- + min_bandgap : float + Minimum target bandgap value in eV. + max_bandgap : float + Maximum target bandgap value in eV. + hhi_value : float + Maximum allowed HHI value for both production and reserves. + """ + + min_bandgap: float + max_bandgap: float + hhi_value: float + top_k: int | None = None + + +class StableMagnets(BandgapPropertyTargetMetric): + """Metric for evaluating if structures match criteria for stable magnets. + + This metric checks if structures have: + 1. A bandgap within a specified range + 2. HHI values (both production and reserves) below a threshold + """ + + def __init__( + self, + min_bandgap: float, + max_bandgap: float, + hhi_value: float, + top_k: int | None = None, + distance_metric: str = "absolute", + name: str | None = None, + description: str | None = None, + n_jobs: int = 1, + ): + # Initialize parent with min_bandgap as target value since we'll use it as reference + super().__init__( + target_bandgap=min_bandgap, # actually not used + tolerance=0.0, + top_k=top_k, + distance_metric=distance_metric, + name=name or "StableMagnets", + description=description + or f"Evaluates structures for stable magnets criteria: bandgap [{min_bandgap}, {max_bandgap}] eV, HHI ≤ {hhi_value}", + n_jobs=n_jobs, + ) + + # Update config with StableMagnets specific parameters + self.config = StableMagnetsConfig( + name=self.config.name, + description=self.config.description, + lower_is_better=self.config.lower_is_better, + n_jobs=self.config.n_jobs, + target_value=min_bandgap, + tolerance=self.config.tolerance, + top_k=self.config.top_k, + distance_metric=self.config.distance_metric, + target_theory=self.config.target_theory, + model=self.config.model, + min_bandgap=min_bandgap, + max_bandgap=max_bandgap, + hhi_value=hhi_value, + ) + + @staticmethod + def value_extractor( + structure: Structure, model: str, target_theory: str + ) -> dict[str, float]: + """Extract the relevant continuous value from a structure.""" + bandgap = BandgapPropertyTargetMetric.value_extractor( + structure, model, target_theory + ) + hhi_production = HHIProductionMetric.compute_structure( + structure, model, target_theory + ) + hhi_reserve = HHIReserveMetric.compute_structure( + structure, model, target_theory + ) + return { + "bandgap": bandgap, + "hhi_production": hhi_production, + "hhi_reserve": hhi_reserve, + } + + def _get_compute_attributes(self) -> dict[str, Any]: + """Get the attributes for the compute_structure method.""" + return { + "model": self.config.model, + "target_theory": self.config.target_theory, + "cls": self.__class__, + } + + @staticmethod + def compute_structure(structure: Structure, cls, **kwargs) -> dict[str, float]: + """Compute the relevant continuous value from a structure.""" + values = cls.value_extractor(structure, **kwargs) + return { + "bandgap": values["bandgap"], + "hhi_production": values["hhi_production"], + "hhi_reserve": values["hhi_reserve"], + } + + def aggregate_results(self, values: list[dict[str, float]]) -> Dict[str, Any]: + """Aggregate results into final metric values.""" + + def verifies_condition(values: dict[str, float]) -> bool: + return ( + values["bandgap"] >= self.config.min_bandgap + and values["bandgap"] <= self.config.max_bandgap + and values["hhi_production"] <= self.config.hhi_value + and values["hhi_reserve"] <= self.config.hhi_value + ) + + valid_values = [v for v in values if v is not None] + success_rate = np.mean([verifies_condition(v) for v in valid_values]) + + return { + "metrics": { + "success_rate": success_rate, + }, + "primary_metric": "success_rate", + "uncertainties": { + "success_rate": { + "std": np.std([verifies_condition(v) for v in valid_values]) + if len(valid_values) > 1 + else 0.0 + } + }, + } diff --git a/tests/metrics/test_conditional_generation.py b/tests/metrics/test_conditional_generation.py new file mode 100644 index 00000000..d13fcf87 --- /dev/null +++ b/tests/metrics/test_conditional_generation.py @@ -0,0 +1,333 @@ +"""Tests for conditional generation metrics.""" + +import numpy as np +import pytest +from pymatgen.core.structure import Lattice, Structure + +from lematerial_forgebench.metrics.conditional_generation import ( + BandgapPropertyTargetMetric, + ContinuousTargetMetric, + DiscreteTargetMetric, + MaxDensityTargetMetric, + SpacegroupTargetMetric, + StableMagnets, +) + + +def create_test_structures(): + """Create a list of test structures.""" + # Create a simple cubic structure + lattice = Lattice.cubic(4.0) + coords = [[0, 0, 0]] + + structures = [ + Structure(lattice, ["Si"], coords), # Simple Si structure + Structure(lattice, ["Fe"], coords), # Simple Fe structure + Structure(lattice, ["Cu"], coords), # Simple Cu structure + ] + return structures + + +class SimpleDiscreteMetric(DiscreteTargetMetric): + """A simple discrete metric that returns the number of atoms.""" + + @staticmethod + def value_extractor(structure: Structure) -> int: + return len(structure) + + +class SimpleContinuousMetric(ContinuousTargetMetric): + """A simple continuous metric that returns the volume.""" + + @staticmethod + def value_extractor(structure: Structure) -> float: + return structure.volume + + +def test_discrete_target_metric(): + """Test the discrete target metric.""" + structures = create_test_structures() + + # Test with target value of 1 (all structures have 1 atom) + metric = SimpleDiscreteMetric(target_value=1) + result = metric(structures) + + assert result.metrics["success_rate"] == 1.0 # All structures match + assert result.metrics["mean_value"] == 1.0 + + # Test with target value of 2 (no structures have 2 atoms) + metric = SimpleDiscreteMetric(target_value=2) + result = metric(structures) + + assert result.metrics["success_rate"] == 0.0 # No structures match + assert result.metrics["mean_value"] == 1.0 + + +def test_continuous_target_metric(): + """Test the continuous target metric.""" + structures = create_test_structures() + volume = structures[0].volume # All structures have same volume + + # Test with exact volume match + metric = SimpleContinuousMetric( + target_value=volume, tolerance=0.1, distance_metric="absolute" + ) + result = metric(structures) + + assert result.metrics["success_rate"] == 1.0 # All structures within tolerance + assert result.metrics["average_absolute_distance"] == 0.0 + + # Test with no matches + metric = SimpleContinuousMetric( + target_value=volume * 2, tolerance=0.1, distance_metric="absolute" + ) + result = metric(structures) + + assert result.metrics["success_rate"] == 0.0 # No structures within tolerance + assert result.metrics["average_absolute_distance"] > 0.0 + + +def test_spacegroup_target_metric(): + """Test the spacegroup target metric.""" + structures = create_test_structures() + + # Simple cubic structures should have space group 221 + metric = SpacegroupTargetMetric(target_sg=221) + result = metric(structures) + + assert result.metrics["success_rate"] == 1.0 + assert result.metrics["mean_value"] == 221.0 + + +def test_max_density_target_metric(): + """Test the max density target metric.""" + structures = create_test_structures() + + # Test basic functionality + metric = MaxDensityTargetMetric() + result = metric(structures) + + # Check that metrics are present and have expected properties + assert "average_identity_distance" in result.metrics + assert ( + result.metrics["average_identity_distance"] > 0.0 + ) # Should be positive since it's density + assert ( + result.metrics["success_rate"] is None + ) # No tolerance set, so no success rate + + # Test with top_k parameter + metric_top_k = MaxDensityTargetMetric(top_k=2) + result_top_k = metric_top_k(structures) + + # Should only consider top 2 densest structures + assert ( + result_top_k.metrics["average_identity_distance"] + >= result.metrics["average_identity_distance"] + ) + + # Verify that individual values are densities + for value in result.individual_values: + assert value > 0.0 # Density should be positive + assert not np.isnan(value) # No NaN values expected + + +def test_bandgap_property_target(): + """Test the bandgap property target metric.""" + structures = create_test_structures() + + metric = BandgapPropertyTargetMetric( + target_bandgap=1.0, tolerance=0.5, distance_metric="absolute" + ) + result = metric(structures) + + # Basic checks - actual values will depend on the model + assert "success_rate" in result.metrics + assert "average_absolute_distance" in result.metrics + assert 0 <= result.metrics["success_rate"] <= 1.0 + assert result.metrics["average_absolute_distance"] >= 0.0 + + +def test_continuous_target_different_metrics(): + """Test continuous target metric with different distance metrics.""" + structures = create_test_structures() + volume = structures[0].volume + + for metric_type in ["absolute", "relative", "squared"]: + metric = SimpleContinuousMetric( + target_value=volume * 2, distance_metric=metric_type + ) + result = metric(structures) + + metric_name = f"average_{metric_type}_distance" + assert metric_name in result.metrics + assert result.metrics[metric_name] > 0.0 + + +def test_continuous_target_top_k(): + """Test continuous target metric with top_k parameter.""" + structures = ( + create_test_structures() * 2 + ) # Duplicate structures to have more samples + volume = structures[0].volume + + metric = SimpleContinuousMetric( + target_value=volume, top_k=3, distance_metric="absolute" + ) + result = metric(structures) + + # Should only consider top 3 closest structures + assert result.metrics["average_absolute_distance"] == 0.0 + + +def test_invalid_distance_metric(): + """Test that invalid distance metric raises error.""" + with pytest.raises(ValueError, match="Invalid distance metric"): + SimpleContinuousMetric(target_value=1.0, distance_metric="invalid") + + +def test_empty_structures(): + """Test behavior with empty structure list.""" + metric = SimpleDiscreteMetric(target_value=1) + result = metric.compute([]) + + # Empty list should return a MetricResult with NaN values + metric_name = metric.name # Use the metric's name + assert np.isnan(result.metrics[metric_name]) + assert result.n_structures == 0 + assert len(result.individual_values) == 0 + assert len(result.failed_indices) == 0 + + +def test_all_failed_structures(): + """Test behavior when all structures fail value extraction.""" + + class FailingMetric(DiscreteTargetMetric): + @staticmethod + def value_extractor(structure: Structure) -> int: + raise ValueError("Always fails") + + metric = FailingMetric(target_value=1) + structures = create_test_structures() + result = metric.compute(structures) + + # All failed structures should return a MetricResult with NaN values + metric_name = metric.name # Use the metric's name + assert np.isnan(result.metrics[metric_name]) + assert result.n_structures == len(structures) + assert len(result.individual_values) == len(structures) + assert all(np.isnan(v) for v in result.individual_values) + assert len(result.failed_indices) == len(structures) + assert all(i in result.failed_indices for i in range(len(structures))) + + +# Mock the external model predictions to avoid actual model loading +@pytest.fixture(autouse=True) +def mock_model_predictions(monkeypatch): + def mock_bandgap_predict(*args, **kwargs): + # Return a fixed bandgap value for testing + return 2.0 + + def mock_hhi_compute(*args, **kwargs): + # Return fixed HHI values for testing + return 0.3 + + monkeypatch.setattr( + "lematerial_forgebench.metrics.conditional_generation.BandgapPropertyTargetMetric.value_extractor", + mock_bandgap_predict, + ) + monkeypatch.setattr( + "lematerial_forgebench.metrics.conditional_generation.HHIProductionMetric.compute_structure", + mock_hhi_compute, + ) + monkeypatch.setattr( + "lematerial_forgebench.metrics.conditional_generation.HHIReserveMetric.compute_structure", + mock_hhi_compute, + ) + + +def test_stable_magnets_initialization(): + """Test that StableMagnets initializes correctly with various parameters.""" + metric = StableMagnets(min_bandgap=1.0, max_bandgap=3.0, hhi_value=0.35, top_k=10) + + assert metric.config.min_bandgap == 1.0 + assert metric.config.max_bandgap == 3.0 + assert metric.config.hhi_value == 0.35 + assert metric.config.top_k == 10 + assert metric.config.target_theory == "PBE" + assert "MEGNet" in metric.config.model + + +def test_stable_magnets_compute_structure(): + """Test that compute_structure returns expected dictionary format.""" + metric = StableMagnets(min_bandgap=1.0, max_bandgap=3.0, hhi_value=0.35) + + # Create a simple test structure + lattice = [[1, 0, 0], [0, 1, 0], [0, 0, 1]] + species = ["Si"] + coords = [[0, 0, 0]] + structure = Structure(lattice, species, coords) + + result = metric.compute_structure(structure, **metric._get_compute_attributes()) + + assert isinstance(result, dict) + assert "bandgap" in result + assert "hhi_production" in result + assert "hhi_reserve" in result + assert result["bandgap"] == 2.0 # From our mock + assert result["hhi_production"] == 0.3 # From our mock + assert result["hhi_reserve"] == 0.3 # From our mock + + +def test_stable_magnets_aggregate_results(): + """Test that aggregate_results correctly evaluates conditions.""" + metric = StableMagnets(min_bandgap=1.0, max_bandgap=3.0, hhi_value=0.35) + + # Create test results that should pass our criteria + test_results = [ + { + "bandgap": 2.0, # Within range [1.0, 3.0] + "hhi_production": 0.3, # Below 0.35 + "hhi_reserve": 0.3, # Below 0.35 + }, + { + "bandgap": 1.5, # Within range [1.0, 3.0] + "hhi_production": 0.2, # Below 0.35 + "hhi_reserve": 0.2, # Below 0.35 + }, + ] + + result = metric.aggregate_results(test_results) + + assert "metrics" in result + assert "success_rate" in result["metrics"] + assert result["metrics"]["success_rate"] == 1.0 # All samples pass + assert result["primary_metric"] == "success_rate" + + +def test_stable_magnets_failing_conditions(): + """Test that aggregate_results correctly identifies failing conditions.""" + metric = StableMagnets(min_bandgap=1.0, max_bandgap=3.0, hhi_value=0.35) + + # Create test results where some fail our criteria + test_results = [ + { + "bandgap": 0.5, # Below min_bandgap + "hhi_production": 0.3, + "hhi_reserve": 0.3, + }, + { + "bandgap": 2.0, # Good + "hhi_production": 0.4, # Above hhi_value + "hhi_reserve": 0.3, + }, + { + "bandgap": 2.0, # Good + "hhi_production": 0.3, + "hhi_reserve": 0.4, # Above hhi_value + }, + ] + + result = 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