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if name in variable_names: - variable_names.remove(name) + variable_names = list(self.vocs.variable_names) + excluded = set(self.fixed_features or {}) | set(self.contextual_variables) + variable_names = [n for n in variable_names if n not in excluded] return variable_names def _get_bounds(self) -> torch.Tensor: @@ -984,25 +982,15 @@ def _get_optimization_bounds(self): turbo_bounds = self.turbo_controller.get_trust_region(self) bounds = rectilinear_domain_union(bounds, turbo_bounds) - # if fixed features key is in vocs then we need to remove the bounds - # associated with that key - if self.fixed_features is not None: - # grab variable name indices that are NOT in fixed features - indices = [] - for idx, name in enumerate(self.vocs.variable_names): - if name not in self.fixed_features: - indices += [idx] - - # grab indexed bounds - bounds = bounds[:, indices] - - # if we have contextual variables we also need to remove the bounds associated with those variables - if self.contextual_variables: - indices = [] - for idx, name in enumerate(self.vocs.variable_names): - if name not in self.contextual_variables: - indices += [idx] - + # if fixed features or contextual variables are present, remove their bounds + excluded = set(self.fixed_features or {}) | set(self.contextual_variables) + if excluded: + # compute keep-indices once from the original variable list + indices = [ + idx + for idx, name in enumerate(self.vocs.variable_names) + if name not in excluded + ] bounds = bounds[:, indices] bounds = bounds.to(**self.tkwargs) diff --git a/xopt/tests/generators/bayesian/test_contextual_bo.py b/xopt/tests/generators/bayesian/test_contextual_bo.py index 297dd6275..791cd6834 100644 --- a/xopt/tests/generators/bayesian/test_contextual_bo.py +++ b/xopt/tests/generators/bayesian/test_contextual_bo.py @@ -7,7 +7,7 @@ from xopt.generators.bayesian.upper_confidence_bound import ( UpperConfidenceBoundGenerator, ) -from xopt.vocs import VOCS, ContextualVariable +from xopt.vocs import VOCS, ContextualVariable, convert_dataframe_to_inputs import pytest import torch import numpy as np @@ -132,3 +132,53 @@ def test_visualize_model_with_contextual_axis_warns(self): show_acquisition=True, n_grid=5, ) + + def test_candidate_names_excludes_contextual_and_fixed(self): + """_candidate_names must exclude both fixed features and contextual variables.""" + # VOCS: x1 (controllable), x2 (contextual), x3 (controllable) + vocs = VOCS( + variables={"x1": [0, 1], "x2": ContextualVariable(), "x3": [0, 1]}, + objectives={"y": "MAXIMIZE"}, + ) + generator = UpperConfidenceBoundGenerator(vocs=vocs) + + # Without fixed features: only contextual x2 excluded + assert generator._candidate_names == ["x1", "x3"] + + # With x3 fixed: both x2 (contextual) and x3 (fixed) excluded + generator.fixed_features = {"x3": 0.5} + assert generator._candidate_names == ["x1"] + + # Calling _candidate_names multiple times must not mutate vocs + _ = generator._candidate_names + assert generator.vocs.variable_names == ["x1", "x2", "x3"] + + def test_optimization_bounds_excludes_contextual_and_fixed(self): + """_get_optimization_bounds must correctly exclude both fixed features and + contextual variables in a single pass, avoiding double-slicing.""" + # VOCS: x1 [0,1], x2 contextual, x3 [0,2] + vocs = VOCS( + variables={"x1": [0, 1], "x2": ContextualVariable(), "x3": [0, 2]}, + objectives={"y": "MAXIMIZE"}, + ) + generator = UpperConfidenceBoundGenerator(vocs=vocs) + + # With x3 fixed: only x1 bounds should remain + generator.fixed_features = {"x3": 1.0} + bounds = generator._get_optimization_bounds() + assert bounds.shape == (2, 1) + assert torch.allclose(bounds, torch.tensor([[0.0], [1.0]]).double()) + + def test_convert_dataframe_to_inputs_error_message_contextual(self): + """The error message when input columns mismatch must mention non-contextual + variables so users are not confused by contextual variables being absent.""" + vocs = VOCS( + variables={"x1": [0, 1], "x2": ContextualVariable()}, + objectives={"y": "MAXIMIZE"}, + ) + # Providing x2 (contextual) instead of x1 should raise with an informative message + with pytest.raises( + ValueError, + match="non-contextual", + ): + convert_dataframe_to_inputs(vocs, pd.DataFrame({"x2": [0.5]})) diff --git a/xopt/vocs.py b/xopt/vocs.py index dea42a9b8..843f40327 100644 --- a/xopt/vocs.py +++ b/xopt/vocs.py @@ -185,7 +185,9 @@ def convert_dataframe_to_inputs( if not isinstance(vocs.variables[name], ContextualVariable) ] if not set(non_contextual_variable_names) == set(data.keys()): - raise ValueError("input dataframe column set must equal set of vocs variables") + raise ValueError( + "input dataframe column set must equal set of non-contextual vocs variables" + ) # only keep the variables inner_copy = data.copy()