diff --git a/examples/N2H_Ag111_dissociation/N2H_Ag111.py b/examples/N2H_Ag111_dissociation/N2H_Ag111.py index c7f2e87d..74084acd 100644 --- a/examples/N2H_Ag111_dissociation/N2H_Ag111.py +++ b/examples/N2H_Ag111_dissociation/N2H_Ag111.py @@ -7,7 +7,6 @@ from finetuna.utils import calculate_surface_k_points if __name__ == "__main__": - traj = Trajectory("N2H_Ag111.traj") # change this path to your trajectory file ml_potential = FinetunerCalc( diff --git a/examples/beef/online_al_beef_example.py b/examples/beef/online_al_beef_example.py index 553cbd33..c438d452 100644 --- a/examples/beef/online_al_beef_example.py +++ b/examples/beef/online_al_beef_example.py @@ -71,7 +71,6 @@ vasp_inputs["ibrion"] = -1 with VaspInteractive(**vasp_inputs) as parent_calc: - learner = OnlineLearner( learner_params={ "query_every_n_steps": 100, diff --git a/examples/online_al/online_al_example.py b/examples/online_al/online_al_example.py index 1b060a84..657862e8 100644 --- a/examples/online_al/online_al_example.py +++ b/examples/online_al/online_al_example.py @@ -7,7 +7,6 @@ from finetuna.utils import calculate_surface_k_points if __name__ == "__main__": - traj = Trajectory("random1447590.traj") # change this path to your trajectory file ml_potential = FinetunerCalc( diff --git a/examples/quantum_espresso/qe_gpu_online_al_example.py b/examples/quantum_espresso/qe_gpu_online_al_example.py index 41da0807..a63e9863 100644 --- a/examples/quantum_espresso/qe_gpu_online_al_example.py +++ b/examples/quantum_espresso/qe_gpu_online_al_example.py @@ -15,7 +15,6 @@ import os if __name__ == "__main__": - traj = Trajectory("ch3_cu_final.traj") # change this path to your trajectory file ml_potential = FinetunerCalc( diff --git a/finetuna/atomistic_methods.py b/finetuna/atomistic_methods.py index 82cd844d..a50bfa62 100644 --- a/finetuna/atomistic_methods.py +++ b/finetuna/atomistic_methods.py @@ -23,7 +23,8 @@ def __init__(self, starting_images, intermediate_samples=3): ---------- starting_images: list. Initial and final images to be used for the NEB. - intermediate_samples: int. Number of intermediate samples to be used in constructing the NEB""" + intermediate_samples: int. Number of intermediate samples to be used in constructing the NEB + """ self.starting_images = copy.deepcopy(starting_images) self.intermediate_samples = intermediate_samples diff --git a/finetuna/finetuner_utils/utils.py b/finetuna/finetuner_utils/utils.py index 3ed77c05..4c1424ee 100644 --- a/finetuna/finetuner_utils/utils.py +++ b/finetuna/finetuner_utils/utils.py @@ -26,6 +26,7 @@ def close_db(self): from ocpmodels.common.registry import registry from ocpmodels.models.gemnet.gemnet import GemNetT + # imported in __init__.py @registry.register_model("gemnet_t_uncertainty") class GemNetTUncertainty(GemNetT): diff --git a/finetuna/ml_potentials/finetuner_ensemble_calc.py b/finetuna/ml_potentials/finetuner_ensemble_calc.py index d9acf622..1ec513d0 100644 --- a/finetuna/ml_potentials/finetuner_ensemble_calc.py +++ b/finetuna/ml_potentials/finetuner_ensemble_calc.py @@ -48,7 +48,6 @@ def __init__( checkpoint_paths: "list[str]", mlp_params: dict = {}, ) -> None: - # self.model_classes = model_classes # self.model_paths = model_paths self.checkpoint_paths = checkpoint_paths diff --git a/finetuna/mongo.py b/finetuna/mongo.py index 36aec6a1..a72b89c3 100644 --- a/finetuna/mongo.py +++ b/finetuna/mongo.py @@ -200,7 +200,6 @@ def _make_results_dict(atoms): # Results. This may duplicate information in the calculator, # but we have no control on what the calculator does. if calculator: - if not calculator.calculation_required(atoms, ["energy"]): results_dict["energy"] = atoms.get_potential_energy(apply_constraint=False) diff --git a/finetuna/ocp_models/gemnet_t/int_descriptor_gemnet_t.py b/finetuna/ocp_models/gemnet_t/int_descriptor_gemnet_t.py index 97c47423..87d0c93b 100644 --- a/finetuna/ocp_models/gemnet_t/int_descriptor_gemnet_t.py +++ b/finetuna/ocp_models/gemnet_t/int_descriptor_gemnet_t.py @@ -21,7 +21,6 @@ def __init__( checkpoint_path, cpu=True, ): - if cpu: map_location = torch.device("cpu") else: