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Functions1,670 in github.com/Yangxinsix/curator

⨍ Functions 1,670◇ Types & classes 262
↓ 2 callersFunctionpick_scalar
(value)
curator/model/conversion.py:835
↓ 2 callersMethodrefresh_model_outputs
(self)
curator/model/ensemble.py:37
↓ 2 callersMethodregister_callbacks
(self, target_module: Union[nn.Module, List[nn.Module], None] = None)
curator/model/base.py:245
↓ 2 callersFunctionregister_class_alias
(module_path: str, old_name: str, new_obj: Any)
curator/model/compat.py:11
↓ 2 callersMethodreset
(self)
curator/train/metrics.py:76
↓ 2 callersMethodresolve_inputs
( self, pred: Dict, target: Optional[Dict], prediction_property: str,
curator/train/sampling.py:121
↓ 2 callersFunctionresolve_uncertainty_spec
( *, base_spec: Optional[Any] = None, override_spec: Optional[Any] = None, method: Optional[st
curator/commands/deploy.py:48
↓ 2 callersMethodsafe_divide
(a: torch.Tensor, b: torch.Tensor)
curator/train/metrics.py:172
↓ 2 callersMethodsample
( self, data: Dict, key: str, peer: Optional[Dict] = None, indices: Op
curator/train/sampling.py:85
↓ 2 callersFunctionsample_hessian_indices
( n_atoms: torch.Tensor, num_samples: int, mask: Optional[torch.Tensor] = None, )
curator/layer/_energy_hessian.py:185
↓ 2 callersFunctionsave_npz
(path: Union[str, Path], **payload: Any)
curator/utils.py:30
↓ 2 callersFunctionscalar_to_int
(value: Any, default: int)
curator/model/conversion.py:1171
↓ 2 callersMethodset_info
(self, key: str, value: Any, flags=apsw.SQLITE_OPEN_READWRITE)
curator/data/sql_database.py:317
↓ 2 callersFunctionset_wrapper_config
( *, backend: str = "e3nn", adapter: str = "none", lora_rank: int = 16, lora_alpha: float
curator/layer/wrappers/config.py:159
↓ 2 callersMethodsetup_from_datamodule
(self, dm)
curator/layer/_rescale.py:526
↓ 2 callersFunctionsplit_list
(lst, chunk_or_num, by_chunk_size=False)
curator/utils.py:42
↓ 2 callersFunctionstructure_to_atoms
(struct: BatchStructure)
curator/model/utils.py:148
↓ 2 callersMethodtest_dataloader
(self)
curator/data/datamodule.py:282
↓ 2 callersFunctiontp_out_irreps_with_instructions
( irreps1: o3.Irreps, irreps2: o3.Irreps, target_irreps: o3.Irreps )
curator/layer/utils.py:67
↓ 2 callersMethodtrain_dataloader
(self)
curator/data/datamodule.py:259
↓ 2 callersMethodtransform_simple
(self, atomic_features: torch.Tensor, layer_idx: int)
curator/layer/feature/projector.py:60
↓ 2 callersMethodunhook
(self)
curator/layer/feature/extractor.py:48
↓ 2 callersFunctionunwrap_single_domain
(module, *, label: str)
curator/model/conversion.py:827
↓ 2 callersFunctionunwrap_single_domain_module
(module)
curator/model/conversion.py:95
↓ 2 callersMethodupdate_model_outputs
(self, outputs: Union[List[str], str])
curator/layer/_grad_output.py:28
↓ 2 callersMethodval_dataloader
(self)
curator/data/datamodule.py:271
↓ 2 callersFunctionwrap_positions
Wrap positions into the unit cell
curator/data/_neighborlist.py:75
↓ 2 callersFunctionwrite_json
(path: Union[str, Path], payload: Any, indent: int = 2)
curator/utils.py:22
↓ 1 callersFunctionU_matrix_real
( irreps_in: Union[str, o3.Irreps], irreps_out: Union[str, o3.Irreps], correlation: int, norma
curator/layer/utils.py:217
↓ 1 callersMethod__getitem__
(self, index)
curator/data/dataset.py:78
↓ 1 callersMethod__init__
(self)
curator/simulate/lammps_mliap_interface.py:25
↓ 1 callersMethod__init__
( self, model: Union[torch.nn.Module, List[str], str, List[torch.nn.Module]], cutoff:
curator/simulate/core/calculator.py:14
↓ 1 callersMethod__init__
(self, module: nn.Module, mode: str)
curator/model/external/backbone.py:96
↓ 1 callersMethod__init__
( self, filename, flags=apsw.SQLITE_OPEN_READONLY, extra_columns: Optional[Dic
curator/data/sql_database.py:58
↓ 1 callersMethod__init__
( self, ase_db: Union[List[Atoms], TrajectoryReader, str, List[str]], cutoff: float=
curator/data/dataset.py:16
↓ 1 callersMethod__init__
ASE data reader Args: cutoff (Optional[float], optional): Cutoff radius. Defaults to None. compute_neighbor_list (boo
curator/data/_data_reader.py:101
↓ 1 callersMethod__init__
( self, batch_size: int, data_type: DataTypeName = 'Ase', # select from ['Ase'
curator/data/datamodule.py:59
↓ 1 callersMethod__init__
(self)
curator/data/_transform.py:7
↓ 1 callersMethod__init__
( self, irreps_in: Optional[o3.Irreps]=None, irreps_out: Optional[o3.Irreps]=None,
curator/layer/_atomic_linear.py:10
↓ 1 callersMethod__init__
( self, p: int = 6, trainable: bool = False, screening_exponent: float = 0.300
curator/layer/_pair_repulsion.py:31
↓ 1 callersMethod__init__
( self, irreps_in: o3.Irreps, irrep_out: o3.Irreps, correlation: int,
curator/layer/_symmetric_contraction.py:83
↓ 1 callersMethod__init__
(self, mask_key: Optional[str] = None)
curator/layer/_energy_hessian.py:232
↓ 1 callersMethod__init__
(self, cutoff: float)
curator/layer/cutoff.py:25
↓ 1 callersMethod__init__
( self, *args, elora_rank: int = 16, elora_alpha: float = 16.0, elora_
curator/layer/wrappers/elora.py:60
↓ 1 callersMethod__init__
( self, *args, rank: int = 16, alpha: float = 16.0, elora_freeze_base:
curator/layer/wrappers/oeq_elora.py:12
↓ 1 callersMethod__init__
Base class for model outputs. Args: name (str): Name of the output loss_fn (Optional[nn.Module], optional): Loss fu
curator/train/model_output.py:14
↓ 1 callersMethod__init__
(self, label_key, value_key, dist_sync_on_step=False, compute_overall=True)
curator/train/metrics.py:20
↓ 1 callersMethod__repr__
(self)
curator/data/datamodule.py:766
↓ 1 callersMethod__repr__
(self)
curator/data/datamodule.py:978
↓ 1 callersFunction_aggregate_forces
Reconstruct atomic forces from per-edge forces following GradientOutput logic.
test/mliap/test_mliap_conversion.py:13
↓ 1 callersMethod_any_is_nan
(*vals)
curator/data/sql_database.py:226
↓ 1 callersMethod_apply_bias
( self, output: torch.Tensor, bias: Optional[torch.Tensor], )
curator/layer/wrappers/oeq.py:581
↓ 1 callersMethod_apply_stage
(self, trainer: "pl.Trainer", pl_module: "pl.LightningModule", stage)
curator/train/callbacks.py:84
↓ 1 callersFunction_as_command
(value: Any)
curator/simulate/engines/lammps/engine.py:36
↓ 1 callersFunction_as_plain_spec
(spec: Optional[Any])
curator/simulate/uncertainty/_deploy.py:22
↓ 1 callersMethod_attach_to_backend
(self, fn: Callable[[], None], interval: int)
curator/simulate/core/engine.py:21
↓ 1 callersMethod_batch_graphs
(self, atoms_list: list[Atoms])
curator/model/adapter/matgl.py:170
↓ 1 callersFunction_bias_instruction_slices
( *, irreps_out: o3.Irreps, instructions: Iterable[Any], )
curator/layer/wrappers/oeq.py:146
↓ 1 callersMethod_blob
Convert numpy array to blob/buffer object.
curator/data/sql_database.py:235
↓ 1 callersMethod_build_batch
(self, data)
curator/model/adapter/esen.py:110
↓ 1 callersMethod_build_batch
(self, data)
curator/model/adapter/allegro.py:69
↓ 1 callersMethod_build_calculators
( self, models: List[nn.Module], feature_specs: List[FeatureSpec], )
curator/select/active_learning.py:370
↓ 1 callersFunction_build_curator_mace_model
( mace_model, domain_to_head_idx: Dict[str, int], *, mode: Literal["single", "multi"], )
curator/model/conversion.py:624
↓ 1 callersMethod_build_domain_loss_scales
(self)
curator/model/lit_module.py:136
↓ 1 callersMethod_build_graph_converter
(self, element_types: tuple[str, ...], cutoff: float)
curator/model/adapter/matgl.py:146
↓ 1 callersFunction_build_hidden_irreps
( num_features: Sequence[int], lmax: int, parity: bool, )
curator/model/nequip.py:48
↓ 1 callersMethod_build_image_idx
(dataset: torch.utils.data.Dataset)
curator/layer/feature/calculator.py:174
↓ 1 callersMethod_build_kme
(spec: FeatureSpec)
curator/layer/feature/kernel.py:44
↓ 1 callersMethod_build_mace_batch
(self, data: properties.Type)
curator/model/adapter/mace.py:130
↓ 1 callersFunction_build_mace_from_curator_impl
(curator_model)
curator/model/conversion.py:805
↓ 1 callersMethod_build_native_batch
(self, data: properties.Type)
curator/model/external/backbone.py:182
↓ 1 callersMethod_build_neighbor_list
(self, pos: torch.Tensor, cell: torch.Tensor)
curator/data/_neighborlist.py:56
↓ 1 callersMethod_build_optimizer_param_groups
(self)
curator/model/lit_module.py:548
↓ 1 callersMethod_build_runtime_tp
(self, dtype: torch.dtype)
curator/layer/wrappers/oeq.py:186
↓ 1 callersMethod_build_template_variables
(self, steps: int)
curator/simulate/engines/lammps/engine.py:193
↓ 1 callersFunction_calculate_fan_in
(in_features: int)
curator/layer/wrappers/scalar.py:12
↓ 1 callersMethod_call_model
(self, model, batch, data, natoms: int, n_ghost: int, use_ghost_exchange: bool)
curator/simulate/lammps_mliap_interface.py:354
↓ 1 callersFunction_camel_to_snake
(name: str)
curator/config_utils.py:51
↓ 1 callersFunction_camel_to_snake
(name: str)
curator/utils.py:311
↓ 1 callersMethod_coerce_node_features
(self, feature_tensor: torch.Tensor, native_batch, data: properties.Type)
curator/model/external/backbone.py:213
↓ 1 callersFunction_collate_atoms_dicts
(atoms_list: List[Dict[str, torch.Tensor]], pin_memory: bool)
curator/data/collate_atoms_data.py:17
↓ 1 callersFunction_compose_model_config
(model_config, *, data_config=None, task_config=None)
curator/utils.py:104
↓ 1 callersMethod_compute
( self, calculators: List[FeatureCalculator], kernel_names: List[str], )
curator/layer/feature/statistics.py:180
↓ 1 callersMethod_compute_cache
( self, calculators: List[FeatureCalculator], kernel_names: List[str], )
curator/layer/feature/statistics.py:190
↓ 1 callersMethod_compute_full_gradient
(self, feats: list[torch.Tensor], grads: list[torch.Tensor])
curator/layer/feature/projector.py:46
↓ 1 callersMethod_compute_store
(self, calculators: List[FeatureCalculator], kernel_names: List[str])
curator/layer/feature/statistics.py:212
↓ 1 callersFunction_convert_cueq_to_e3nn_impl
(model)
curator/model/conversion.py:1411
↓ 1 callersFunction_convert_e3nn_to_cueq_impl
(model)
curator/model/conversion.py:1403
↓ 1 callersFunction_convert_model_wrapper_impl
( model: torch.nn.Module, wrapper_config, *, target_dtype: torch.dtype | None = None, )
curator/model/conversion.py:1334
↓ 1 callersFunction_convert_multi_to_selected_domains_impl
( model: torch.nn.Module, *, domains: Optional[Union[str, int, List[Union[str, int]]]] = None, )
curator/model/conversion.py:386
↓ 1 callersFunction_convert_multi_to_single_domain_impl
( model: torch.nn.Module, *, domain: Optional[Union[str, int]] = "last", )
curator/model/conversion.py:349
↓ 1 callersFunction_convert_parse_args
(argv: Optional[List[str]] = None)
curator/commands/convert.py:8
↓ 1 callersFunction_convert_single_to_multi_domain_impl
( model: torch.nn.Module, *, template_domain: str = "0", domains: Optional[List[Union[str, int
curator/model/conversion.py:231
↓ 1 callersMethod_convert_to_cpu
(self, tensor)
curator/simulate/core/calculator.py:49
↓ 1 callersFunction_cosine_cutoff
Calculate cutoff value based on distance. This uses the cosine Behler-Parinello cutoff function: f(d) = 0.5*(cos(pi*d/d_cut)+1) for d <
curator/layer/cutoff.py:10
↓ 1 callersFunction_create_curator_mace_representation
( mace_model, )
curator/model/conversion.py:510
↓ 1 callersFunction_create_model_from_mace_impl
( mace_model, head: Optional[Union[str, int]] = None, *, mode: Literal["auto", "single", "mult
curator/model/conversion.py:764
↓ 1 callersFunction_create_model_from_nequip_impl
(nequip_model)
curator/model/conversion.py:1072
↓ 1 callersMethod_current_species_numbers
(self)
curator/model/lit_module.py:684
↓ 1 callersMethod_deblob
Convert blob/buffer object to numpy array.
curator/data/sql_database.py:277
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