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Functions1,670 in github.com/Yangxinsix/curator

⨍ Functions 1,670◇ Types & classes 262
↓ 1 callersFunction_descriptor_specs_from_channelwise
(irreps_in1, irreps_in2, filter_irreps_out)
curator/layer/wrappers/cueq_elora.py:139
↓ 1 callersFunction_descriptor_specs_from_fctp
(irreps_in1, irreps_in2, irreps_out)
curator/layer/wrappers/cueq_elora.py:121
↓ 1 callersFunction_descriptor_specs_from_linear
(irreps_in, irreps_out)
curator/layer/wrappers/cueq_elora.py:107
↓ 1 callersMethod_device_dtype
(self)
curator/model/adapter/mace.py:161
↓ 1 callersFunction_dictify_sequence_nodes
(config: Optional[DictConfig])
curator/config_utils.py:100
↓ 1 callersFunction_dictify_sequence_nodes
(config: Optional[DictConfig])
curator/utils.py:427
↓ 1 callersFunction_disable_internal_neighborlists
(model_obj)
curator/commands/deploy.py:205
↓ 1 callersFunction_edge_keys
(edge_idx: torch.Tensor, edge_diff: torch.Tensor)
test/test_native_neighborlist.py:14
↓ 1 callersMethod_effective_weight
(self)
curator/layer/wrappers/scalar.py:64
↓ 1 callersMethod_ensure_buffer_name
(buffer_names: list[str], idx: int, prefix: str)
curator/layer/feature/kme.py:179
↓ 1 callersMethod_ensure_data_columns
(self, keys: List[str], cursor)
curator/data/sql_database.py:137
↓ 1 callersMethod_ensure_feat_bias
(self, feat: torch.Tensor, layer_idx: int)
curator/layer/feature/projector.py:227
↓ 1 callersMethod_ensure_feat_proj
(self, feat: torch.Tensor, layer_idx: int)
curator/layer/feature/projector.py:112
↓ 1 callersMethod_ensure_feat_weight
(self, feat: torch.Tensor, layer_idx: int)
curator/layer/feature/projector.py:219
↓ 1 callersMethod_ensure_grad_bias
(self, grad: torch.Tensor, layer_idx: int)
curator/layer/feature/projector.py:243
↓ 1 callersMethod_ensure_grad_proj
(self, grad: torch.Tensor, layer_idx: int)
curator/layer/feature/projector.py:120
↓ 1 callersMethod_ensure_grad_weight
(self, grad: torch.Tensor, layer_idx: int)
curator/layer/feature/projector.py:235
↓ 1 callersMethod_ensure_image_idx
(data: properties.Type, key: str)
curator/layer/_rescale.py:375
↓ 1 callersMethod_ensure_image_index
(self, data: properties.Type)
curator/layer/_atomwise_nn.py:436
↓ 1 callersMethod_ensure_simple_bias
(self, atomic_features: torch.Tensor, layer_idx: int)
curator/layer/feature/projector.py:263
↓ 1 callersMethod_ensure_simple_proj
(self, atomic_features: torch.Tensor, layer_idx: int)
curator/layer/feature/projector.py:128
↓ 1 callersMethod_ensure_simple_weight
(self, atomic_features: torch.Tensor, layer_idx: int)
curator/layer/feature/projector.py:251
↓ 1 callersMethod_export_readout_factory
(self)
curator/model/external/backbone.py:264
↓ 1 callersFunction_feature_spec_presets
()
curator/layer/feature/common.py:50
↓ 1 callersMethod_filter_set
( self, dataset: torch.utils.data.Dataset, label: str, )
curator/select/active_learning.py:391
↓ 1 callersMethod_force_variance_from_edge_stack
( self, edge_forces_stack: torch.Tensor, edge_index: torch.Tensor, natoms: int
curator/model/ensemble.py:108
↓ 1 callersMethod_forces_from_item
(item)
curator/select/filter.py:120
↓ 1 callersMethod_forward_model
(self, batch, data, natoms: int, n_ghost: int, use_ghost_exchange: bool)
curator/simulate/lammps_mliap_interface.py:364
↓ 1 callersMethod_forward_with_internal_weight
( self, *inputs, effective_weight: torch.Tensor, **kwargs, )
curator/layer/wrappers/cueq_elora.py:352
↓ 1 callersMethod_forward_with_manual_forces
Fallback path when the checkpoint's GradientOutput autograd fails (e.g., detached energy).
curator/interface/torchsim.py:144
↓ 1 callersMethod_get_batch_weight
(self, batch: Dict)
curator/model/lit_module.py:127
↓ 1 callersMethod_get_domain
(self, data: properties.Type)
curator/layer/_atomwise_nn.py:423
↓ 1 callersMethod_get_domain_id
(self, batch: Dict)
curator/model/lit_module.py:160
↓ 1 callersMethod_get_domain_loss_mode
(self)
curator/model/lit_module.py:194
↓ 1 callersMethod_get_head_per_species_shift
Compute per-species shift for a property (dict of atomic_number -> value). - For structure-level additive properties, solve a least-
curator/data/datamodule.py:429
↓ 1 callersMethod_get_scale_shift
Compute (shift, scale) statistics for a given property key. Generic: no special-casing beyond optional per-species shift.
curator/data/datamodule.py:569
↓ 1 callersMethod_get_unc_value
(self, ctx: SimContext, key: str, idx: Optional[int] = None)
curator/simulate/callbacks/thermo_uncertainty.py:131
↓ 1 callersFunction_has_cueq_math_dtype_mismatch
( model: nn.Module, *, target_dtype: torch.dtype | None, )
curator/layer/wrappers/patch.py:74
↓ 1 callersMethod_heads_summary
(self)
curator/data/datamodule.py:777
↓ 1 callersFunction_import_oeq
()
curator/layer/wrappers/oeq.py:51
↓ 1 callersFunction_import_oeq_symmetric_contraction
()
curator/layer/wrappers/oeq.py:58
↓ 1 callersMethod_in_range
(self, max_force: float)
curator/select/filter.py:133
↓ 1 callersMethod_index_map
( original: torch.utils.data.Dataset, filtered: torch.utils.data.Dataset, )
curator/select/active_learning.py:491
↓ 1 callersFunction_infer_cutoff
(model)
curator/simulate/evaluator.py:18
↓ 1 callersMethod_infer_cutoff
(self)
curator/model/external/backbone.py:179
↓ 1 callersFunction_infer_esen_cutoff
(backbone: nn.Module)
curator/model/external/esen.py:24
↓ 1 callersFunction_infer_sequence_key
(entry: Any, idx: int, prefix: str)
curator/config_utils.py:57
↓ 1 callersFunction_infer_sequence_key
(entry: Any, idx: int, prefix: str)
curator/utils.py:315
↓ 1 callersMethod_init_combined
( self, output: Dict[str, torch.Tensor], module: AtomwiseNN, n_atoms: int,
curator/layer/_atomwise_nn.py:477
↓ 1 callersMethod_init_pathwise_elora
( self, weight_shape: tuple[int, ...] | None, path_specs: list[_CueqPathSpec],
curator/layer/wrappers/cueq_elora.py:218
↓ 1 callersMethod_init_reader
(self)
curator/simulate/evaluator.py:55
↓ 1 callersMethod_init_reader
(self)
curator/evaluate/evaluator.py:45
↓ 1 callersMethod_init_rescale_debug_logger
(self)
curator/model/lit_module.py:1026
↓ 1 callersMethod_initialize_device
(self, data)
curator/simulate/lammps_mliap_interface.py:270
↓ 1 callersMethod_is_combined_batch
(self, batch: Dict)
curator/model/lit_module.py:113
↓ 1 callersMethod_is_cuda_array
(value)
curator/simulate/lammps_mliap_interface.py:118
↓ 1 callersFunction_is_hydra_args
(args: List[str])
curator/commands/evaluate.py:82
↓ 1 callersMethod_kernel_matrix
( self, pool_stats: FeatureStatistics, pool_features: Dict[str, torch.Tensor],
curator/select/active_learning.py:315
↓ 1 callersMethod_kernel_names_from_calculators
(calculators: List[FeatureCalculator])
curator/layer/feature/statistics.py:161
↓ 1 callersFunction_load_energy_readout_from_source
( target_model: torch.nn.Module, source_model: torch.nn.Module, )
curator/model/conversion.py:91
↓ 1 callersMethod_load_features
( self, cache: Optional[Dict[str, List[List[torch.Tensor]]]], kernel_names: List[str],
curator/layer/feature/statistics.py:266
↓ 1 callersFunction_load_model
(config: DictConfig, *, build_dtype=None)
curator/commands/train.py:43
↓ 1 callersFunction_load_official_mace_as_curator_impl
( model_ref: Union[str, Path], *, head: Optional[Union[str, int]] = None, device: Optional[tor
curator/model/conversion.py:989
↓ 1 callersFunction_load_official_nequip_as_curator_impl
( model_ref: Union[str, Path], *, device: Optional[torch.device] = None, compile_mode: str = "
curator/model/conversion.py:1031
↓ 1 callersFunction_load_official_nequip_saved_model
( model_ref: Union[str, Path], *, compile_mode: str = "eager", )
curator/model/conversion.py:1045
↓ 1 callersFunction_load_pretrained_weights_from_model_impl
( target_model: torch.nn.Module, source_model: torch.nn.Module, )
curator/model/conversion.py:146
↓ 1 callersMethod_log_domain_debug
(self, prefix: str, batch: Dict)
curator/model/lit_module.py:937
↓ 1 callersMethod_log_multi_domain_rescale
(self, prefix: str, layer: nn.Module, batch: Dict)
curator/model/lit_module.py:980
↓ 1 callersMethod_log_rescale_configuration
(self)
curator/model/lit_module.py:738
↓ 1 callersMethod_log_rescale_layers
(self, prefix: str, batch: Dict)
curator/model/lit_module.py:952
↓ 1 callersMethod_log_runtime_configuration
(self)
curator/model/lit_module.py:645
↓ 1 callersMethod_log_stage
(self, stage, freeze_summary, unfreeze_summary, lr_summary)
curator/train/callbacks.py:181
↓ 1 callersMethod_log_system_info
(self)
curator/simulate/core/simulator.py:89
↓ 1 callersMethod_loss_scale_factor
(self, output: ModelOutput, batch: Dict)
curator/model/lit_module.py:174
↓ 1 callersMethod_make_calc
(self, atoms: Optional[Atoms] = None)
curator/simulate/callbacks/calc.py:53
↓ 1 callersFunction_make_channelwise_reference_specs
( reference_instructions, )
curator/layer/wrappers/cueq_elora.py:92
↓ 1 callersFunction_make_fctp_reference_specs
(irreps_in1, irreps_in2, irreps_out)
curator/layer/wrappers/cueq_elora.py:74
↓ 1 callersMethod_make_head_projection
( self, in_features: Union[int, o3.Irreps], head: HeadConfig, )
curator/layer/_atomwise_nn.py:229
↓ 1 callersFunction_make_linear_reference_specs
(irreps_in, irreps_out)
curator/layer/wrappers/cueq_elora.py:60
↓ 1 callersMethod_make_readout
(self)
curator/layer/_atomwise_nn.py:187
↓ 1 callersMethod_make_separate_readout
(self)
curator/layer/_atomwise_nn.py:241
↓ 1 callersFunction_make_symmetric_contraction_reference_specs
( irreps_in, irreps_out, correlation: int, num_elements: int | None, )
curator/layer/wrappers/cueq_elora.py:178
↓ 1 callersMethod_manage_profiling
(self)
curator/simulate/lammps_mliap_interface.py:495
↓ 1 callersFunction_matrix_shape_from_tensor
(shape: Sequence[int])
curator/layer/wrappers/utils.py:79
↓ 1 callersMethod_maybe_parse_list
Handle bracketed list strings from CLI (e.g., "[a,b]").
curator/simulate/uncertainty/auto.py:76
↓ 1 callersMethod_maybe_rms_norm
(self, block: torch.Tensor)
curator/layer/feature/kme.py:93
↓ 1 callersMethod_maybe_rms_norm
(self, block: torch.Tensor)
curator/layer/feature/projector.py:63
↓ 1 callersMethod_merge_pathwise_elora
(self, target: nn.Parameter)
curator/layer/wrappers/cueq_elora.py:268
↓ 1 callersMethod_move_kernel_projectors_to_device
(model: torch.nn.Module, device: torch.device)
curator/simulate/lammps_mliap_interface.py:170
↓ 1 callersMethod_native_pairs_to_curator_edges
( self, result, pos: torch.Tensor, cell: Union[torch.Tensor, None], )
curator/data/_neighborlist.py:246
↓ 1 callersFunction_normalize_adapter
(adapter: Optional[str])
curator/layer/wrappers/config.py:51
↓ 1 callersFunction_normalize_backend
(backend: Optional[str])
curator/layer/wrappers/config.py:33
↓ 1 callersMethod_normalize_dataset
Treat empty/None/null datasets as missing to avoid accidental Maha.
curator/simulate/uncertainty/auto.py:86
↓ 1 callersFunction_normalize_device
(device: Optional[str])
curator/commands/evaluate.py:92
↓ 1 callersMethod_normalize_features
(features: torch.Tensor)
curator/layer/feature/statistics.py:289
↓ 1 callersMethod_normalize_group_names
(self, names)
curator/train/callbacks.py:163
↓ 1 callersMethod_normalize_lattice
(lat: torch.Tensor)
curator/model/adapter/matgl.py:160
↓ 1 callersFunction_normalize_lora_target_groups
( groups: Optional[Sequence[Any] | str], )
curator/layer/wrappers/config.py:62
↓ 1 callersFunction_normalize_num_features
( num_features: Union[int, Sequence[int], None], lmax: int, )
curator/model/nequip.py:32
↓ 1 callersFunction_normalize_raw_feature
(raw_feature: str)
curator/layer/feature/common.py:45
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