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Functions1,670 in github.com/Yangxinsix/curator

⨍ Functions 1,670◇ Types & classes 262
↓ 3 callersMethod_use_atomwise_mode
(self, target_key: str)
curator/layer/_rescale.py:113
↓ 3 callersFunctionadd
curator/native/neighbors.cpp:168
↓ 3 callersMethodapply
( self, data: properties.Type, sign: float = 1.0, )
curator/layer/_rescale.py:184
↓ 3 callersFunctionapply_transforms
(model: Any)
curator/commands/train.py:77
↓ 3 callersMethodbuild_context
(self, heads: List)
curator/data/datamodule.py:676
↓ 3 callersFunctionbuild_image_index
(n_atoms: torch.Tensor, device: torch.device)
curator/model/utils.py:81
↓ 3 callersFunctionclamp_rank
(rows: int, cols: int, rank: int)
curator/layer/wrappers/utils.py:72
↓ 3 callersMethodcompute
(self, extracted: ExtractedFeatures)
curator/layer/feature/kernel.py:27
↓ 3 callersFunctiondot
curator/native/neighbors.cpp:148
↓ 3 callersFunctionensure_oeq_runtime_available
()
curator/layer/wrappers/oeq.py:45
↓ 3 callersMethodevaluate
(self, datapath: Union[str, Sequence[str], Iterable[Atoms]])
curator/simulate/evaluator.py:77
↓ 3 callersFunctionextract_pbc
(data: properties.Type, batch_size: int)
curator/model/utils.py:65
↓ 3 callersMethodformat
(self, record)
curator/utils.py:362
↓ 3 callersFunctionget_config_wrapper_config
( config_like: DictConfig | Mapping[str, Any] | WrapperConfig | None )
curator/layer/wrappers/config.py:126
↓ 3 callersMethodget_ekin
(self, ctx: SimContext)
curator/simulate/callbacks/thermo.py:109
↓ 3 callersFunctionget_jacobian
( forces: torch.Tensor, positions: torch.Tensor, grad_outputs: torch.Tensor, create_graph: boo
curator/layer/_energy_hessian.py:7
↓ 3 callersFunctioninfer_cell_offsets
( edge_index: torch.Tensor, positions: torch.Tensor, cell: Optional[torch.Tensor], edge_diff:
curator/model/utils.py:166
↓ 3 callersMethodinit
interface/ML-IAP/mliap_data.cpp:99
↓ 3 callersMethodinitialize_modules
(self, datamodule: LightningDataModule)
curator/model/base.py:225
↓ 3 callersFunctionis_external_model_spec
(raw: str)
curator/model/adapter/utils.py:67
↓ 3 callersFunctioniter_batches
( dataset: Union[Dataset, DataLoader], batch_size: int, device=None, dtype: Optional[torch.dty
curator/data/utils.py:193
↓ 3 callersFunctionload_external_model
(raw: str, device: Optional[torch.device] = None)
curator/model/adapter/utils.py:72
↓ 3 callersMethodlog_head
(self, loss_dict, metrics_dict, stage='train')
curator/model/lit_module.py:791
↓ 3 callersFunctionmake_bytearray_int8
curator/native/neighbors.cpp:290
↓ 3 callersFunctionmerge
(base: dict, override: dict)
curator/commands/deploy.py:58
↓ 3 callersFunctionnormalize_edge_index
(edge_index: torch.Tensor)
curator/model/utils.py:38
↓ 3 callersFunctionparse_external_model_spec
(raw: str)
curator/model/adapter/utils.py:42
↓ 3 callersFunctionprepare_deploy_uncertainty
( model, spec: Optional[Any], *, lammps_mliap: bool = False, torchscript: bool = True, )
curator/simulate/uncertainty/_deploy.py:144
↓ 3 callersFunctionprojected_option
(name: str, default)
curator/train/distill.py:54
↓ 3 callersFunctionread_bool_sequence
curator/native/neighbors.cpp:265
↓ 3 callersFunctionrequire_batch_fields
(data: properties.Type, fields: Iterable[str])
curator/model/utils.py:32
↓ 3 callersMethodrun
(self, fmax: float = 0.05, steps: Optional[int] = None, **_)
curator/simulate/engines/neb.py:51
↓ 3 callersFunctionrun_epoch
Performs one full epoch over the data loader (training or validation). Args: model: The model to use for prediction. out
curator/train/train.py:89
↓ 3 callersFunctionscale
curator/native/neighbors.cpp:176
↓ 3 callersMethodsetup
(self, stage: Optional[str]=None)
curator/model/lit_module.py:85
↓ 3 callersFunctiontemporary_wrapper_config
(wrapper_cfg: WrapperConfig)
curator/layer/wrappers/patch.py:18
↓ 3 callersFunctiontouch_empty_file
(path: Path | str | None)
curator/simulate/engines/lammps/io.py:45
↓ 3 callersFunctiontp_path_exists
(irreps_in1, irreps_in2, ir_out)
curator/layer/utils.py:55
↓ 2 callersFunctionFullyConnectedNet
(*args, **kwargs)
curator/layer/_ops.py:27
↓ 2 callersFunctionSymmetricContraction
(*args, **kwargs)
curator/layer/_ops.py:23
↓ 2 callersMethod__init__
(self, heads: Optional[list] = None)
curator/model/base.py:57
↓ 2 callersMethod__init__
( self, node_feats_irreps: o3.Irreps, target_irreps: o3.Irreps, correlation: i
curator/layer/_mace_interaction.py:27
↓ 2 callersMethod__init__
( self, irreps_in, irreps_out, *, f_in: Optional[int] = None,
curator/layer/wrappers/oeq.py:463
↓ 2 callersMethod__init__
( self, dims: Sequence[int], layers: Iterable[nn.Module], *, activatio
curator/layer/wrappers/scalar.py:120
↓ 2 callersMethod_aggregate_outputs
( self, data: properties.Type, model_outputs_dict: Dict[str, torch.Tensor], n_
curator/model/ensemble.py:160
↓ 2 callersMethod_append_lora_matrix
( self, left_dim: int, right_dim: int, *, shape_prefix, init_s
curator/layer/wrappers/elora.py:25
↓ 2 callersMethod_apply_due_stages
( self, trainer: "pl.Trainer", pl_module: "pl.LightningModule", *, inc
curator/train/callbacks.py:65
↓ 2 callersMethod_apply_visible_pathwise_elora
(self, weight: torch.Tensor)
curator/layer/wrappers/cueq_elora.py:498
↓ 2 callersFunction_as_dict
(value: Any)
curator/simulate/engines/lammps/engine.py:28
↓ 2 callersFunction_as_plain_mapping
(spec: Optional[Any])
curator/commands/deploy.py:30
↓ 2 callersMethod_assign_and_warmup
(self, atoms)
curator/simulate/callbacks/calc.py:72
↓ 2 callersMethod_atoms_from_ctx
(self, ctx: SimContext)
curator/simulate/callbacks/trajectory.py:44
↓ 2 callersFunction_attach_wrapper_config
(model: nn.Module, wrapper_cfg: WrapperConfig)
curator/layer/wrappers/patch.py:13
↓ 2 callersFunction_batch_get
(batch, key: str, default=None)
curator/model/external/backbone.py:36
↓ 2 callersMethod_build_command
(self)
curator/simulate/engines/lammps/engine.py:223
↓ 2 callersMethod_build_fairchem_batch
(self, data: properties.Type)
curator/model/external/esen.py:165
↓ 2 callersMethod_build_kernels
( kernels: Optional[Sequence[Union[FeatureKernel, FeatureSpec, dict]]], )
curator/layer/feature/calculator.py:219
↓ 2 callersMethod_build_native_neighbor_list
( self, pos: torch.Tensor, cell: Union[torch.Tensor, None], )
curator/data/_neighborlist.py:225
↓ 2 callersMethod_build_plain_batch
(self, data: properties.Type)
curator/model/external/esen.py:85
↓ 2 callersMethod_call_domain_module
(self, dom: str, data: properties.Type)
curator/layer/_atomwise_nn.py:509
↓ 2 callersFunction_coerce_state_tensor_shape
( source_tensor: torch.Tensor, target_shape: torch.Size, )
curator/model/conversion.py:70
↓ 2 callersMethod_collect_model_outputs
( self, runner: Callable[[NeuralNetworkPotential], properties.Type], )
curator/model/ensemble.py:143
↓ 2 callersMethod_compute_energy
( self, positions_nm: torch.Tensor, box_vectors_nm: Optional[torch.Tensor] = None,
curator/simulate/openmm.py:122
↓ 2 callersMethod_compute_outputs_subset
( self, module: AtomwiseNN, node_feat: torch.Tensor, index: torch.Tensor,
curator/layer/_atomwise_nn.py:465
↓ 2 callersFunction_console_command
(command_name: str, module_name: str, function_name: str)
curator/mcp_server.py:17
↓ 2 callersMethod_convert_model
(model)
curator/simulate/lammps_mliap_interface.py:213
↓ 2 callersMethod_describe_global_rescale_head
(self, layer: nn.Module, head_idx: int)
curator/model/lit_module.py:701
↓ 2 callersMethod_domain_readout_modules
(representation: nn.Module)
curator/model/multi_domain.py:18
↓ 2 callersMethod_ensure_buffer_name
(buffer_names: list[str], idx: int, prefix: str)
curator/layer/feature/kme.py:296
↓ 2 callersMethod_ensure_info_table
(cursor)
curator/data/sql_database.py:311
↓ 2 callersMethod_ensure_trajs
(self, n_sys: int)
curator/simulate/callbacks/trajectory.py:29
↓ 2 callersMethod_ensure_uncertainty_columns
(self)
curator/simulate/callbacks/thermo_uncertainty.py:145
↓ 2 callersFunction_expand_if_compatible
(src: torch.Tensor, target_shape: torch.Size)
curator/utils.py:1135
↓ 2 callersMethod_extract_scale_map
(self, module: nn.Module)
curator/model/lit_module.py:146
↓ 2 callersMethod_force_variance_from_force_stack
(force_stack: torch.Tensor)
curator/model/ensemble.py:105
↓ 2 callersMethod_format_epoch_header
(self)
curator/model/lit_module.py:846
↓ 2 callersMethod_format_numeric_sequence
(values: List[float])
curator/model/lit_module.py:655
↓ 2 callersMethod_format_scalar
(val: Any)
curator/layer/_rescale.py:362
↓ 2 callersMethod_format_species_values
( values: torch.Tensor, *, default: float, species_numbers: Optional[List[int]
curator/model/lit_module.py:659
↓ 2 callersMethod_format_table
(self, heads: Optional[str] = None)
curator/data/datamodule.py:820
↓ 2 callersMethod_format_var
Fetch and format a variable for a given system index.
curator/simulate/callbacks/torchsim_logger.py:187
↓ 2 callersMethod_get_domain
(self, data: properties.Type)
curator/layer/_rescale.py:640
↓ 2 callersMethod_get_rms
Compute RMS for a given property key.
curator/data/datamodule.py:649
↓ 2 callersMethod_has_info_table
(cursor)
curator/data/sql_database.py:369
↓ 2 callersMethod_has_unmerged_elora
(self)
curator/layer/wrappers/utils.py:156
↓ 2 callersMethod_init_elora_state
(self, rank: int, alpha: float)
curator/layer/wrappers/elora.py:17
↓ 2 callersMethod_init_runtime_spec
(self, spec: _RuntimeSpec)
curator/layer/wrappers/oeq.py:181
↓ 2 callersFunction_is_replay_name
(name: str)
curator/data/datamodule.py:24
↓ 2 callersFunction_load_official_mace_energy_head
( target_readout, mace_model, *, head_idx: int, num_mace_heads: int, mlp_count_irreps:
curator/model/conversion.py:446
↓ 2 callersFunction_load_official_mace_model
( model_ref: Union[str, Path], *, device: Optional[torch.device] = None, )
curator/model/conversion.py:1002
↓ 2 callersFunction_load_single_source
Load atoms from a single source (Atoms or trajectory path).
curator/simulate/core/context.py:20
↓ 2 callersMethod_local_rank
()
curator/simulate/lammps_mliap_interface.py:101
↓ 2 callersMethod_log_global_rescale
(self, prefix: str, layer: nn.Module)
curator/model/lit_module.py:962
↓ 2 callersMethod_log_target_stats
(self, prefix: str, data: Dict, label: str)
curator/model/lit_module.py:1000
↓ 2 callersMethod_make_dataset
(self, atoms)
curator/select/active_learning.py:413
↓ 2 callersMethod_map_element_types
(self, elems)
curator/simulate/lammps_mliap_interface.py:155
↓ 2 callersMethod_matches
(self, present: set)
curator/select/filter.py:51
↓ 2 callersMethod_materialize_input
(self, *, steps: int)
curator/simulate/engines/lammps/engine.py:218
↓ 2 callersMethod_maybe_dump_debug
(self, name: str, payload: Dict, arrays: Optional[Dict[str, np.ndarray]] = None)
curator/simulate/lammps_mliap_interface.py:142
↓ 2 callersMethod_move
( values: Dict[str, torch.Tensor], device: Optional[torch.device] = None, dtype: Optio
curator/data/atoms_data.py:82
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