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Functions1,670 in github.com/Yangxinsix/curator

⨍ Functions 1,670◇ Types & classes 262
↓ 198 callersMethodappend
(self, module)
curator/model/base.py:333
↓ 136 callersMethodto
( self, device: Optional[torch.device] = None, dtype: Optional[torch.dtype] = None,
curator/data/atoms_data.py:67
↓ 98 callersMethoddetach
(self)
curator/layer/feature/extractor.py:59
↓ 86 callersMethodappend
( self, kernel: KernelName, model_idx: int, feats: torch.Tensor, image
curator/layer/feature/store.py:76
↓ 62 callersMethoddim
curator/native/neighbors.cpp:80
↓ 51 callersMethodupdate
(self, preds: dict, targets: dict)
curator/train/metrics.py:37
↓ 41 callersMethoddevice
(self)
curator/interface/torchsim.py:320
↓ 34 callersMethodstate_dict
(self)
curator/train/callbacks.py:47
↓ 33 callersMethodselect
( self, pool_set: Union[str, Path], train_set: Optional[Union[str, Path]] = None,
curator/select/active_learning.py:114
↓ 29 callersMethodextend
(self, modules)
curator/model/base.py:338
↓ 25 callersMethod_write_log_only
( self, message: str, level: int = logging.INFO, progress: bool = True, )
curator/model/lit_module.py:763
↓ 24 callersFunctionscatter_add
Sums all values from the `src` tensor into `out` at the indices specified in the `index` tensor along the dimension `dim`. If `out` is not pr
curator/utils.py:833
↓ 23 callersMethodclear
(self)
curator/model/external/backbone.py:106
↓ 21 callersMethodload
(self, kernel: KernelName)
curator/layer/feature/store.py:139
↓ 19 callersMethoddtype
(self)
curator/interface/torchsim.py:324
↓ 18 callersMethodinsert
(self, index, module)
curator/model/base.py:344
↓ 17 callersMethodclose
(self)
curator/data/_data_reader.py:71
↓ 15 callersFunctionget_model_wrapper_config
(model: nn.Module)
curator/layer/wrappers/patch.py:27
↓ 15 callersMethodload_state_dict
(self, state_dict)
curator/train/callbacks.py:40
↓ 14 callersFunctionfind_layer_by_name_recursive
Recursively search for a layer with the specified name within a PyTorch module. Args: module (nn.Module): The module to search i
curator/layer/utils.py:31
↓ 12 callersMethod_to_torch
(value, dtype=None, device=None)
curator/simulate/lammps_mliap_interface.py:124
↓ 11 callersFunctionLinear
(*args, **kwargs)
curator/layer/_ops.py:11
↓ 11 callersMethod_get_connection
This allows multiple processes to access the database at once, every process must have its own connection
curator/data/sql_database.py:375
↓ 11 callersMethod_write_console
(self, message: str)
curator/model/lit_module.py:772
↓ 11 callersFunctionload_models
( model_like: Union[str, Path, torch.nn.Module, List[Union[str, Path, torch.nn.Module]]], device = Non
curator/utils.py:226
↓ 10 callersMethod_loader_label
(self, loader_idx: Optional[int])
curator/model/lit_module.py:865
↓ 10 callersFunctionnormalize_kernel
(kernel: KernelName)
curator/layer/feature/common.py:32
↓ 10 callersFunctionprepare_cli_environment
()
curator/commands/common.py:30
↓ 10 callersFunctionresolve_heads
Convert a list of string/dict/HeadConfig into a list of HeadConfig. Strings are looked up in HEAD_PRESETS; dicts are passed to HeadConfig(**
curator/data/properties.py:251
↓ 10 callersFunctionresolve_wrapper_config
( *, backend: str = "e3nn", adapter: str = "none", lora_rank: int = 16, lora_alpha: float
curator/layer/wrappers/config.py:103
↓ 10 callersMethodunscale
( self, data: properties.Type, force_process: bool = False, )
curator/layer/_rescale.py:438
↓ 9 callersMethod_state
(self, ctx: SimContext)
curator/simulate/callbacks/torchsim_logger.py:80
↓ 9 callersFunctionbin_coord
curator/native/neighbors.cpp:255
↓ 9 callersFunctionnormalize_head_flag
(value: Union[float, Dict[str, float], str, bool, None])
curator/data/properties.py:235
↓ 9 callersFunctionscatter_mean
Computes the mean of all values from the `src` tensor into `out` at the indices specified in the `index` tensor along the dimension `dim`. If
curator/utils.py:860
↓ 9 callersMethodtruncate_ghost
( self, tensor: torch.Tensor, nlocal: Optional[int], )
curator/layer/_interaction.py:30
↓ 8 callersFunctionScalarLinear
(*args, **kwargs)
curator/layer/_ops.py:7
↓ 8 callersMethodcount
(self, kernel: KernelName, model_idx: int)
curator/layer/feature/store.py:67
↓ 8 callersFunctionensure_resolvers
()
curator/commands/common.py:83
↓ 8 callersFunctionfreeze_module_parameters
(module: nn.Module, *, recurse: bool = True)
curator/layer/wrappers/utils.py:21
↓ 8 callersFunctionget_backend
()
curator/layer/wrappers/backends.py:252
↓ 7 callersFunctionTrajectory
(filenames, mode='r', atoms=None, properties=None, master=None, comm=world)
curator/data/_data_reader.py:23
↓ 7 callersMethod__init__
( self, key: str, shift: Union[float, torch.Tensor], atomwise_shift: bool = Fa
curator/layer/_rescale.py:88
↓ 7 callersFunction_listify_config_field
(config: Optional[DictConfig], field: str)
curator/utils.py:70
↓ 7 callersMethod_log_rescale_debug
(self, stage: str, batch: Dict, pred: Optional[Dict] = None, note: str = "")
curator/model/lit_module.py:925
↓ 7 callersFunctioncollect_unique_parameters
( items: Iterable[Any], *, seen: Optional[set[int]] = None, require_grad: Optional[bool] = Non
curator/model/base.py:21
↓ 7 callersFunctionconfigure_cli_logger
( logger: logging.Logger, log_path: str, formatter: logging.Formatter, stream: bool = True, )
curator/commands/common.py:35
↓ 7 callersMethodget_diag
(self)
curator/select/kernel.py:14
↓ 7 callersFunctionnormalize_target_key
(key: str)
curator/data/atoms_data.py:34
↓ 7 callersFunctionparse_bool
(value: Optional[str], default: bool)
curator/model/adapter/utils.py:31
↓ 7 callersFunctionread_user_config
( cfg: Union[DictConfig, PosixPath, str, None]=None, config_path="configs", config_name="train.yam
curator/utils.py:715
↓ 6 callersMethod__init__
(self, cutoff: float, num_basis: int)
curator/layer/radial_basis.py:24
↓ 6 callersFunction_apply_dtype_defaults
(kwargs)
curator/layer/wrappers/cueq.py:146
↓ 6 callersMethod_ensure_buffer_name
(buffer_names: list[str], idx: int, prefix: str)
curator/layer/feature/projector.py:276
↓ 6 callersMethod_flatten_value
(self, value)
curator/train/model_output.py:91
↓ 6 callersMethod_format_epoch_metric_values
(self, stage: str, loader_idx: Optional[int])
curator/model/lit_module.py:886
↓ 6 callersMethod_format_epoch_row
(self, stage_label: str, epoch: int, loader: Optional[str], values: List[float])
curator/model/lit_module.py:855
↓ 6 callersMethod_has_unmerged_elora
(self)
curator/layer/wrappers/cueq_elora.py:250
↓ 6 callersFunction_load_state_dict_by_shape
( module: torch.nn.Module, state_dict: Dict[str, torch.Tensor], *, strict_shapes: bool = False
curator/model/conversion.py:44
↓ 6 callersMethod_prepare_features
(features: torch.Tensor)
curator/layer/feature/distance.py:180
↓ 6 callersMethod_sample_rff_parameters
( self, input_dim: int, output_dim: int, device: torch.device, dtype:
curator/layer/feature/projector.py:287
↓ 6 callersMethod_set_buffer_tensor
(self, name: str, tensor: torch.Tensor)
curator/layer/feature/projector.py:281
↓ 6 callersFunction_value
(name: str, default: Any)
curator/layer/wrappers/config.py:136
↓ 6 callersFunctionadd_dict_item
curator/native/neighbors.cpp:314
↓ 6 callersFunctionatoms_data_from_dict
( atoms_dict: Dict[str, torch.Tensor], task: str, weight: float = 1.0, meta: Optional[Dict[str
curator/data/atoms_data.py:191
↓ 6 callersFunctionconvert_model_wrapper
( model: torch.nn.Module, wrapper_config, *, target_dtype: torch.dtype | None = None, )
curator/model/conversion.py:1603
↓ 6 callersFunctionget_sample_atoms
(sample: Any)
curator/data/atoms_data.py:201
↓ 6 callersFunctionload_model
( model_file: Union[str, Path], device = None, load_compiled: bool = True, load_weights_only:
curator/utils.py:206
↓ 6 callersFunctionnormalize_config_sequences
Convert configurable sequence fields to list form for easier consumption.
curator/utils.py:447
↓ 6 callersFunctionprepare_run_path
(run_path: Optional[Union[str, os.PathLike]])
curator/commands/common.py:26
↓ 6 callersFunctionrow
curator/native/neighbors.cpp:164
↓ 6 callersFunctionsplit_batch_structures
(data: properties.Type)
curator/model/utils.py:96
↓ 6 callersFunctiontemporary_default_dtype
(dtype: torch.dtype | None)
curator/layer/wrappers/utils.py:35
↓ 6 callersMethodto_dict
( self, include_meta: bool = False, include_task: bool = False, include_weight
curator/data/atoms_data.py:99
↓ 5 callersMethod__init__
( self, *args, wrap_atoms: bool=True, return_cell_displacements: bool=False,
curator/data/_neighborlist.py:93
↓ 5 callersFunction_broadcast
(src: torch.Tensor, other: torch.Tensor, dim: int)
curator/utils.py:822
↓ 5 callersFunction_dictify_field
( container: Optional[DictConfig], key: str, prefix: str, path: str, converted: set, )
curator/config_utils.py:77
↓ 5 callersFunction_dictify_field
( container: Optional[DictConfig], key: str, prefix: str, path: str, converted: set, )
curator/utils.py:404
↓ 5 callersMethod_dispatch
(self, hook: str, *args)
curator/simulate/core/simulator.py:38
↓ 5 callersMethod_format_value
Pretty-print thermo values consistently.
curator/simulate/callbacks/thermo.py:69
↓ 5 callersMethod_get_train_ase_source
(self)
curator/data/datamodule.py:325
↓ 5 callersFunction_listify_config_field
(config: Optional[DictConfig], field: str)
curator/config_utils.py:23
↓ 5 callersFunction_load_external_mapping
( module: torch.nn.Module, state_dict: Dict[str, torch.Tensor], *, label: str, required_pr
curator/model/conversion.py:412
↓ 5 callersMethod_reduce
( self, distances: torch.Tensor, image_idx: Optional[torch.Tensor], reduction:
curator/layer/feature/distance.py:189
↓ 5 callersMethod_resolve_path
(self, value: str | Path | None)
curator/simulate/engines/lammps/engine.py:95
↓ 5 callersFunctionapply_domain_set
( model: torch.nn.Module, domains, mode: Literal["extend", "replace"] = "extend", template_dom
curator/model/multi_domain.py:126
↓ 5 callersMethodcompute_scalar
interface/compute_uncertainty.cpp:64
↓ 5 callersFunctionconvert_single_to_multi_domain
( model: torch.nn.Module, *, template_domain: str = "0", domains: Optional[List[Union[str, int
curator/model/conversion.py:1509
↓ 5 callersFunctionget_sample_target
(sample: Any, key: str)
curator/data/atoms_data.py:207
↓ 5 callersFunctioninstantiate_model
(model_config: Any)
curator/commands/train.py:58
↓ 5 callersMethodloss_fn
(self, pred: Dict, batch: Dict, subset: str)
curator/model/lit_module.py:98
↓ 5 callersFunctionprune_config_targets
Remove keys from config nodes that specify a _target_ but include arguments not accepted by the target's signature (unless it has **kwargs).
curator/utils.py:466
↓ 5 callersFunctionread_trajectory
(ase_db, *args, **kwargs)
curator/data/utils.py:91
↓ 5 callersFunctionregister_adapter_loader
( scheme: str, loader: Callable[[ExternalModelSpec, Optional[torch.device]], nn.Module], )
curator/model/adapter/utils.py:60
↓ 5 callersMethodscale
( self, data: properties.Type, force_process: bool = False, )
curator/layer/_rescale.py:416
↓ 4 callersMethodU_tensors
(self, nu: int)
curator/layer/_symmetric_contraction.py:227
↓ 4 callersMethod__init__
Args: in_features: number of input feature :math:`x`. out_features: umber of output features :math:`y`. b
curator/layer/_atomwise_nn.py:26
↓ 4 callersFunction_as_list
(x: Any)
curator/simulate/sim_logging.py:16
↓ 4 callersFunction_as_sequence
Normalize supported sequence-like inputs to a list (but not strings).
curator/simulate/core/context.py:13
↓ 4 callersFunction_available_model_domains
(model: torch.nn.Module)
curator/model/conversion.py:154
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