graph2mat.tools.server.extrapolation

Functionality for matrix extrapolation from a time series.

Functions

create_extrapolation_app([time_series, ...])

extrapolate_from_series(series[, ...])

get_history_block_dicts(configs, target_data)

Classes

DescriptorManager()

HistoryCopy()

HistorySOAPs()

MatrixTimeSeriesState(history_len[, processor])

class graph2mat.tools.server.extrapolation.DescriptorManager[source]

Bases: ABC

static block_coefficients(block_history_descriptors, rcond=1e-08, **kwargs)[source]
classmethod coefficients_from_descriptors(history_descriptors, block_kwargs)[source]
abstract classmethod get_descriptors(data, configs, hist_b_dict, missing_block_steps, data_processor, **kwargs) → Tuple[dict, Tuple[list, list]][source]
static predict_block(block_history_descriptors, block_history_labels, rcond=1e-08, **kwargs)[source]
classmethod predict_from_descriptors(history_descriptors, history_labels, block_kwargs)[source]
class graph2mat.tools.server.extrapolation.HistoryCopy[source]

Bases: DescriptorManager

classmethod get_descriptors(data, configs, hist_b_dict, missing_block_steps, data_processor)[source]
classmethod predict_from_descriptors(history_descriptors, history_labels, block_kwargs)[source]
class graph2mat.tools.server.extrapolation.HistorySOAPs[source]

Bases: DescriptorManager

static compute_atom_descriptor(geom, at, neighs, shifts, processor)[source]
static compute_edge_descriptors(geom, edge_index, shifts, processor)[source]
classmethod get_descriptors(data, configs, hist_b_dict, missing_block_steps, data_processor, r_cut=3, n_max=1, l_max=1, rbf='gto')[source]

Computes SOAP descriptors for all atoms in a data batch

class graph2mat.tools.server.extrapolation.MatrixTimeSeriesState(history_len, processor=None)[source]

Bases: object

__init__(history_len, processor=None)[source]
add_last_matrix(matrix, all_dims=False)[source]
add_last_matrix_ref(matrix_ref)[source]
add_next_config(config)[source]
add_next_geometry(geometry)[source]
add_processor(processor)[source]
configs: deque
descriptors: deque
last_matrix_ref: Any
processor: MatrixDataProcessor | None
graph2mat.tools.server.extrapolation.create_extrapolation_app(time_series: Dict[Any, MatrixTimeSeriesState] | None = None, matrix_refs: Dict[str, Callable] | None = None, data_processors: Dict[str, MatrixDataProcessor] | None = None)[source]
graph2mat.tools.server.extrapolation.extrapolate_from_series(series: MatrixTimeSeriesState, descriptor_manager: Type[DescriptorManager] = graph2mat.tools.server.extrapolation.HistorySOAPs, soap_l_max: int = 1, descriptor_order: int = 2, r_cut: float = 6, n_max: int = 1, node_rcond: float = 1e-06, edge_rcond: float = 1e-06)[source]
graph2mat.tools.server.extrapolation.get_history_block_dicts(configs, target_data)[source]