dpgen2.exploration.report package

Submodules

dpgen2.exploration.report.report module

class dpgen2.exploration.report.report.ExplorationReport

Bases: ABC

Methods

clear()	Clear the report
converged()	If the exploration is converged
get_candidate_ids([max_nframes])	Get indexes of candidate configurations
no_candidate()	If no candidate configuration is found
print(stage_idx, idx_in_stage, iter_idx)	Print the report
print_header()	Print the header of report
record(md_f[, md_v])	Record the model deviations of the trajectories

abstract clear()

Clear the report

abstract converged() → bool

If the exploration is converged

abstract get_candidate_ids(max_nframes: Optional[int] = None) → List[List[int]]

Get indexes of candidate configurations

Parameters

max_nframes int

The maximal number of frames of candidates.

Returns

idx: List[List[int]]

The frame indices of candidate configurations. idx[ii][jj] is the frame index of the jj-th candidate of the ii-th trajectory.

no_candidate() → bool

If no candidate configuration is found

abstract print(stage_idx: int, idx_in_stage: int, iter_idx: int) → str

Print the report

abstract print_header() → str

Print the header of report

abstract record(md_f: List[ndarray], md_v: Optional[List[ndarray]] = None)

Record the model deviations of the trajectories

Parameters

mdfList[np.ndarray]

The force model deviations. mdf[ii][jj] is the force model deviation of the jj-th frame of the ii-th trajectory.

mdvOptional[List[np.ndarray]]

The virial model deviations. mdv[ii][jj] is the virial model deviation of the jj-th frame of the ii-th trajectory.

dpgen2.exploration.report.report_trust_levels module

class dpgen2.exploration.report.report_trust_levels.ExplorationReportTrustLevels(trust_level, conv_accuracy)

Bases: ExplorationReport

Methods

clear()	Clear the report
converged()	If the exploration is converged
get_candidate_ids([max_nframes])	Get indexes of candidate configurations
no_candidate()	If no candidate configuration is found
print(stage_idx, idx_in_stage, iter_idx)	Print the report
print_header()	Print the header of report
record(md_f[, md_v_])	Record the model deviations of the trajectories

accurate_ratio
candidate_ratio
failed_ratio

accurate_ratio(tag=None)

candidate_ratio(tag=None)

clear()

Clear the report

converged()

If the exploration is converged

failed_ratio(tag=None)

get_candidate_ids(max_nframes: Optional[int] = None) → List[List[int]]

Get indexes of candidate configurations

Parameters

max_nframes int

The maximal number of frames of candidates.

Returns

idx: List[List[int]]

The frame indices of candidate configurations. idx[ii][jj] is the frame index of the jj-th candidate of the ii-th trajectory.

print(stage_idx: int, idx_in_stage: int, iter_idx: int) → str

Print the report

print_header() → str

Print the header of report

record(md_f: List[ndarray], md_v_: Optional[List[ndarray]] = None)

Record the model deviations of the trajectories

Parameters

mdfList[np.ndarray]

The force model deviations. mdf[ii][jj] is the force model deviation of the jj-th frame of the ii-th trajectory.

mdvOptional[List[np.ndarray]]

The virial model deviations. mdv[ii][jj] is the virial model deviation of the jj-th frame of the ii-th trajectory.