dpgen2.exploration.selector package#
Submodules#
dpgen2.exploration.selector.conf_filter module#
- class dpgen2.exploration.selector.conf_filter.ConfFilter[source]#
Bases:
ABC
Methods
batched_check
(frames)Check if a list of configurations are valid.
check
(frame)Check if the configuration is valid.
- class dpgen2.exploration.selector.conf_filter.ConfFilters[source]#
Bases:
object
Methods
add
check
- add(conf_filter: ConfFilter) ConfFilters [source]#
- check(ms: MultiSystems) MultiSystems [source]#
dpgen2.exploration.selector.conf_selector module#
dpgen2.exploration.selector.conf_selector_frame module#
- class dpgen2.exploration.selector.conf_selector_frame.ConfSelectorFrames(traj_render: TrajRender, report: ExplorationReport, max_numb_sel: int | None = None, conf_filters: ConfFilters | None = None)[source]#
Bases:
ConfSelector
Select frames from trajectories as confs.
Parameters: trust_level: TrustLevel
The trust level
- conf_filter: ConfFilters
The configuration filter
Methods
select
(trajs, model_devis[, type_map, ...])Select configurations
- select(trajs: List[Path] | List[HDF5Dataset], model_devis: List[Path] | List[HDF5Dataset], type_map: List[str] | None = None, optional_outputs: List[Path] | None = None) Tuple[List[Path], ExplorationReport] [source]#
Select configurations
- Parameters:
- trajsList[Path]
A list of Path to trajectory files generated by LAMMPS
- model_devisList[Path]
A list of Path to model deviation files generated by LAMMPS. Format: each line has 7 numbers they are used as # frame_id md_v_max md_v_min md_v_mean md_f_max md_f_min md_f_mean where md stands for model deviation, v for virial and f for force
- type_mapList[str]
The type_map of the systems
- optional_outputsList[Path]
Optional outputs of the exploration
- Returns:
- confsList[Path]
The selected confgurations, stored in a folder in deepmd/npy format, can be parsed as dpdata.MultiSystems. The list only has one item.
- reportExplorationReport
The exploration report recoding the status of the exploration.
dpgen2.exploration.selector.distance_conf_filter module#
- class dpgen2.exploration.selector.distance_conf_filter.BoxLengthFilter(max_workers=None, length_ratio=5.0)[source]#
Bases:
ConfFilter
Methods
args
()The argument definition of the ConfFilter.
batched_check
(frames)Check if a list of configurations are valid.
check
(frame)Check if the configuration is valid.
- static args() List[Argument] [source]#
The argument definition of the ConfFilter.
- Returns:
- arguments: List[dargs.Argument]
List of dargs.Argument defines the arguments of the ConfFilter.
- class dpgen2.exploration.selector.distance_conf_filter.BoxSkewnessConfFilter(max_workers=None, theta=60.0)[source]#
Bases:
ConfFilter
Methods
args
()The argument definition of the ConfFilter.
batched_check
(frames)Check if a list of configurations are valid.
check
(frame)Check if the configuration is valid.
- static args() List[Argument] [source]#
The argument definition of the ConfFilter.
- Returns:
- arguments: List[dargs.Argument]
List of dargs.Argument defines the arguments of the ConfFilter.
- class dpgen2.exploration.selector.distance_conf_filter.DistanceConfFilter(max_workers=None, custom_safe_dist=None, safe_dist_ratio=1.0)[source]#
Bases:
ConfFilter
Methods
args
()The argument definition of the ConfFilter.
batched_check
(frames)Check if a list of configurations are valid.
check
(frame)Check if the configuration is valid.
- static args() List[Argument] [source]#
The argument definition of the ConfFilter.
- Returns:
- arguments: List[dargs.Argument]
List of dargs.Argument defines the arguments of the ConfFilter.