dpgen2.exploration.selector package
Submodules
dpgen2.exploration.selector.conf_filter module
- class dpgen2.exploration.selector.conf_filter.ConfFilter[source]
Bases:
ABCMethods
check(coords, cell, atom_types, nopbc)Check if the configuration is valid.
- abstract check(coords: ndarray, cell: ndarray, atom_types: ndarray, nopbc: bool) bool[source]
Check if the configuration is valid.
- Parameters
- coordsnumpy.array
The coordinates, numpy array of shape natoms x 3
- cellnumpy.array
The cell tensor. numpy array of shape 3 x 3
- atom_typesnumpy.array
The atom types. numpy array of shape natoms
- nopbcbool
If no periodic boundary condition.
- Returns
- validbool
True if the configuration is a valid configuration, else False.
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: Optional[int] = None, conf_filters: Optional[ConfFilters] = None)[source]
Bases:
ConfSelectorSelect 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], model_devis: List[Path], type_map: Optional[List[str]] = 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
- 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.