dpgen2.exploration.render package#
Submodules#
dpgen2.exploration.render.traj_render module#
- class dpgen2.exploration.render.traj_render.TrajRender[source]#
Bases:
ABC
Methods
get_confs
(traj, id_selected[, type_map, ...])Get configurations from trajectory by selection.
get_model_devi
(files)Get model deviations from recording files.
- abstract get_confs(traj: List[Path] | List[HDF5Dataset], id_selected: List[List[int]], type_map: List[str] | None = None, conf_filters: ConfFilters | None = None, optional_outputs: List[Path] | None = None) MultiSystems [source]#
Get configurations from trajectory by selection.
- Parameters:
- trajList[Path]
Trajectory files
- id_selectedList[List[int]]
The selected frames. id_selected[ii][jj] is the jj-th selected frame from the ii-th trajectory. id_selected[ii] may be an empty list.
- type_mapList[str]
The type map.
- conf_filtersConfFilters
Configuration filters
- optional_outputsList[Path]
Optional outputs of the exploration
- Returns:
- ms: dpdata.MultiSystems
The configurations in dpdata.MultiSystems format
dpgen2.exploration.render.traj_render_lammps module#
- class dpgen2.exploration.render.traj_render_lammps.TrajRenderLammps(nopbc: bool = False, use_ele_temp: int = 0)[source]#
Bases:
TrajRender
Methods
get_confs
(trajs, id_selected[, type_map, ...])Get configurations from trajectory by selection.
get_model_devi
(files)Get model deviations from recording files.
get_ele_temp
set_ele_temp
- get_confs(trajs: List[Path] | List[HDF5Dataset], id_selected: List[List[int]], type_map: List[str] | None = None, conf_filters: ConfFilters | None = None, optional_outputs: List[Path] | None = None) MultiSystems [source]#
Get configurations from trajectory by selection.
- Parameters:
- trajList[Path]
Trajectory files
- id_selectedList[List[int]]
The selected frames. id_selected[ii][jj] is the jj-th selected frame from the ii-th trajectory. id_selected[ii] may be an empty list.
- type_mapList[str]
The type map.
- conf_filtersConfFilters
Configuration filters
- optional_outputsList[Path]
Optional outputs of the exploration
- Returns:
- ms: dpdata.MultiSystems
The configurations in dpdata.MultiSystems format