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

abstract get_model_devi(files: List[Path] | List[HDF5Dataset]) DeviManager[source]#

Get model deviations from recording files.

Parameters:
filesList[Path]

The paths to the model deviation recording files

Returns:
DeviManager: The class which is responsible for model deviation management.

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

get_ele_temp(optional_outputs)[source]#
get_model_devi(files: List[Path] | List[HDF5Dataset]) DeviManager[source]#

Get model deviations from recording files.

Parameters:
filesList[Path]

The paths to the model deviation recording files

Returns:
DeviManager: The class which is responsible for model deviation management.
set_ele_temp(system, ele_temp)[source]#