pfd.exploration.render package

Submodules

pfd.exploration.render.traj_render module

class pfd.exploration.render.traj_render.TrajRender[source]

Bases: ABC

abstractmethod get_confs(traj: List[Path], 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:

traj (List[Path]) – Trajectory files
id_selected (List[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_map (List[str]) – The type map.
conf_filters (ConfFilters) – Configuration filters
optional_outputs (List[Path]) – Optional outputs of the exploration

Returns:

ms – The configurations in dpdata.MultiSystems format

Return type:

dpdata.MultiSystems

static get_driver(key: str)[source]

Get a driver for ModelEval

Parameters:: key (str) – _description_
Raises:: RuntimeError – _description_
Returns:: _description_
Return type:: _type_

static get_drivers() → dict[source]

Get all drivers

Returns:: all drivers
Return type:: dict

static register(key: str)[source]

Register a traj render. Used as decorators

Parameters:: key (str) – key of the traj

pfd.exploration.render.traj_render_lammps module

class pfd.exploration.render.traj_render_lammps.TrajRenderLammps(nopbc: bool = False, use_ele_temp: int = 0)[source]

Bases: TrajRender

get_confs(trajs: List[Path], type_map: List[str] | None = None, conf_filters: ConfFilters | None = None, optional_outputs: List[Path] | None = None) → MultiSystems[source]