pfd.exploration.converge package

Submodules

pfd.exploration.converge.check_conv module

class pfd.exploration.converge.check_conv.CheckConv[source]

Bases: ABC

abstractmethod classmethod args()[source]

The default arguments for the method

abstractmethod check_conv()[source]
abstractmethod classmethod doc()[source]
static get_checker(key: str)[source]

Get a checker for CheckConv

Parameters:

key (str) – _description_

Raises:

RuntimeError – _description_

Returns:

_description_

Return type:

_type_

static get_checkers() → dict[source]

Get all filters

Returns:

all filters

Return type:

dict

static register(key: str)[source]

Register a model interface. Used as decorators

Parameters:

key (str) – key of the model

class pfd.exploration.converge.check_conv.ConvReport(iteration: str = '000', stage: str = '000', type: str = 'null', criteria: int | float = 0.0, force_rmse: float | None = None, energy_rmse: float | None = None, frame: int = 0, unconverged_frame: int | None = None, selected_frame: int = 0, converged: bool = False)[source]

Bases: object

converged: bool = False
criteria: int | float = 0.0
energy_rmse: float | None = None
force_rmse: float | None = None
frame: int = 0
iteration: str = '000'
selected_frame: int = 0
stage: str = '000'
type: str = 'null'
unconverged_frame: int | None = None

pfd.exploration.converge.conf_filter_conv module

class pfd.exploration.converge.conf_filter_conv.ConfFilterConv[source]

Bases: ABC

abstractmethod check(frame: System, res: Dict) → TestReports[source]

Check if the configuration is valid based on model test.

Parameters:

  • frame (dpdata.System) – A dpdata.System containing a single frame

  • res (Dict) – A dict which stores the predition error for the given configuration

Returns:

valid – True if the configuration is a valid configuration, else False.

Return type:

bool

static get_filter(key: str)[source]

Get a driver for ModelEval

Parameters:

key (str) – _description_

Raises:

RuntimeError – _description_

Returns:

_description_

Return type:

_type_

static get_filters() → dict[source]

Get all filters

Returns:

all filters

Return type:

dict

static register(key: str)[source]

Register a model interface. Used as decorators

Parameters:

key (str) – key of the model

class pfd.exploration.converge.conf_filter_conv.ConfFiltersConv[source]

Bases: object

A list of ConfFilters

add(conf_filter: ConfFilterConv) → ConfFiltersConv[source]
check(reports: TestReports) → ndarray[source]

pfd.exploration.converge.energy_conv module

class pfd.exploration.converge.energy_conv.EnerConvRMSE[source]

Bases: CheckConv

classmethod args()[source]

The default arguments for the method

check_conv(reports: TestReports, config: dict, conv_report: ConvReport)[source]

Check convergence, and selected systems for following iterations :param reports: reports of the model test :type reports: TestReports :param config: :type config: dict

Returns:

_description_

Return type:

converged()

classmethod doc()[source]

pfd.exploration.converge.energy_conv_filter module

class pfd.exploration.converge.energy_conv_filter.EnerConfFilter(thr_l: float = 0.0, thr_h: float = 1)[source]

Bases: ConfFilterConv

classmethod args()[source]
check(rep: TestReport)[source]

Check if the configuration is valid based on model test.

Parameters:

  • frame (dpdata.System) – A dpdata.System containing a single frame

  • res (Dict) – A dict which stores the predition error for the given configuration

Returns:

valid – True if the configuration is a valid configuration, else False.

Return type:

bool

classmethod doc()[source]
class pfd.exploration.converge.energy_conv_filter.ForceConfFilter(thr_l: float = 0.0, thr_h: float = 0.3)[source]

Bases: ConfFilterConv

classmethod args()[source]
check(rep: TestReport)[source]

Check if the configuration is valid based on model test.

Parameters:

  • frame (dpdata.System) – A dpdata.System containing a single frame

  • res (Dict) – A dict which stores the predition error for the given configuration

Returns:

valid – True if the configuration is a valid configuration, else False.

Return type:

bool

classmethod doc()[source]

pfd.exploration.converge.force_conv module

class pfd.exploration.converge.force_conv.ForceConvRMSE[source]

Bases: CheckConv

classmethod args()[source]

The default arguments for the method

check_conv(reports: TestReports, config: dict, conv_report: ConvReport)[source]

Check convergence, and selected systems for following iterations :param test_res_ls: _description_ :type test_res_ls: _type_ :param conv_config: _description_ :type conv_config: dict :param systems: :type systems: List[Path]

Returns:

_description_

Return type:

_type_

classmethod doc()[source]

Module contents