deepmd.utils.compat

Module providing compatibility between 0.x.x and 1.x.x input versions.

Module Contents

Functions

convert_input_v0_v1(→ Dict[str, Any])	Convert input from v0 format to v1.
_warning_input_v0_v1(fname)
_model(→ Dict[str, Dict[str, Any]])	Convert data to v1 input for non-smooth model.
_nonsmth_descriptor(→ Dict[str, Any])	Convert data to v1 input for non-smooth descriptor.
_smth_descriptor(→ Dict[str, Any])	Convert data to v1 input for smooth descriptor.
_fitting_net(→ Dict[str, Any])	Convert data to v1 input for fitting net.
_learning_rate(→ Dict[str, Any])	Convert data to v1 input for learning rate section.
_loss(→ Dict[str, Any])	Convert data to v1 input for loss function.
_training(→ Dict[str, Any])	Convert data to v1 input for training.
_jcopy(src, dst, keys)	Copy specified keys from one dict to another.
remove_decay_rate(jdata)	Convert decay_rate to stop_lr.
convert_input_v1_v2(→ Dict[str, Any])
_warning_input_v1_v2(fname)
deprecate_numb_test(→ Dict[str, Any])	Deprecate numb_test since v2.1. It has taken no effect since v2.0.
update_deepmd_input(→ Dict[str, Any])

deepmd.utils.compat.convert_input_v0_v1(jdata: Dict[str, Any], warning: bool = True, dump: str | pathlib.Path | None = None) → Dict[str, Any]

Convert input from v0 format to v1.

Parameters:

jdataDict[str, Any]

loaded json/yaml file

warningbool, optional

whether to show deprecation warning, by default True

dumpOptional[Union[str, Path]], optional

whether to dump converted file, by default None

Returns:

Dict[str, Any]

converted output

deepmd.utils.compat._warning_input_v0_v1(fname: str | pathlib.Path | None)

deepmd.utils.compat._model(jdata: Dict[str, Any], smooth: bool) → Dict[str, Dict[str, Any]]

Convert data to v1 input for non-smooth model.

Parameters:

jdataDict[str, Any]

parsed input json/yaml data

smoothbool

whether to use smooth or non-smooth descriptor version

Returns:

Dict[str, Dict[str, Any]]

dictionary with model input parameters and sub-dictionaries for descriptor and fitting net

deepmd.utils.compat._nonsmth_descriptor(jdata: Dict[str, Any]) → Dict[str, Any]

Convert data to v1 input for non-smooth descriptor.

Parameters:

jdataDict[str, Any]

parsed input json/yaml data

Returns:

Dict[str, Any]

dict with descriptor parameters

deepmd.utils.compat._smth_descriptor(jdata: Dict[str, Any]) → Dict[str, Any]

Convert data to v1 input for smooth descriptor.

Parameters:

jdataDict[str, Any]

parsed input json/yaml data

Returns:

Dict[str, Any]

dict with descriptor parameters

deepmd.utils.compat._fitting_net(jdata: Dict[str, Any]) → Dict[str, Any]

Convert data to v1 input for fitting net.

Parameters:

jdataDict[str, Any]

parsed input json/yaml data

Returns:

Dict[str, Any]

dict with fitting net parameters

deepmd.utils.compat._learning_rate(jdata: Dict[str, Any]) → Dict[str, Any]

Convert data to v1 input for learning rate section.

Parameters:

jdataDict[str, Any]

parsed input json/yaml data

Returns:

Dict[str, Any]

dict with learning rate parameters

deepmd.utils.compat._loss(jdata: Dict[str, Any]) → Dict[str, Any]

Convert data to v1 input for loss function.

Parameters:

jdataDict[str, Any]

parsed input json/yaml data

Returns:

Dict[str, Any]

dict with loss function parameters

deepmd.utils.compat._training(jdata: Dict[str, Any]) → Dict[str, Any]

Convert data to v1 input for training.

Parameters:

jdataDict[str, Any]

parsed input json/yaml data

Returns:

Dict[str, Any]

dict with training parameters

deepmd.utils.compat._jcopy(src: Dict[str, Any], dst: Dict[str, Any], keys: Sequence[str])

Copy specified keys from one dict to another.

Parameters:

srcDict[str, Any]

source dictionary

dstDict[str, Any]

destination dictionary, will be modified in place

keysSequence[str]

list of keys to copy

deepmd.utils.compat.remove_decay_rate(jdata: Dict[str, Any])

Convert decay_rate to stop_lr.

Parameters:

jdataDict[str, Any]

input data

deepmd.utils.compat.convert_input_v1_v2(jdata: Dict[str, Any], warning: bool = True, dump: str | pathlib.Path | None = None) → Dict[str, Any]

deepmd.utils.compat._warning_input_v1_v2(fname: str | pathlib.Path | None)

deepmd.utils.compat.deprecate_numb_test(jdata: Dict[str, Any], warning: bool = True, dump: str | pathlib.Path | None = None) → Dict[str, Any]

Deprecate numb_test since v2.1. It has taken no effect since v2.0.

See #1243.

Parameters:

jdataDict[str, Any]

loaded json/yaml file

warningbool, optional

whether to show deprecation warning, by default True

dumpOptional[Union[str, Path]], optional

whether to dump converted file, by default None

Returns:

Dict[str, Any]

converted output

deepmd.utils.compat.update_deepmd_input(jdata: Dict[str, Any], warning: bool = True, dump: str | pathlib.Path | None = None) → Dict[str, Any]