deepmd.utils.env_mat_stat

deepmd.utils.env_mat_stat#

Attributes#

log

Classes#

`StatItem`	A class to store the statistics of the environment matrix.
`EnvMatStat`	A base class to store and calculate the statistics of the environment matrix.

Module Contents#

deepmd.utils.env_mat_stat.log[source]#

class deepmd.utils.env_mat_stat.StatItem(number: float = 0, sum: float = 0, squared_sum: float = 0)[source]#

A class to store the statistics of the environment matrix.

Parameters:

numberfloat: The total size of given array.
sumfloat: The sum value of the matrix.
squared_sumfloat: The sum squared value of the matrix.

number = 0[source]#

sum = 0[source]#

squared_sum = 0[source]#

__add__(other: StatItem) → StatItem[source]#

__mul__(scalar: float) → StatItem[source]#

compute_avg(default: float = 0) → float[source]#

Compute the average of the environment matrix.

Parameters:

defaultfloat, optional: The default value of the average, by default 0.

Returns:

float: The average of the environment matrix.

compute_std(default: float = 0.1, protection: float = 0.01) → float[source]#

Compute the standard deviation of the environment matrix.

Parameters:

defaultfloat, optional: The default value of the standard deviation, by default 1e-1.
protectionfloat, optional: The protection value for the standard deviation, by default 1e-2.

Returns:

float: The standard deviation of the environment matrix.

class deepmd.utils.env_mat_stat.EnvMatStat[source]#

Bases: abc.ABC

A base class to store and calculate the statistics of the environment matrix.

stats[source]#

compute_stats(data: list[dict[str, numpy.ndarray]]) → None[source]#

Compute the statistics of the environment matrix.

Parameters:

datalist[dict[str, np.ndarray]]: The environment matrix.

abstractmethod iter(data: list[dict[str, numpy.ndarray]]) → collections.abc.Iterator[dict[str, StatItem]][source]#

Get the iterator of the environment matrix.

Parameters:

datalist[dict[str, np.ndarray]]: The environment matrix.

Yields:

dict[str, StatItem]: The statistics of the environment matrix.

save_stats(path: deepmd.utils.path.DPPath) → None[source]#

Save the statistics of the environment matrix.

Parameters:

pathDPPath: The path to save the statistics of the environment matrix.

load_stats(path: deepmd.utils.path.DPPath) → None[source]#

Load the statistics of the environment matrix.

Parameters:

pathDPPath: The path to load the statistics of the environment matrix.

load_or_compute_stats(data: list[dict[str, numpy.ndarray]], path: deepmd.utils.path.DPPath | None = None) → None[source]#

Load the statistics of the environment matrix if it exists, otherwise compute and save it.

Parameters:

pathDPPath: The path to load the statistics of the environment matrix.
datalist[dict[str, np.ndarray]]: The environment matrix.

get_avg(default: float = 0) → dict[str, float][source]#

Get the average of the environment matrix.

Parameters:

defaultfloat, optional: The default value of the average, by default 0.

Returns:

dict[str, float]: The average of the environment matrix.

get_std(default: float = 0.1, protection: float = 0.01) → dict[str, float][source]#

Get the standard deviation of the environment matrix.

Parameters:

defaultfloat, optional: The default value of the standard deviation, by default 1e-1.
protectionfloat, optional: The protection value for the standard deviation, by default 1e-2.

Returns:

dict[str, float]: The standard deviation of the environment matrix.