deepmd.entrypoints.test

Test trained DeePMD model.

Module Contents

Functions

test(*, model, system, datafile, set_prefix, ...[, head])

Test model predictions.

deepmd.entrypoints.test.test(*, model: str, system: str, datafile: str, set_prefix: str, numb_test: int, rand_seed: int | None, shuffle_test: bool, detail_file: str, atomic: bool, head: str | None = None, **kwargs)

Test model predictions.

Parameters:

modelstr

path where model is stored

systemstr

system directory

datafilestr

the path to the list of systems to test

set_prefixstr

string prefix of set

numb_testint

munber of tests to do. 0 means all data.

rand_seedOptional[int]

seed for random generator

shuffle_testbool

whether to shuffle tests

detail_fileOptional[str]

file where test details will be output

atomicbool

whether per atom quantities should be computed

headOptional[str], optional

(Supported backend: PyTorch) Task head to test if in multi-task mode.

**kwargs

additional arguments

Raises:

RuntimeError

if no valid system was found