deepmd.entrypoints.test
Test trained DeePMD model.
Module Contents
Functions
| 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)[source]
Test model predictions.
- Parameters:
- model
str
path where model is stored
- system
str
system directory
- datafile
str
the path to the list of systems to test
- set_prefix
str
string prefix of set
- numb_test
int
munber of tests to do. 0 means all data.
- rand_seed
Optional
[int
] seed for random generator
- shuffle_testbool
whether to shuffle tests
- detail_file
Optional
[str
] file where test details will be output
- atomicbool
whether per atom quantities should be computed
- head
Optional
[str
],optional
(Supported backend: PyTorch) Task head to test if in multi-task mode.
- **kwargs
additional arguments
- model
- Raises:
RuntimeError
if no valid system was found