VaspTestData

class atomate2.utils.testing.vasp.VaspTestData(*, inputs=None, outputs=None)

Bases: TestData

Schema for a single VASP calculation test data.

Use this class to automatically generate test data from a single VASP calculation directory, using the from_directory method:

`python vasp_data = VaspTestData.from_directory("path to VASP calculation") vasp_data.to_file("name of output file.json") `

You can use any compression supported by monty.io.zopen.

Note, if you want original inputs files, add this Field to a subclass:

`python inputs_orig: VaspInputTestData | None = None `

Parameters:

• inputs (VaspInputTestData | None)

• outputs (VaspOutputTestData | None)

model_config = {}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].