TestData

pydantic model atomate2.utils.testing.vasp.TestData

Utility class to group VASP testing data.

This is the base class, for creating an archive of test data, use VaspTestData.from_directory on a valid VASP calculation directory.

This class also defines methods to establish appropriate directory structure for VASP test data, without user intervention:

base_dir :

• inputs

  • INCAR

  • KPOINTS (optional)

  • POSCAR

  • POTCAR.spec

• outputs

  • INCAR

  • KPOINTS (optional)

  • POSCAR

  • POTCAR.spec

  • CONTCAR

  • OUTCAR

  • vasprun.xml

Validators:

• serialize_from_str » all fields

static flatten_dict(dct, separator='.')

Flatten an input dict with a nested structure.

Parameters:

• dct (dict)

• separator (str = ".") –

  The separator to use to flatten keys, e.g.:

  x = {“a”: {“b”: 1}}

  would get flattened into

  x = {“a.b”: 1}

Return type:

Flattened dict

classmethod from_directory(dir_name, suffix=None, **kwargs)

Create an instance of TestData recursively from a directory.

If a subclass includes nested TestData subclasses, they will also call from_directory recursively. This permits an appropriate input / output directory structure to be created automatically.

This class also removes copyright-protected POTCAR data and converts it to a POTCAR.spec object.

Note that any field names with “_” characters have these replaced by “.” when parsing.

Parameters:

• dir_name (str or Path) – Path to where the VASP files are located

• suffix (str or None (default)) – suffix of files, like “.orig” if inclusign original inputs.

Return type:

Self

to_dict(prefix=None, suffix=None)

Convert the current test data to a JSON-able dict.

Parameters:

• prefix (str or None (default)) – Hierarchical prefix, e.g., “inputs” or “outputs”

• suffix (str or None (default)) – Optional file suffix, e.g., “.orig”

Returns:

dict[str,str]

Return type:

JSON-able dict

to_file(file_name)

Dump the dict representation of the test data to a file.

Parameters:

file_name (str or Path)

Return type:

None

reconstruct(out_path=None, copy_input=True)

Write the files with correct directory structure to a directory.

Parameters:

• out_path (str, Path, or None) – Optional output base directory to write files to. Defaults to “.”

• copy_input (bool = True (default)) – Whether to copy all input files to the “output” directory. This is the default behavior for VASP test data.

Return type:

None