AtomsFile

class ase2sprkkr.asr.core.types.AtomsFile(must_exist=True, *args, **kwargs)[source]

Read atoms object from filename and return Atoms object.

Class hierarchy

Inheritance diagram of ase2sprkkr.asr.core.types.AtomsFile

Constructor

__init__(must_exist=True, *args, **kwargs)[source]

Initialize AtomsFile object.

Parameters:

must_exist (bool) – If False, errors relating to empty or missing files will be ignored and the returned atoms will be None in that case. If True, all errors will be raised if encountered.

Returns:

atoms

Return type:

ase.Atoms

name: str = 'atomsfile'

the descriptive name of this type

convert(value, param, ctx)[source]

Convert string to atoms object.