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.