crystals.CODParser

class crystals.CODParser(num: int, revision: int | None = None, download_dir: PathLike | None = None, overwrite: bool = False, **kwargs)

Collection of methods that parses CIF files retrieved from the Crystallography Open Database. The preferred method of using this object is as a context manager.

Parameters:

• num (int) – COD identification number.

• revision (int or None, optional) – Revision number. If None (default), the latest revision is used.

• download_dir (path-like object or None, optional) – Directory where to save the CIF file.

• overwrite (bool, optional) – Whether or not to overwrite files in cache if they exist. If no revision number is provided, files will always be overwritten.

:raises RuntimeError : If the file could not be downloaded from any of the mirrors.:

__init__(num: int, revision: int | None = None, download_dir: PathLike | None = None, overwrite: bool = False, **kwargs)

Methods

__delattr__(name, /)	Implement delattr(self, name).
__dir__()	Default dir() implementation.
__enter__()	Return self upon entering the runtime context.
__eq__(value, /)	Return self==value.
__exit__(*args, **kwargs)	Raise any exception triggered within the runtime context.
__format__(format_spec, /)	Default object formatter.
__ge__(value, /)	Return self>=value.
__getattribute__(name, /)	Return getattr(self, name).
__gt__(value, /)	Return self>value.
__hash__()	Return hash(self).
__init__(num[, revision, download_dir, ...])
__init_subclass__	This method is called when a class is subclassed.
__le__(value, /)	Return self<=value.
__lt__(value, /)	Return self<value.
__ne__(value, /)	Return self!=value.
__new__(**kwargs)
__reduce__()	Helper for pickle.
__reduce_ex__(protocol, /)	Helper for pickle.
__repr__()	Return repr(self).
__setattr__(name, value, /)	Implement setattr(self, name, value).
__sizeof__()	Size of object in memory, in bytes.
__str__()	Return str(self).
__subclasshook__(C)	Abstract classes can override this to customize issubclass().
atoms()	Asymmetric unit cell.
download_cif(download_dir, num[, revision, ...])	Download a CIF file from the Crystallography Open Database.
hall_symbol()	Returns the Hall symbol
lattice_parameters()	Returns the lattice parameters associated to a CIF structure.
lattice_vectors()	Returns the lattice vectors associated to a CIF structure.
sym_ops_from_equiv(equiv_site)	Parse a symmetry operator from an equivalent-site representation
symmetry_operators()	Returns the symmetry operators that map the fractional atomic positions in a CIF file to the crystal conventional unit cell.

Attributes

__abstractmethods__
__annotations__
__class_getitem__
__slots__
_abc_impl
filename
mirrors
structure_block	Retrieve which CIF block has the appropriate structural information