pylada.vasp.extract.mixin

Mixin classes for extraction objects.

class pylada.vasp.extract.mixin.IOMixin(directory=None, OUTCAR=None, FUNCCAR=None, CONTCAR=None)

Bases: pylada.vasp.extract.mixin.OutcarSearchMixin

A mixin base clase which controls file IO.

Defines special property with file-like behaviors. Makes it easier to change the behavior of the extraction class.

__outcar__() → file object

Returns path to OUTCAR file.

Raises IOError:if the OUTCAR file does not exist.

__contcar__() → file object

Returns path to FUNCCAR file.

Raises IOError:if the FUNCCAR file does not exist.

CONTCAR = None

Filename of the CONTCAR file from VASP.

OUTCAR = 'OUTCAR'

Filename of the OUTCAR file from VASP.

is_running

True if program is running on this functional.

A file ‘.pylada_is_running’ is created in the output folder when it is set-up to run CRYSTAL. The same file is removed when CRYSTAL returns (more specifically, when the pylada.process.ProgramProcess is polled). Hence, this file serves as a marker of those jobs which are currently running.

class pylada.vasp.extract.mixin.OutcarSearchMixin

Bases: object

A mixin to include standard methods to search OUTCAR.

This mixin only includes the search methods themselves. The derived class should define the appropriate OUTCAR attribute.

_search_OUTCAR(regex, flags=0) → re.match

Looks for all matches.

_rsearch_OUTCAR(regex, flags=0) → re.match

Looks for all matches starting from the end.

_find_first_OUTCAR(regex, flags=0) → re.match

Returns first result from a regex.

_find_last_OUTCAR(regex, flags=0) → re.match

Returns first result from a regex.