sisl.io.vasp.outcarSileVASP

class sisl.io.vasp.outcarSileVASP(filename, *args, **kwargs)

Bases: SileVASP

OUTCAR file from VASP

Methods

`accuracy_reached`()	True if the line "reached required accuracy" was found.
`base_directory`([relative_to])	Retrieve the base directory of the file, relative to the path relative_to
`close`()
`completed`()	True if the line "General timing and accounting" was found.
`cpu_time`([flag])	Returns the consumed cpu time (in seconds) from a given section
`dir_file`([filename, filename_base])	File of the current Sile
`geometry_group`(geometry[, ret_index])	Order atoms in geometry according to species such that all of one specie is consecutive
`read`(args, *kwargs)	Generic read method which should be overloaded in child-classes
`write`(args, *kwargs)	Generic write method which should be overloaded in child-classes
`base_file`	File of the current Sile
`file`	File of the current Sile
`read_energy`
`read_trajectory`

__init__(filename, mode='r', *args, **kwargs): Just to pass away the args and kwargs

accuracy_reached()[source]: True if the line “reached required accuracy” was found.

base_directory(relative_to='.'): Retrieve the base directory of the file, relative to the path relative_to

property base_file: File of the current Sile

close()

completed()[source]: True if the line “General timing and accounting” was found.

cpu_time(flag='General timing and accounting')[source]: Returns the consumed cpu time (in seconds) from a given section

dir_file(filename=None, filename_base=''): File of the current Sile

property file: File of the current Sile

static geometry_group(geometry, ret_index=False)

Order atoms in geometry according to species such that all of one specie is consecutive

When creating VASP input files (poscarSileVASP for instance) the equivalent POTCAR file needs to contain the pseudos for each specie as they are provided in blocks.

I.e. for a geometry like this:

[Atom(6), Atom(4), Atom(6)]

the resulting POTCAR needs to contain the pseudo for Carbon twice.

This method will re-order atoms according to the species”

Parameters:

geometry (Geometry) – geometry to be re-ordered
ret_index (bool, optional) – return sorted indices

Returns:

geometry – reordered geometry

Return type:

Geometry

read(*args, **kwargs)

Generic read method which should be overloaded in child-classes

Parameters:: kwargs – keyword arguments will try and search for the attribute read_<> and call it with the remaining **kwargs as arguments.

read_energy = <sisl.io._multiple.SileBound object>[source]

Parameters:: units (sisl.typing.UnitsVar)
Return type:: PropertyDict

read_trajectory = <sisl.io._multiple.SileBound object>[source]

write(*args, **kwargs)

Generic write method which should be overloaded in child-classes

Parameters:: **kwargs – keyword arguments will try and search for the attribute write_ and call it with the remaining **kwargs as arguments.