sisl.io.vasp.SileBinVASP¶
- class sisl.io.vasp.SileBinVASP(filename, mode='r', *args, **kwargs)¶
Bases:
sisl.io.SileBin
Methods
dir_file
([filename, filename_base])File of the current Sile
exist
()Query whether the file exists
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
File of the current Sile
File of the current Sile
- __init__(filename, mode='r', *args, **kwargs)¶
- property base_file¶
File of the current Sile
- dir_file(filename=None, filename_base='')¶
File of the current Sile
- exist()¶
Query whether the file exists
- 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: .. code:
[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”
- 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.
- 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.