sisl.io.vasp package

Submodules

• sisl.io.vasp.car module
• sisl.io.vasp.setup module
• sisl.io.vasp.sile module

Module contents

VASP I/O Siles

class sisl.io.vasp.SileVASP(filename, mode='r', comment='#')

Bases: sisl.io.sile.Sile

Attributes

file	File of the current Sile

Methods

ArgumentParser([parser])	Returns the arguments that may be available for this Sile
ArgumentParser_out([parser])	Appends additional arguments based on the output of the file
is_keys(keys)	Returns true if isinstance(keys,(list,np.ndarray))
key2case(key, case)	Converts str/list of keywords to proper case
keys2case(keys, case)	Converts str/list of keywords to proper case
line_has_key(line, key[, case])
line_has_keys(line, keys[, case])
read(*args, **kwargs)	Generic read method which should be overloaded in child-classes
read_es(*args, **kwargs)	Deprecated function which is superseeded by read_hamiltonian
read_geom(*args, **kwargs)	Deprecated function which is superseeded by read_geometry
read_sc(*args, **kwargs)	Deprecated function which is superseeded by read_supercell
readline([comment])	Reads the next line of the file
step_either(keywords[, case])	Steps the file-handle until the keyword is found in the input
step_to(keywords[, case, reread])	Steps the file-handle until the keyword is found in the input
write(*args, **kwargs)	Generic write method which should be overloaded in child-classes
write_es(*args, **kwargs)	Deprecated function which is superseeded by write_hamiltonian
write_geom(*args, **kwargs)	Deprecated function which is superseeded by write_geometry
write_sc(*args, **kwargs)	Deprecated function which is superseeded by write_supercell

class sisl.io.vasp.SileCDFVASP(filename, mode='r', lvl=0, access=1, _open=True)

Bases: sisl.io.sile.SileCDF

Creates/Opens a SileCDF

Opens a SileCDF with mode and compression level lvl. If mode is in read-mode (r) the compression level is ignored.

The final access parameter sets how the file should be open and subsequently accessed.

0. means direct file access for every variable read
1. means stores certain variables in the object.

Attributes

file	Filename of the current Sile

Methods

ArgumentParser([parser])	Returns the arguments that may be available for this Sile
ArgumentParser_out([parser])	Appends additional arguments based on the output of the file
isDataset(obj)	Return true if obj is an instance of the NetCDF4 Dataset type
isDimension(obj)	Return true if obj is an instance of the NetCDF4 Dimension type
isGroup(obj)	Return true if obj is an instance of the NetCDF4 Group type
isRoot(obj)	Return true if obj is an instance of the NetCDF4 Dataset type
isVariable(obj)	Return true if obj is an instance of the NetCDF4 Variable type
iter([group, dimension, variable, levels, root])	Iterator on all groups, variables and dimensions.
read(*args, **kwargs)	Generic read method which should be overloaded in child-classes
read_es(*args, **kwargs)	Deprecated function which is superseeded by read_hamiltonian
read_geom(*args, **kwargs)	Deprecated function which is superseeded by read_geometry
read_sc(*args, **kwargs)	Deprecated function which is superseeded by read_supercell
write(*args, **kwargs)	Generic write method which should be overloaded in child-classes
write_es(*args, **kwargs)	Deprecated function which is superseeded by write_hamiltonian
write_geom(*args, **kwargs)	Deprecated function which is superseeded by write_geometry
write_sc(*args, **kwargs)	Deprecated function which is superseeded by write_supercell

class sisl.io.vasp.SileBinVASP(filename, mode='r')

Bases: sisl.io.sile.SileBin

Creates/Opens a SileBin

Opens a SileBin with mode (b). If mode is in read-mode (r).

Attributes

file	File of the current Sile

Methods

ArgumentParser([parser])	Returns the arguments that may be available for this Sile
ArgumentParser_out([parser])	Appends additional arguments based on the output of the file
read(*args, **kwargs)	Generic read method which should be overloaded in child-classes
read_es(*args, **kwargs)	Deprecated function which is superseeded by read_hamiltonian
read_geom(*args, **kwargs)	Deprecated function which is superseeded by read_geometry
read_sc(*args, **kwargs)	Deprecated function which is superseeded by read_supercell
write(*args, **kwargs)	Generic write method which should be overloaded in child-classes
write_es(*args, **kwargs)	Deprecated function which is superseeded by write_hamiltonian
write_geom(*args, **kwargs)	Deprecated function which is superseeded by write_geometry
write_sc(*args, **kwargs)	Deprecated function which is superseeded by write_supercell

class sisl.io.vasp.CARSileVASP(filename, mode='r', comment='#')

Bases: sisl.io.vasp.sile.SileVASP

CAR file object This file-object handles both POSCAR and CONTCAR files

Attributes

file	File of the current Sile

Methods

ArgumentParser(*args, **kwargs)	Returns the arguments that is available for this Sile
ArgumentParser_out([parser])	Appends additional arguments based on the output of the file
is_keys(keys)	Returns true if isinstance(keys,(list,np.ndarray))
key2case(key, case)	Converts str/list of keywords to proper case
keys2case(keys, case)	Converts str/list of keywords to proper case
line_has_key(line, key[, case])
line_has_keys(line, keys[, case])
read(*args, **kwargs)	Generic read method which should be overloaded in child-classes
read_es(*args, **kwargs)	Deprecated function which is superseeded by read_hamiltonian
read_geom(*args, **kwargs)	Deprecated function which is superseeded by read_geometry
read_geometry(*args, **kwargs)
read_sc(*args, **kwargs)	Deprecated function which is superseeded by read_supercell
read_supercell(*args, **kwargs)
readline([comment])	Reads the next line of the file
step_either(keywords[, case])	Steps the file-handle until the keyword is found in the input
step_to(keywords[, case, reread])	Steps the file-handle until the keyword is found in the input
write(*args, **kwargs)	Generic write method which should be overloaded in child-classes
write_es(*args, **kwargs)	Deprecated function which is superseeded by write_hamiltonian
write_geom(*args, **kwargs)	Deprecated function which is superseeded by write_geometry
write_geometry(*args, **kwargs)
write_sc(*args, **kwargs)	Deprecated function which is superseeded by write_supercell

ArgumentParser(*args, **kwargs)

Returns the arguments that is available for this Sile

read_geometry(*args, **kwargs)

read_supercell(*args, **kwargs)

write_geometry(*args, **kwargs)

class sisl.io.vasp.POSCARSileVASP(filename, mode='r', comment='#')

Bases: sisl.io.vasp.car.CARSileVASP

Attributes

file	File of the current Sile

Methods

ArgumentParser(*args, **kwargs)	Returns the arguments that is available for this Sile
ArgumentParser_out([parser])	Appends additional arguments based on the output of the file
is_keys(keys)	Returns true if isinstance(keys,(list,np.ndarray))
key2case(key, case)	Converts str/list of keywords to proper case
keys2case(keys, case)	Converts str/list of keywords to proper case
line_has_key(line, key[, case])
line_has_keys(line, keys[, case])
read(*args, **kwargs)	Generic read method which should be overloaded in child-classes
read_es(*args, **kwargs)	Deprecated function which is superseeded by read_hamiltonian
read_geom(*args, **kwargs)	Deprecated function which is superseeded by read_geometry
read_geometry(*args, **kwargs)
read_sc(*args, **kwargs)	Deprecated function which is superseeded by read_supercell
read_supercell(*args, **kwargs)
readline([comment])	Reads the next line of the file
step_either(keywords[, case])	Steps the file-handle until the keyword is found in the input
step_to(keywords[, case, reread])	Steps the file-handle until the keyword is found in the input
write(*args, **kwargs)	Generic write method which should be overloaded in child-classes
write_es(*args, **kwargs)	Deprecated function which is superseeded by write_hamiltonian
write_geom(*args, **kwargs)	Deprecated function which is superseeded by write_geometry
write_geometry(*args, **kwargs)
write_sc(*args, **kwargs)	Deprecated function which is superseeded by write_supercell

class sisl.io.vasp.CONTCARSileVASP(filename, mode='r', comment='#')

Bases: sisl.io.vasp.car.CARSileVASP

Attributes

file	File of the current Sile

Methods

ArgumentParser(*args, **kwargs)	Returns the arguments that is available for this Sile
ArgumentParser_out([parser])	Appends additional arguments based on the output of the file
is_keys(keys)	Returns true if isinstance(keys,(list,np.ndarray))
key2case(key, case)	Converts str/list of keywords to proper case
keys2case(keys, case)	Converts str/list of keywords to proper case
line_has_key(line, key[, case])
line_has_keys(line, keys[, case])
read(*args, **kwargs)	Generic read method which should be overloaded in child-classes
read_es(*args, **kwargs)	Deprecated function which is superseeded by read_hamiltonian
read_geom(*args, **kwargs)	Deprecated function which is superseeded by read_geometry
read_geometry(*args, **kwargs)
read_sc(*args, **kwargs)	Deprecated function which is superseeded by read_supercell
read_supercell(*args, **kwargs)
readline([comment])	Reads the next line of the file
step_either(keywords[, case])	Steps the file-handle until the keyword is found in the input
step_to(keywords[, case, reread])	Steps the file-handle until the keyword is found in the input
write(*args, **kwargs)	Generic write method which should be overloaded in child-classes
write_es(*args, **kwargs)	Deprecated function which is superseeded by write_hamiltonian
write_geom(*args, **kwargs)	Deprecated function which is superseeded by write_geometry
write_geometry(*args, **kwargs)
write_sc(*args, **kwargs)	Deprecated function which is superseeded by write_supercell