sisl.io.vasp.car module¶
Sile object for reading/writing CONTCAR/POSCAR files
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class
sisl.io.vasp.car.
CARSileVASP
(filename, mode='r', comment='#')[source]¶ 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
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read_geometry
(*args, **kwargs)¶
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read_supercell
(*args, **kwargs)¶
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write_geometry
(*args, **kwargs)¶
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class
sisl.io.vasp.car.
POSCARSileVASP
(filename, mode='r', comment='#')[source]¶ 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
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class
sisl.io.vasp.car.
CONTCARSileVASP
(filename, mode='r', comment='#')[source]¶ 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