pyprocar.io.vasp.VaspXML#

class pyprocar.io.vasp.VaspXML(filename='vasprun.xml', dos_interpolation_factor: float = 1.0)[source]#

A class to parse the vasprun xml file

Parameters:

filename (str, optional) – The vasprun.xml filename, by default “vasprun.xml”
dos_interpolation_factor (float, optional) – The interpolation factor, by default None

Raises:

ValueError – File not found

Methods

`VaspXML.__init__`([filename, ...])
`VaspXML.conv`(ele, _type)	This function converts the xml text to the type specified in the attrib of xml tree
`VaspXML.get_general`(xml_tree, ret)	This function will parse any element in calculatio other than the structures, scsteps
`VaspXML.get_params`(xml_tree, dest)	dest should be a dictionary This function is recurcive #check spelling
`VaspXML.get_scstep`(xml_tree)	This function extracts the self-consistent step information
`VaspXML.get_set`(xml_tree, ret)	This function will extract any element taged set recurcively
`VaspXML.get_structure`(xml_tree)	Returns a dictionary of the structure
`VaspXML.get_varray`(xml_tree)	Returns an array for each varray tag in vaspxml
`VaspXML.parse_vasprun`(vasprun)
`VaspXML.read`()	Read and parse vasprun.xml.
`VaspXML.text_to_bool`(text)	boolians in vaspxml are stores as T or F in str format, this function coverts them to python boolians

Attributes

`VaspXML.bands`	Parses the electronic bands
`VaspXML.bands_projected`	Parse the band projections
`VaspXML.convergence`	Returns a boolian representing if the the electronic self-consistent and ionic calculation converged
`VaspXML.convergence_electronic`	Returns a boolian representing if the last electronic self-consistent calculation converged
`VaspXML.convergence_ionic`	Returns a boolian representing if the ionic part of the calculation converged
`VaspXML.dos`	The pyprocar.core.DensityOfStates Object
`VaspXML.dos_projected`	Returns the projected DOS as a multi-dimentional array, to be used in the pyprocar.core.dos object
`VaspXML.dos_to_dict`	The complete density (total,projected) of states as a python dictionary
`VaspXML.dos_total`	Returns the total dos dict
`VaspXML.energies`	Returns a list of energies in each electronic and ionic step [ionic step,electronic step, energy]
`VaspXML.energy`	Returns the last calculated energy of the system
`VaspXML.fermi`	Returns the fermi energy
`VaspXML.final_structure`	Returns the final Structure as a pychemia structure
`VaspXML.forces`	Returns all the forces in ionic steps
`VaspXML.incar`	Returns the incar parameters used in the calculation as pychemia.code.vasp.VaspIncar object
`VaspXML.initial_structure`	Returns the initial Structure as a pychemia structure
`VaspXML.is_finished`	Always returns True, need to fix this according to reading the xml as if the calc is not finished we will have errors in xml parser
`VaspXML.iteration_data`	Returns a list of information in each electronic and ionic step of calculation
`VaspXML.kpoints`	Returns the kpoints used in the calculation in form of a pychemia.core.KPoints object
`VaspXML.kpoints_list`	Returns the dict of kpoints and weights used in the calculation in form of a pychemia.core.KPoints object
`VaspXML.last_energy`	Returns the last calculated energy of the system
`VaspXML.potcar_info`	Returns the information about pseudopotentials(POTCAR) used in this calculation
`VaspXML.species`	Returns the species in POSCAR
`VaspXML.structure`	crystal structure of the last step
`VaspXML.structures`	Returns a list of pychemia.core.Structure representing all the ionic step structures
`VaspXML.vasp_parameters`	Returns all of the parameters vasp has used in this calculation