pyprocar.vaspxml package¶

Submodules¶

pyprocar.vaspxml.parser module¶

pyprocar.vaspxml.vaspxml module¶

Created on Wed Aug 19 20:49:03 2020

@author: Pedram Tavadze, Logan Lang

class pyprocar.vaspxml.vaspxml.VaspXML(filename='vasprun.xml', dos_interpolation_factor=None)[source]¶

Bases: collections.abc.Mapping

contains.

Attributes

convergence: Returns a boolian representing if the the electronic self-consistent
convergence_electronic: Returns a boolian representing if the last electronic self-consistent
convergence_ionic: Returns a boolian representing if the ionic part of the
dos
dos_projected: Returns the projected DOS as a multi-dimentional array, to be used in the
dos_to_dict: Returns the complete density (total,projected) of states as a python dictionary
dos_total: Returns the total density of states as a pychemia.visual.DensityOfSates object
energies: Returns a list of energies in each electronic and ionic step [ionic step,electronic step, energy]
energy: Returns the last calculated energy of the system
fermi: Returns the fermi energy
final_structure: Returns the final Structure as a pychemia structure
forces: Returns all the forces in ionic steps
incar: Returns the incar parameters used in the calculation as pychemia.code.vasp.VaspIncar object
initial_structure: Returns the initial Structure as a pychemia structure
is_finished: Always returns True, need to fix this according to reading the xml as if the calc is
iteration_data: Returns a list of information in each electronic and ionic step of calculation
kpoints: Returns the kpoints used in the calculation in form of a pychemia.core.KPoints object
kpoints_list: Returns the list of kpoints and weights used in the calculation in form of a pychemia.core.KPoints object
last_energy: Returns the last calculated energy of the system
potcar_info: Returns the information about pseudopotentials(POTCAR) used in this calculation
species: Returns the species in POSCAR
structure: crystal structure of the last step
structures: Returns a list of pychemia.core.Structure representing all the ionic step structures
vasp_parameters: Returns all of the parameters vasp has used in this calculation

Methods

`get`(k[,d])
`items`()
`keys`()
`read`()	Read and parse vasprun.xml.
`repair`()	repairs the wrong syntaxes in vasprun.xml
`values`()

property convergence¶: Returns a boolian representing if the the electronic self-consistent and ionic calculation converged

property convergence_electronic¶: Returns a boolian representing if the last electronic self-consistent calculation converged

property convergence_ionic¶: Returns a boolian representing if the ionic part of the calculation converged

property dos¶

property dos_projected¶: Returns the projected DOS as a multi-dimentional array, to be used in the pyprocar.core.dos object

property dos_to_dict¶: Returns the complete density (total,projected) of states as a python dictionary

property dos_total¶: Returns the total density of states as a pychemia.visual.DensityOfSates object

property energies¶: Returns a list of energies in each electronic and ionic step [ionic step,electronic step, energy]

property energy¶: Returns the last calculated energy of the system

property fermi¶: Returns the fermi energy

property final_structure¶: Returns the final Structure as a pychemia structure

property forces¶: Returns all the forces in ionic steps

property incar¶: Returns the incar parameters used in the calculation as pychemia.code.vasp.VaspIncar object

property initial_structure¶: Returns the initial Structure as a pychemia structure

property 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

property iteration_data¶: Returns a list of information in each electronic and ionic step of calculation

property kpoints¶: Returns the kpoints used in the calculation in form of a pychemia.core.KPoints object

property kpoints_list¶: Returns the list of kpoints and weights used in the calculation in form of a pychemia.core.KPoints object

property last_energy¶: Returns the last calculated energy of the system

property potcar_info¶: Returns the information about pseudopotentials(POTCAR) used in this calculation

read()[source]¶

Read and parse vasprun.xml.

Returns: DESCRIPTION.
Return type: TYPE

repair()[source]¶: repairs the wrong syntaxes in vasprun.xml

property species¶: Returns the species in POSCAR

property structure¶: crystal structure of the last step

property structures¶: Returns a list of pychemia.core.Structure representing all the ionic step structures

property vasp_parameters¶: Returns all of the parameters vasp has used in this calculation

pyprocar.vaspxml.vaspxml.conv(ele, _type)[source]¶: This function converts the xml text to the type specified in the attrib of xml tree

pyprocar.vaspxml.vaspxml.get_general(xml_tree, ret)[source]¶: This function will parse any element in calculatio other than the structures, scsteps

pyprocar.vaspxml.vaspxml.get_params(xml_tree, dest)[source]¶: dest should be a dictionary This function is recurcive #check spelling

pyprocar.vaspxml.vaspxml.get_scstep(xml_tree)[source]¶: This function extracts the self-consistent step information

pyprocar.vaspxml.vaspxml.get_set(xml_tree, ret)[source]¶: This function will extract any element taged set recurcively

pyprocar.vaspxml.vaspxml.get_structure(xml_tree)[source]¶: Returns a dictionary of the structure

pyprocar.vaspxml.vaspxml.get_varray(xml_tree)[source]¶: Returns an array for each varray tag in vaspxml

pyprocar.vaspxml.vaspxml.parse_vasprun(vasprun)[source]¶

pyprocar.vaspxml.vaspxml.text_to_bool(text)[source]¶: boolians in vaspxml are stores as T or F in str format, this function coverts them to python boolians

pyprocar.vaspxml package¶

Submodules¶

pyprocar.vaspxml.parser module¶

pyprocar.vaspxml.vaspxml module¶

Module contents¶