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.

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

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

Module contents