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
-
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
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pyprocar.vaspxml.vaspxml.
conv
(ele, _type)[source]¶ This function converts the xml text to the type specified in the attrib of xml tree
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pyprocar.vaspxml.vaspxml.
get_general
(xml_tree, ret)[source]¶ This function will parse any element in calculatio other than the structures, scsteps
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pyprocar.vaspxml.vaspxml.
get_params
(xml_tree, dest)[source]¶ dest should be a dictionary This function is recurcive #check spelling
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pyprocar.vaspxml.vaspxml.
get_scstep
(xml_tree)[source]¶ This function extracts the self-consistent step information
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pyprocar.vaspxml.vaspxml.
get_set
(xml_tree, ret)[source]¶ This function will extract any element taged set recurcively