jarvis.io.qe package

Submodules

jarvis.io.qe.inputs module

Modules for generating input files for QE.

class jarvis.io.qe.inputs.GenericInputs

Bases: object

Obtain set of minimal QE input parameters.

geometry_optimization()

Obtain QE inputs for geometry optimization.

class jarvis.io.qe.inputs.QEinfile(atoms, kpoints, psp_dir=None, input_params={}, url=None)

Bases: object

Gnererate quantum espresso input files.

jarvis.core.Atoms and Kpoints are required as inputs. For other input parameters, see https://www.quantum-espresso.org/Doc/INPUT_PW.html .

atomic_cell_params()

Obtain string for QE atomic lattice parameters.

atomic_pos()

Obtain string for QE atomic positions.

atomic_species_string()

Obtain string for QE atomic species.

dictionary_to_string(tags={})

Convert a dictionary to string with ‘=’ sign.

get_psp(element)

Obtain psuedopotential for an element.

kpoints_to_string()

Convert a jarvis.core.Kpoints3D to string.

to_string()

Convert inputs to a string to write in file.

write_file(filename='qe.in')

Write input file.

jarvis.io.qe.outputs module

Module for analyzing QE outputs.

class jarvis.io.qe.outputs.DataFileSchema(filename='', data={})

Bases: object

Module to parse data-file-schema.xml file.

bandstruct_eigvals(plot=False, filename='band.png')

Get eigenvalues to plot bandstructure.

final_energy

Get final energy.

final_structure

Get final atoms.

forces

Get final forces.

xml_to_dict()

Read XML file.

class jarvis.io.qe.outputs.QEout(lines=None, filename='qe.out')

Bases: object

Module for parsing screen QE output files.

classmethod from_dict(d={})

Construct from a dictionary.

get_band_enegies()

Get band energies in eV.

get_efermi()

Get fermi energy in eV.

get_total_energy()

Get total energy in Ry.

to_dict()

Convert class to a dictionary.

Module contents

Modules for running quantum-espresso calculations.