pyprocar.io.qe.QEParser

class pyprocar.io.qe.QEParser(dirname: str = '', scf_in_filename: str = 'scf.in', bands_in_filename: str = 'bands.in', pdos_in_filename: str = 'pdos.in', kpdos_in_filename: str = 'kpdos.in', atomic_proj_xml: str = 'atomic_proj.xml')

The class is used to parse Quantum Expresso files. The most important objects that comes from this parser are the .ebs and .dos

Parameters:

• dirname (str, optional) – Directory path to where calculation took place, by default “”

• scf_in_filename (str, optional) – The scf filename, by default “scf.in”

• bands_in_filename (str, optional) – The bands filename in the case of a band structure calculation, by default “bands.in”

• pdos_in_filename (str, optional) – The pdos filename in the case of a density ofstates calculation, by default “pdos.in”

• kpdos_in_filename (str, optional) – The kpdos filename, by default “kpdos.in”

• atomic_proj_xml (str, optional) – The atomic projection xml name. This is located in the where the outdir is and in the {prefix}.save directory, by default “atomic_proj.xml”

Methods

QEParser.__init__([dirname, ...])
QEParser.getKpointLabels()	This method will parse the bands.in file to get the kpath information.
QEParser.kpoints_cart()	Returns the kpoints in cartesian coordinates

Attributes

QEParser.final_structure	Returns a the last element of a list of pyprocar.core.Structure
QEParser.initial_structure	Returns a the first element of a list of pyprocar.core.Structure
QEParser.species	Returns the species of the calculation
QEParser.structure	Returns a the last element of a list of pyprocar.core.Structure
QEParser.structures	Returns a list of pyprocar.core.Structure