pyprocar.io.qe.QEParser¶

class pyprocar.io.qe.QEParser(dirpath: str | Path)[source]¶

Auto-detects Quantum ESPRESSO files in a directory and exposes lazy parser properties and computed objects (EBS, DOS, Structure).

Example

parser = QEParserAuto(“/path/to/qe/calculation”) print(parser.summary()) ebs = parser.ebs dos = parser.dos structure = parser.structure

Methods

Attributes

`QEParser.alat`
`QEParser.atomic_positions`
`QEParser.atomic_proj_xml`
`QEParser.bands`
`QEParser.bands_in`
`QEParser.bands_out`
`QEParser.data_file_schema_xml`
`QEParser.direct_lattice`
`QEParser.dos`
`QEParser.ebs`
`QEParser.energies`
`QEParser.fermi`
`QEParser.is_dos_calculation`
`QEParser.kpath`
`QEParser.kpoints`
`QEParser.kticks`
`QEParser.nk1`
`QEParser.nk2`
`QEParser.nk3`
`QEParser.nscf_in`
`QEParser.nscf_out`
`QEParser.orbitals`
`QEParser.projected_dos`
`QEParser.projwfc_dos`
`QEParser.projwfc_in`
`QEParser.projwfc_out`
`QEParser.pw_xml`
`QEParser.reciprocal_lattice`
`QEParser.rotations`
`QEParser.scf_in`
`QEParser.scf_out`
`QEParser.sk1`
`QEParser.sk2`
`QEParser.sk3`
`QEParser.spd`
`QEParser.spd_phase`
`QEParser.species`
`QEParser.structure`
`QEParser.total_dos`