PAOFLOW.gen.qe_input.record

Database-agnostic material record shared by every QE-input source.

Each database adapter (AFLOW, C2DB, …) downloads and normalizes one entry into a MaterialRecord. The QE writer in PAOFLOW.gen.qe_input.writer consumes only this record, so the quantum-espresso side of the generator is completely decoupled from the provenance of the data.

Classes

MaterialRecord

Normalized description of a single database entry.

Module Contents

class PAOFLOW.gen.qe_input.record.MaterialRecord

Normalized description of a single database entry.

Variables:

• compound – Short name used as the QE prefix and default output stem.

• geometry – Verbatim QE geometry cards in the parse_contcar_qe shape, with keys cell_header, cell_unit, cell_rows, pos_header, pos_unit, pos_rows and atom_order. Both AFLOW and C2DB normalize their structure into this dict so the writer reuses a single assembly path.

• species – Ordered [(element, count), ...] list (count may be None).

• natoms – Number of atoms in the cell.

• metallic – True when the system needs Gaussian smearing (no gap).

• magnetic – True when a collinear spin-polarized input is requested.

• dimensionality – '3D' or '2D'. '2D' triggers the vacuum-on-c handling in the writer (proper in-plane ibrav, K_POINTS kz=1, and optional assume_isolated='2D').

• kpoints – Optional (k1, k2, k3) Monkhorst-Pack grid hint. None lets the writer fall back to its default.

• energy_cutoff – Optional ecutwfc fallback in Rydberg when reference.json does not cover every species.

• bravais_hint – Optional Bravais-lattice symbol (e.g. AFLOW 'FCC') passed to the ibrav detector.

• spacegroup – Optional space-group number/symbol passed to the ibrav detector.

• source – Provenance label ('aflow', 'c2db', …), used only for messages and header comments.

compound: str

geometry: dict

species: list = []

natoms: int = 0

metallic: bool = True

magnetic: bool = False

dimensionality: str = '3D'

kpoints: tuple = None

energy_cutoff: float = None

bravais_hint: str = None

spacegroup: object = None

source: str = ''

property is_2d

True when the entry is a two-dimensional material.