PAOFLOW.gen.qe_input.sources.aflow#

AFLOW database adapter.

Resolves an AFLOW reference (AFLOWDATA directory URL, material-page URL with ?id=aflow:<auid>, or a bare aflow:<auid> token), downloads the aflowlib.json reference card and the CONTCAR.relax.qe geometry, and normalizes them into a MaterialRecord.

Attributes#

AFLUX_API

Classes#

AflowSource

Adapter for the AFLOW (aflow.org / aflowlib) database.

Functions#

`entry_file_url`(base_url, filename)	Join an AFLOW entry base URL with a file name.
`aurl_to_url`(aurl)	Convert an AFLOW aurl ('host:AFLOWDATA/...') to an https file directory URL.
`resolve_auid`(auid)	Resolve an AFLOW AUID to its data-directory URL via the AFLUX API.
`resolve_entry_url`(url)	Normalize any accepted AFLOW reference into a data-directory URL.
`parse_contcar_qe`(text)	Extract the geometry cards from a CONTCAR.relax.qe file.
`is_magnetic`(spind)	True if any per-atom local moment exceeds the magnetic threshold.
`resolve_species`(aflow)	Return a list of (element, num_each_type) preserving AFLOW order.

Module Contents#

PAOFLOW.gen.qe_input.sources.aflow.AFLUX_API = 'https://aflow.org/API/aflux/'[source]#

PAOFLOW.gen.qe_input.sources.aflow.entry_file_url(base_url, filename)[source]#: Join an AFLOW entry base URL with a file name.

PAOFLOW.gen.qe_input.sources.aflow.aurl_to_url(aurl)[source]#: Convert an AFLOW aurl (‘host:AFLOWDATA/…’) to an https file directory URL.

PAOFLOW.gen.qe_input.sources.aflow.resolve_auid(auid)[source]#: Resolve an AFLOW AUID to its data-directory URL via the AFLUX API.

PAOFLOW.gen.qe_input.sources.aflow.resolve_entry_url(url)[source]#

Normalize any accepted AFLOW reference into a data-directory URL.

Accepts a direct AFLOWDATA directory URL, an aflow.org material page URL carrying ?id=aflow:<auid>, or a bare aflow:<auid> token.

PAOFLOW.gen.qe_input.sources.aflow.parse_contcar_qe(text)[source]#

Extract the geometry cards from a CONTCAR.relax.qe file.

Returns a dict with the verbatim ATOMIC_POSITIONS and CELL_PARAMETERS cards (header + data rows), their unit strings, and the ordered list of element symbols (one entry per atom).

PAOFLOW.gen.qe_input.sources.aflow.is_magnetic(spind)[source]#: True if any per-atom local moment exceeds the magnetic threshold.

PAOFLOW.gen.qe_input.sources.aflow.resolve_species(aflow)[source]#: Return a list of (element, num_each_type) preserving AFLOW order.

class PAOFLOW.gen.qe_input.sources.aflow.AflowSource[source]#

Bases: PAOFLOW.gen.qe_input.sources.base.DatabaseSource

Adapter for the AFLOW (aflow.org / aflowlib) database.

name = 'aflow'[source]#

matches(identifier)[source]#: Return True if identifier belongs to this database.

fetch(identifier, metallic=None, magnetic=None, kpoints=None, **options)[source]#: Download and normalize identifier into a MaterialRecord.