httk.atomistic.integrations.vasp.io.outputs

Lazy directory-level access to a VASP calculation’s registered files.

VASPOutputs is deliberately not a registered reader: a directory is a container of inputs, not one VASP file. Payload-returning properties retain no open handles; the lazy OUTCAR and XDATCAR objects are owned and closed here.

Classes

VASPOutputs

Lazily resolve standard VASP files in a calculation directory.

Module Contents

class httk.atomistic.integrations.vasp.io.outputs.VASPOutputs(directory, *, precision=None)

Lazily resolve standard VASP files in a calculation directory.

File lookup probes each registered compression suffix after the plain filename. Payload readers are created only when their properties are first accessed. The lazy OUTCAR and XDATCAR children are owned here and closed by close(); payload mappings do not retain open handles.

Parameters:

• directory (str | os.PathLike[str]) – Filesystem directory containing VASP output files.

• precision (float | None) – Cartesian coordinate precision in Å propagated to the POSCAR/CONTCAR reads (see read_poscar()). None (the default) keeps the digit-derived precision and, on first poscar/contcar access, emits the same recommendation warning read_poscar does — relaxed CONTCAR coordinates are written to full double precision, so without a value the symmetry tolerance comes out unrealistically tight. Validated lazily by the reader.

property closed: bool

Whether this directory view has been closed.

close()

Close owned lazy file objects; repeated calls are harmless.

property poscar: dict[str, Any] | None

Return the lazily loaded POSCAR payload, or None when absent.

The read uses this object’s precision (warning when it was not supplied).

property contcar: dict[str, Any] | None

Return the lazily loaded CONTCAR payload, or None when absent.

The read uses this object’s precision (warning when it was not supplied).

property outcar: httk.atomistic.integrations.vasp.io.outcar.OutcarFile | None

Return the owned lazy OUTCAR reader, or None when absent.

property xdatcar: httk.atomistic.integrations.vasp.io.xdatcar.XdatcarFile | None

Return the owned lazy XDATCAR reader, or None when absent.

property oszicar: dict[str, Any] | None

Return the lazily loaded OSZICAR payload, or None when absent.

property potcar: dict[str, Any] | None

Return the lazily loaded POTCAR summary, or None when absent.