vibeqc.NEBResult¶

class vibeqc.NEBResult(path, energies, converged, transition_state_index, n_iter, max_force, method=None, basis=None, functional=None, is_periodic=False)[source]¶

Bases: object

Outcome of a run_neb() run.

Parameters:

path (NEBPath)
energies (ndarray)
converged (bool)
transition_state_index (int | None)
n_iter (int)
max_force (float)
method (str | None)
basis (str | None)
functional (str | None)
is_periodic (bool)

path¶

The converged (or last-evaluated) NEBPath — endpoints plus intermediate images with their final geometry, energy, gradient, and tangent.

Type:: vibeqc.neb.NEBPath

energies¶

Per-image energy array (Hartree), length n_images + 2. Endpoints are at indices 0 and -1.

Type:: numpy.ndarray

converged¶

True iff the max-norm of the NEB force fell below conv_tol_force within max_iter outer iterations.

Type:: bool

transition_state_index¶

Index into path.images of the highest-energy image — the best non-climbing estimate of the saddle. None if energies are unset.

Type:: int | None

n_iter¶

Number of completed outer iterations.

Type:: int

max_force¶

Final maximum-norm NEB force (Ha/bohr) over intermediate images. Compare against conv_tol_force to gauge how close to converged a non-converged run was.

Type:: float

__init__(path, energies, converged, transition_state_index, n_iter, max_force, method=None, basis=None, functional=None, is_periodic=False)¶

Parameters:

path (NEBPath)
energies (ndarray)
converged (bool)
transition_state_index (int | None)
n_iter (int)
max_force (float)
method (str | None)
basis (str | None)
functional (str | None)
is_periodic (bool)

Return type:

None

Methods

`__init__`(path, energies, converged, ...[, ...])
`write_qvf`(stem, *[, compression])	Emit a vibe-view `reaction.path` QVF archive.

Attributes

`basis`
`functional`
`is_periodic`
`method`
`path`
`energies`
`converged`
`transition_state_index`
`n_iter`
`max_force`

path: NEBPath¶

energies: ndarray¶

converged: bool¶

transition_state_index: int | None¶

n_iter: int¶

max_force: float¶

method: str | None = None¶

basis: str | None = None¶

functional: str | None = None¶

is_periodic: bool = False¶

write_qvf(stem, *, compression=None)[source]¶

Emit a vibe-view reaction.path QVF archive.

Builds an OutputPlan + context dict from this result and delegates to vibeqc.output.formats.qvf.write_qvf(). The archive contains a structure section (reactant geometry), a reaction.path section (every image’s coords + energies + waypoints), and a citations section (BibTeX assembled with uses_neb=True — plus uses_ci_neb=True when this result came from a climbing-image run).

For periodic NEB results the archive ships as QVF v2 — the reaction.path section additionally carries the per-frame lattice + dim (see docs/user_guide/vibe_view.md § “Periodic reaction paths”). The writer detects periodic frames automatically.

Parameters:

stem (Any) – Path stem; the writer appends .qvf.
compression (int | None) – Optional zipfile compression constant; if None the writer uses its default (ZIP_DEFLATED or ZIP_ZSTANDARD when zipfile-zstd is installed).

Returns:

The written archive path.

Return type:

pathlib.Path