`chemparseplot.parse.orca.neb.opi_parser`#

Parse ORCA NEB calculations via a stable public API.

OPI is an optional internal backend. Prefer::

from chemparseplot.parse.orca.neb import parse_orca_neb

Do not import opi in application code for suite-supported workflows.

backend="auto" (default): try OPI, then legacy .interp parsing.
backend="opi": require OPI (ORCA 6.1+ / opi package).
backend="legacy": .interp only.

Returns :class:~chemparseplot.parse.types.OrcaNebResult for plot helpers.

Added in version 0.2.0.

Changed in version 1.9.0: OPI is loaded only through :mod:chemparseplot.parse.orca._opi (no rgpycrumbs.ensure_import). Public entry supports backend= selection.

Module Contents#

Classes#

`_OpiGeometry`	Typed geometry payload extracted from one OPI image.
`_OpiNebImage`	Typed per-image NEB record extracted from OPI output.

Functions#

`_get_opi_output`	Get OPI Output class (lazy). Public tests may monkeypatch this.
`_has_opi`
`parse_orca_neb`	Parse ORCA NEB into :class:`OrcaNebResult` (public entry point).
`_require_fallback`
`_parse_orca_neb_opi`	Parse ORCA NEB using OPI only (internal).
`_read_opi_neb_image`	Read one NEB image record from an OPI output object.
`_geometry_to_atoms`	Convert a typed OPI geometry payload to ASE Atoms.
`_calculate_rmsd`	Calculate RMSD between two ASE Atoms objects (simple, no alignment).
`_compute_synthetic_gradients`	Compute synthetic gradients for landscape plotting.
`parse_orca_neb_fallback`	Parse ORCA NEB using legacy regex parsing (ORCA < 6.1).

Data#

`Backend`
`HAS_OPI`

API#

chemparseplot.parse.orca.neb.opi_parser.Backend#: None

chemparseplot.parse.orca.neb.opi_parser._get_opi_output()[source]#: Get OPI Output class (lazy). Public tests may monkeypatch this.

chemparseplot.parse.orca.neb.opi_parser._has_opi() → bool[source]#

chemparseplot.parse.orca.neb.opi_parser.HAS_OPI#: ‘opi_available(…)’

class chemparseplot.parse.orca.neb.opi_parser._OpiGeometry[source]#

Typed geometry payload extracted from one OPI image.

coordinates: numpy.ndarray#: None

atomic_numbers: tuple[int, ...]#: None

class chemparseplot.parse.orca.neb.opi_parser._OpiNebImage[source]#

Typed per-image NEB record extracted from OPI output.

energy_ev: float#: None

geometry: chemparseplot.parse.orca.neb.opi_parser._OpiGeometry | None#: None

gradient: numpy.ndarray | None#: None

chemparseplot.parse.orca.neb.opi_parser.parse_orca_neb(basename: str, working_dir: pathlib.Path | None = None, *, backend: chemparseplot.parse.orca.neb.opi_parser.Backend = 'auto') → chemparseplot.parse.types.OrcaNebResult[source]#

Parse ORCA NEB into :class:OrcaNebResult (public entry point).

Parameters

basename ORCA job basename (without extension). working_dir Directory containing ORCA outputs (default: cwd). backend auto (default): OPI if importable, else legacy .interp. opi: require OPI. legacy: .interp only.

Returns

OrcaNebResult Structured NEB data for :mod:chemparseplot.plot.neb.

Example

from chemparseplot.parse.orca.neb import parse_orca_neb data = parse_orca_neb(“job”, Path(“calc”))

chemparseplot.parse.orca.neb.opi_parser._require_fallback(basename: str, working_dir: pathlib.Path) → chemparseplot.parse.types.OrcaNebResult[source]#

chemparseplot.parse.orca.neb.opi_parser._parse_orca_neb_opi(basename: str, working_dir: pathlib.Path) → chemparseplot.parse.types.OrcaNebResult[source]#: Parse ORCA NEB using OPI only (internal).

chemparseplot.parse.orca.neb.opi_parser._read_opi_neb_image(output, *, index: int) → chemparseplot.parse.orca.neb.opi_parser._OpiNebImage[source]#: Read one NEB image record from an OPI output object.

chemparseplot.parse.orca.neb.opi_parser._geometry_to_atoms(geometry: chemparseplot.parse.orca.neb.opi_parser._OpiGeometry)[source]#: Convert a typed OPI geometry payload to ASE Atoms.

chemparseplot.parse.orca.neb.opi_parser._calculate_rmsd(ref: Any, mobile: Any) → float[source]#: Calculate RMSD between two ASE Atoms objects (simple, no alignment).

chemparseplot.parse.orca.neb.opi_parser._compute_synthetic_gradients(rmsd_r, rmsd_p, forces, atoms_list)[source]#: Compute synthetic gradients for landscape plotting.

chemparseplot.parse.orca.neb.opi_parser.parse_orca_neb_fallback(basename: str, working_dir: pathlib.Path | None = None) → chemparseplot.parse.types.OrcaNebResult | None[source]#

Parse ORCA NEB using legacy regex parsing (ORCA < 6.1).

Falls back to parsing .interp files if OPI is not available.