`chemparseplot.parse.orca.neb.opi_parser`¶

Parse ORCA NEB calculations using OPI (ORCA Python Interface).

Requires ORCA 6.1+ and the orca-pi package. Falls back to legacy parsing for older ORCA versions.

Returns data in format compatible with chemparseplot.plot.neb plotting functions.

Added in version 0.2.0.

Module Contents¶

Functions¶

`_get_opi_output`	Get OPI Output class, installing if needed.
`parse_orca_neb`	Parse ORCA NEB calculation using OPI.
`_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¶

`_opi_output`
`HAS_OPI`

API¶

chemparseplot.parse.orca.neb.opi_parser._opi_output¶: None

chemparseplot.parse.orca.neb.opi_parser._get_opi_output()¶: Get OPI Output class, installing if needed.

chemparseplot.parse.orca.neb.opi_parser.HAS_OPI¶: True

chemparseplot.parse.orca.neb.opi_parser.parse_orca_neb(basename: str, working_dir: pathlib.Path | None = None) → dict[str, Any]¶

Parse ORCA NEB calculation using OPI.

Returns data compatible with chemparseplot.plot.neb functions:

energies: array of energies in eV
rmsd_r, rmsd_p: RMSD from reactant/product (if geometries available)
grad_r, grad_p: gradients (if forces available)
converged: bool
n_images: number of images

Parameters

basename ORCA job basename (without extension) working_dir Working directory containing ORCA output files

Returns

dict Structured NEB data compatible with plot_neb_profile() and plot_neb_landscape()

Example

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

Use with existing plotting functions

chemparseplot.parse.orca.neb.opi_parser._calculate_rmsd(ref: Any, mobile: Any) → float¶: 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)¶: Compute synthetic gradients for landscape plotting.

chemparseplot.parse.orca.neb.opi_parser.parse_orca_neb_fallback(basename: str, working_dir: pathlib.Path | None = None) → dict[str, Any] | None¶

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

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