ORCA NEB API Reference #

Module: `chemparseplot.parse.orca.neb`#

`parse_orca_neb(basename, working_dir=None)`#

Parse ORCA NEB calculation using OPI (ORCA 6.1+).

Parameters #

Parameter	Type	Default	Description
`basename`	`str`		ORCA job basename (without extension)
`working_dir`	`Path`	`None`	Working directory (default: cwd)

Returns #

dict - Structured NEB data (see Data Format)

Raises #

Exception	Condition
`ImportError`	OPI (orca-pi) not installed
`FileNotFoundError`	ORCA output files not found

Example #

from pathlib import Path
from chemparseplot.parse.orca.neb import parse_orca_neb

data = parse_orca_neb("job", working_dir=Path("calculation"))
print(f"Energies: {data['energies']}")
print(f"Barrier: {data['barrier_forward']:.2f} eV")

Notes #

Requires ORCA 6.1+ with JSON output
Uses lazy loading via ensure_import()
OPI package installed on first use if RGPYCRUMBS_AUTO_DEPS=1

`parse_orca_neb_fallback(basename, working_dir=None)`#

Parse ORCA NEB using legacy .interp file parsing (ORCA < 6.1).

Parameters #

Same as parse_orca_neb()

Returns #

dict or None - NEB data if successful, None if parsing fails

Notes #

Parses .interp files from ORCA NEB calculations
Less robust than OPI-based parsing
Use for ORCA versions < 6.1

`HAS_OPI`#

bool - True if OPI package is available (lazy-loaded).

Module: `chemparseplot.plot.neb`#

`plot_orca_neb_energy_profile(neb_data, output, ...)`#

Plot ORCA NEB energy profile using eOn-style plotting.

Parameters #

Parameter	Type	Default	Description
`neb_data`	`OrcaNebResult` / `Mapping`		Typed result from `parse_orca_neb()`
`output`	`Path`		Output file path
`width`	`float`	`5.37`	Figure width (inches)
`height`	`float`	`5.37`	Figure height (inches)
`dpi`	`int`	`200`	Output resolution
`method`	`str`	`'hermite'`	Interpolation method
`smoothing`	`Any`	`None`	Smoothing parameters

Returns #

None - Saves plot to output

Example #

from chemparseplot.parse.orca.neb import parse_orca_neb
from chemparseplot.plot.neb import plot_orca_neb_energy_profile

data = parse_orca_neb("job")
plot_orca_neb_energy_profile(data, "profile.pdf")

`plot_orca_neb_landscape(neb_data, output, ...)`#

Plot ORCA NEB 2D landscape using eOn-style plotting.

Parameters #

Parameter	Type	Default	Description
`neb_data`	`OrcaNebResult` / `Mapping`		Typed result from `parse_orca_neb()`
`output`	`Path`		Output file path
`width`	`float`	`5.37`	Figure width (inches)
`height`	`float`	`5.37`	Figure height (inches)
`dpi`	`int`	`200`	Output resolution
`method`	`str`	`'grad_matern'`	Surface interpolation
`project_path`	`bool`	`True`	Project to reaction valley

Returns #

None - Saves plot to output

Raises #

Exception	Condition
`ValueError`	RMSD coordinates not available

Notes #

Requires rmsd_r and rmsd_p in neb_data
Uses same plotting functions as eOn NEB for consistency