chemparseplot.parse.orca.neb.interp#

For parsing .interp files from ORCA NEB calculations.

Added in version 0.0.2.

For parsing .interp files from inputs like: !B3LYP def2-SVP NEB-CI

nimages = 7 Product “prod.xyz” end *xyzfile 0 1 react.xyz

Module Contents#

Functions#

extract_interp_points

Extract NEB interpolation points from an ORCA .interp file.

Data#

INTERP_PAT

API#

chemparseplot.parse.orca.neb.interp.INTERP_PAT#

None

chemparseplot.parse.orca.neb.interp.extract_interp_points(text: str) → list[int, chemparseplot.units.Q_, chemparseplot.units.Q_][source]#

Extract NEB interpolation points from an ORCA .interp file.

Added in version 0.0.2.