orca-parser 0.2.1

A module for parse ORCA output files including hessians (.hess) files

ORCA-Parser

A python module to parse data out of ORCA output files

This module is availible at: https://pypi.org/project/orca-parser/ and can be installed via

pip install orca-parser

The module use as:

import orca_parser
Optimization = orca_parser.ORCAParse("Test-cases/Phenol/Opt.out")

print("ORCA exited normally:", Optimization.valid)
print("Job took:", Optimization.seconds(), "seconds")
print("Job input line:", Optimization.parse_input())

Optimization.parse_coords()
print("Atoms:", Optimization.atoms)
print("Final coordinates:")
print(Optimization.coords[-1])

Requirements:

ase, numpy, pandas

Orca parser contains two classes:

ORCAParse

Reads orca output streams (.out/.log/etc) Can read frequencies, atoms, coordinates, IR spectra, free energy (broken down into its components as well) Can also tell you how the job finished, if it converged etc

HessianTools

Reads orca Hessian (.hess) outputs Can parse the atoms and coordinates, normal modes, IR spectra. From this .xyz trajectories of normal modes can be written

parse_engrad

Reads orca engrad (.engrad) outputs returns the number of atoms, the energy (Ha), the atomic numbers, coordinates and forces coordinates and forces are returned as (N,3) matrices

Usage:

Example usage can be found in Usage.py, along with example ORCA output files in the "Test-cases" folder.