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.

Release files for orca-parser 0.2.8

For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.

Built distribution (wheel)

Table of built distributions (wheels) for orca-parser 0.2.8
File	Interpreter	ABI	Platform	Reset
orca_parser-0.2.8-py3-none-any.whl 15.2 kB Aug 20, 2024	Python 3	none	any	Details

Release files / orca_parser-0.2.8-py3-none-any.whl

Download URL	orca_parser-0.2.8-py3-none-any.whl
Size	15.2 kB
Tags	Python 3
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