semvec/pypi-packages huggingface dataset:
orca-parser 0.2.8
A module for parse ORCA output files including hessians (.hess) files
License: BSD 2-clause

# 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* 

```bash
pip install orca-parser
```

The module use as:
```python
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](https://gitlab.com/ase/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.