Orca input generator for Avogadro 2?

thowe99 · August 23, 2024, 4:35pm

Hi,
First off I’m excited about avo2, there is a ton of improvement over the first version, which is still very nice. I mainly use avogadro as an interface for orca, and the first version had a really handy input generator, albeit a little outdated, but it was a nice starting point. Is there an input generator for avo2? I downloaded the avogenerator extension from the program, but I don’t see one for orca. Has anyone out there made one that I can add?

Thanks!

ghutchis · August 23, 2024, 4:59pm

Do you have Python installed? Most of the input generators are actually Python scripts:

github.com

OpenChemistry/avogenerators/blob/f4e3bd7f63664a6844e732e89598bfed48b2c47e/orca.py

"""
/******************************************************************************
  This source file is part of the Avogadro project.

  This source code is released under the New BSD License, (the "License").
******************************************************************************/
"""

import argparse
import json
import sys

# Some globals:
targetName = "ORCA"
debug = False


def getOptions():
    userOptions = {"tabName": "Basic"}

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thowe99 · August 23, 2024, 5:15pm

I did not, thank you!