Orca input generator does not print 'NORI' when selected

Matthew_Graneri · July 5, 2024, 8:55am

This is a very minor bug, but thought it might be worth mentioning: when you try to generate an input file for an Orca calculation and select the ‘NORI’ option in the RI Approximation drop-down menu, nothing is added to the input file. All the other drop-down options work, so I assume it is just a typo somewhere in the code.

I really like the way Avogadro 2 is shaping up. Keep up the good work!

Environment Information

Avogadro version: 1.99.0
Operating system and version: macOS Sonoma

Expected Behavior

NORI appears in generated Orca input file.

Actual Behavior

Orca input file does not contain NORI.

Steps to Reproduce

Select ‘NORI’ from the RI Approximation drop-down menu.

ghutchis · July 5, 2024, 1:47pm

For reference, the Orca generator script is here:

github.com

OpenChemistry/avogenerators/blob/b00be69a09cfd959a562db8ec769796427ce2a66/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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Matthew_Graneri · July 5, 2024, 2:13pm

Okay, bearing in mind I have almost zero knowledge of Python (just what I remember from a few weeks learning it in high school), it looks like lines starting at 288 need to be changed to:

if ri in ["None"]:
    autoaux = False
    ri = ""
elif ri in ["NORI"]:
    autoaux = False
    ri = " " + ri
else:
    if ri in ["RIJONX", "RIJCOSX"]:
        auxbasis = rijbasis[basis]
    else:
        auxbasis = rijkbasis[basis]
    ri = " " + ri

I’m not sure if that is the most efficient (or even correct) way to do it, but it seems right in my head…

ghutchis · July 5, 2024, 7:39pm

By the way, you can edit this on your own computer. On a Mac, you can “Show Package Contents” and find the file:

It’ll be updated in the next 1.99.1 release of course.

It’s fairly easy to tweak the input generators.