Problem with Avogadro Reading Input Generators

Anything that’s not a script will get ignored. On launch, it will go through the files and track which ones it can run. We decided not to restrict extensions because someone might want to write in Shell or Ruby or Julia or whatever.

The point of downloading is that you can update those scripts without needing a new release of Avogadro.

The versions you downloaded are likely slightly newer than in the last released version. I don’t remember offhand if there’s something new, but I think PySCF was added recently.

IIRC the GitHub repository also as “solvation” as an option in orca.py

If you want to know if they’ve loaded correctly, go in and change something, like the basis sets:

    userOptions['Theory'] = {}
    userOptions['Theory']['type'] = 'stringList'
    userOptions['Theory']['default'] = 7
    userOptions['Theory']['toolTip'] = 'Hamiltonian or DFT method to use'
    userOptions['Theory']['values'] = \
        ['HF', 'MP2', 'CCSD', 'BLYP', 'PBE', 'B3LYP', 'B97', 'wB97X' ]

    userOptions['Basis'] = {}
    userOptions['Basis']['type'] = 'stringList'
    userOptions['Basis']['default'] = 3
    userOptions['Basis']['toolTip'] = 'Gaussian basis set'
    userOptions['Basis']['values'] = \
        ['6-31G(d)', 'cc-pVDZ', 'aug-cc-pVTZ', 'def2-SVP', 'ma-def2-SVP',
        'def2-SVPD', 'def2-TZVP', 'def2-QZVP', 'pc-2', 'aug-pc-2']

They’re just Python scripts - add some items to the list, change the default (e.g., 3 = def2-SVP)… if you like, you can submit a pull request or patch to update the scripts.

If you have a different program that you’d like to support, you can copy a script.