Should "base install" include scripts?

Development
1

Okay, I’ve seen a number of Issues · OpenChemistry/avogadrolibs · GitHub and threads on here about the various warning messages with scripts installed with Avogadro (e.g., Cannot load scripts - #3 by ripes)

These are of course from well-meaning users who think something is wrong.

Should we even bother to install any Python scripts with the base package, or should all of them be available as download plugins, which can include appropriate pip or conda requirements.

I’m leaning towards “all downloads” but I’m curious to hear thoughts.

2

I would favor the approach which provides the core functionality by an installer, and Python based extensions as an only if needed/opt-in via pip/conda. Because development on the former is slower (so I presume), and when deemed ready for use, changes are more fundamental in the overall picture than the ones of a smaller functionality nested in the framework.

1 Like
3

For those that have no dependencies I think it’s fine as is.

For ones that do I agree with you that probably having them download-only would be the best user experience.

Another option would be to make the error messages clearer, but I don’t think that completely solves the confusion.

4

I’ve tried a few wordings, so I think I’m going with the separate downloads.

1 Like
5

A description of how to install the scripts would be great, currently its a little unclear how to actually install them properly.

1 Like
6

@SteveW They rely on Python, so the first step is to have support for this programming language installed (e.g., by python.org).
Then start Avogadro, Extensions → Python Settings is used to check if the corresponding Python interpreter is found. In case of Windows, the displayed path should be something in line of .../Python/3.13.0/x64/python3.exe. Normally, Avogadro finds this automatically. Linux distributions typically have Python on board by default.
Third step is the download and installation of the extensions (example homepage of the generators to provide an input for Gaussian and other software of quantum chemistry): Extensions → Download Plugins where you can opt-in for the tool of interest. A click on “Download selected” does the rest. (Maybe in case of Windows you have to restart the program.)

1 Like
7

Yep.

https://two.avogadro.cc/develop/scripts/install.html

Now that particular guide probably needs to be split into a more user-centric guide.

2 Likes
8

Yep, exactly that is on my to-do list: a guide to installing and using the scripts in the user guide, separate to the information about the API for plugin authors (which also needs a bit of updating, you’ve added quite a few helpful things to it in the past year).

2 Likes
9

Thanks,
I have python 3.13 installed, however, when I start avogadro2 under Extensions there is no section Python Settings. All I have in Extensions is Create surfaces, plugin downloader, periodic table, APBS, Open Bable, and MD.
In the quantum section, it asks me to set the python path, when I do that nothing happens, if I restart the program again under quantum it just asks me to set the path again.

10

Please open up a new support thread with some information on your OS, and if you can a screenshot of the dialog for selecting Python.

1 Like