There’s not much left before a 2.0 release. Mostly bug-fixes and updated documentation and walk-through videos.
I currently have some code to add back the peptide builder (useful for z-matrix as well) an auto-save feature, and un-compressing files on import through libarchive which we already use for downloads.
Click on “edit on GitHub” and you’ll be able to submit changes. Alternatively, I’ll work on syncing with GitBook which is a pretty easy-to-use interface
I haven’t been active on Avogadro Discussions for a few months. No idea if this is post was open for comments?
Your “Optimize“ en “Spectra“ make me think and ask to myself should or would it be nice if avogadro could do simpel vibrational analysis? Maybe limited to a certain amount of atoms. Possibly this has already been suggested but I just felt like I needed to mention it. Or is it already included in the checklist? If this has already been discussed or decided upon before then just consider this message deleted.
It’s easy enough to get the mass weighted Hessian for vibrations. The trick is that most force fields like UFF and MMFF94 aren’t very good at this.
Considering the number of ML methods, I’ve definitely considered it.. the trick would be to efficiently get the dipole derivatives for each mode for IR intensity. (And I’m not sure how many would be reliable for that either.)
For Mac and Windows, I’ve talked with @matterhorn103 about bundling the XTB plugin, and these releases with pixi are a step towards that.
If XTB is installed, it’s pretty easy to get reasonable vibrations in .. a few seconds? I think I’ve even convinced some skeptical colleagues to use it in lectures.
should there be a redirect from avogadro.cc => two.avogadro.cc
etc.
I’d probably want some level of improvement in the documentation before I totally remove the avogadro.cc website, but it would be good to discuss the end-point.
And somewhere I want to find the JavaScript that Blender uses to auto-identify the user’s OS and architecture so we can just have a big “download” button on the main page:
I am not a webdev, but if I remeber correctly, an HTTP request always includes the operating system.
For example, if you type `navigator.userAgent` into the console, you will get a response like this:
‘Mozilla/5.0 (Windows NT 10.0; Win64; x64) AppleWebKit/537.36 (KHTML, like Gecko) Chrome/141.0.0.0 Safari/537.36’
If I can give me opinion about the website. I think once the documentation is improved that you should indeed redirect avogadro.cc directly to two.avogadro.cc but include in the homepage a way to go to the “legacy“ version.
A Google or DuckDuckGo search for avogadro gives the project as the first result (which slightly surprises me).
Note, however, that it’s the bare https://avogadro.cc that comes up in the search results first, and I suspect this will remain the case since it’s the main second-level domain. https://two.avogadro.cc only appears at like 6th (Google) or 9th (DDG).
Yes, the current site at https://avogadro.cc should definitely be taken down because the download link on that page goes to source forge, and I imagine lots of people google avogadro, click the first link, click download, and get Avo 1.2, which we really want to stop happening.
I don’t think there’s any need to keep a distinct identity for Avogadro 2 vs Avogadro 1; it’s kind of atypical to make such a big deal out of the version number in software branding and have separate websites, manuals etc.. Perhaps the origin of it was that they were used/maintained concurrently? But as the use of 1.2 is now discouraged I don’t see any advantage to keeping that distinction.
So I think https://two.avogadro.cc as the main website of the project looks a bit weird and I’d say the best approach would be to re-adopt the https://avogadro.cc URL as the homepage and identity of the project. It is the main domain, after all.
Just my thoughts. Is there some particular reason that hasn’t occurred to me that you were thinking of keeping https://two.avogadro.cc?
Yeah, I’ve been doing some poking around and I think it’s going to take a lot of effort to displace SourceForge. A search for “download Avogadro” turns up SourceForge as the #2 listing with the title “Avogadro download.” (So I’ll add “post releases at SourceForge” on the release list.) Some of that weight might be because the main avogadro.cc site points at the SourceForge download link.
My main reason to make such as distinction is that there are a number of complaints / gripes about Avogadro 1.0 / 1.2, including crashing, poor graphics quality, etc.
Yes, partly the distinction was that Avogadro2 “didn’t have all the features” (e.g., AutoOpt, orbital rendering window, etc.) but I think there’s some merit to saying “hey this is new, it’s pretty different.”
But as I think about it, few people notice the URL in a website, the visual identity is clearly different, etc.
I’m of the opinion that two.avogadro.cc should either stop existing or redirect to avogadro.cc and avogadro.cc should just be exactly what two.avogadro.cc is right now. I think this is largely in line with @matterhorn103’s opinion, and will probably lead to the least confusing outcome for any potential users.
There’s also the possibility that the reason the SourceForge link is still so high up is because there are a lot of visits coming from the link on avogadro.cc, so removing access to the link on that site might slowly get the SourceForge link shifted out of view.
