Trove Classifier Request (Framework :: AiiDA)

[giovannipizzi]

Request to add a new Trove classifier.

The name of the classifier you would like to add

• Framework :: AiiDA

Why do you want to add this classifier?

The AiiDA framework has been developed since 2013 (GitHub page; scientific publication: [journal], [arXiv, open access]). AiiDA helps researchers to manage complex workflows in computational materials science and beyond and make them fully reproducible. It automates the procedure of submitting, retrieving and parsing calculation on high-performance supercomputers (HPC) and stores automatically the provenance (i.e., the "history") of the simulations in the form of a directed acyclic graph.

In the past two years, together with collaborators we've been extending the support of AiiDA (via plugins) to over 30 different simulation packages, covering over 60 different code executables and this number keeps increasing steadily over time.

At the moment, we are collecting all these plugins in our custom AiiDA plugin registry but we believe that a Trove classifier for the AiiDA framework would be extremely beneficial to simplify searching for the AiiDA plugins.

[jamadden]

Hi! Thanks for the well written request. The PyPI moderators are in the process of developing a few guidelines for the creation of new Framework classifiers. Because removing classifiers is very difficult, and the longer the classifier list gets the harder it is to browse, I think we're expecting the bar to add new ones to be relatively high. Currently, we're looking at these guidelines:

• New framework classifiers should be created if they are "notable;" and
• They will be of immediate use to existing projects (in other words, no creating classifiers simply in anticipation of future uses)

We understand that "notability" is subjective and we'd appreciate help judging that; the information you've already provided goes a long way towards satisfying that.

As to the other guideline ('immediate use to existing projects'), it's been suggested that

• Requestors can demonstrate this by providing links to 10 or more existing PyPI projects that will use the classifier; or
• Another way to demonstrate notability would be to have 10 or more other project maintainers submit comments on the requesting issue about their desire to use the classifier.

We're looking for some feedback on this. Does it seem reasonable to you? And if so, are gathering those links and/or comments something you would be able to help with?

[giovannipizzi]

Dear Jason, thanks a lot for the detailed reply.

On "notability", as you mentioned, we've already provided (hopefully) enough information. Let me also add that the scientific paper has been already cited over 80 times.

For the second request, here is a non-exhaustive list of some of the plugins using AiiDA that could benefit of the new Trove classifier. I put name with link to the PyPI project, as well as the GitHub mention of (one of) the PyPI project maintainers of the package. In this way, they can confirm with a comment that they support this request. Don't hesitate to let us know if you need more PyPI projects (we suggest the convention that all AiiDA plugins start their package name with aiida-, so if you look for aiida on PyPI you find more of them).

1. aiida-vasp @espenfl
2. aiida-cp2k @yakutovicha
3. aiida-quantuemespresso @sphuber
4. aiida-zeopp @ltalirz
5. aiida-castep @zhubonan
6. aiida-crystal17 @chrisjsewell
7. aiida-siesta @vdikan
8. aiida-yambo @AntimoMarrazzo
9. aiida-fleur @broeder-j
10. aiida-kkr @PhilippRue
11. aiida-tbmodels @greschd

I hope that this information, together with the supporting comments by the maintainers mentioned above, will help you make your decision. Thanks a lot in advance!

[ltalirz]

maintainer of aiida-zeopp here - looking forward to using the classifier!

[sphuber]

Thumbs up from me for the aiida-quantumespresso and aiida-codtools plugins

[espenfl]

Maintainer of aiida-vasp here. Thumbs up from us as well.

[zhubonan]

maintainer of aiida-castep here - I support the request and is looking forward to using the classifier!

[chrisjsewell]

thumbs up from aiida-crystal17

[yakutovicha]

Maintainer of aiida-cp2k here. Thumbs up from me as well.

[PhilippRue]

Thumps up in the name of aiida-kkr as well.

[broeder-j]

Also thumps up from me in the name of aiida-fleur.

[vdikan]

From aiida-siesta, thumbs up.

[jamadden]

Thanks for your responses, everyone! With the evidence provided, to my mind, it looks like the proposed guidelines have been met, and I would suggest adding the classifier.

I'd like to allow a few days to give the other @pypa/pypi-moderators a chance to review this before taking action. (If there's no other motion on this by next week, feel free to ping me.)

[giovannipizzi]

Thanks, that's great!

[ewdurbin]

@jamadden I'm +1 to adding this classifier.

[jamadden]

Framework :: AiiDA has been added to pypi.org

[sphuber]

Thanks a lot @jamadden and @ewdurbin