-
Notifications
You must be signed in to change notification settings - Fork 15
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Include a parser for the input file #99
Comments
Hi Espen, thanks! What about the idea of creating a single library, merging the work of @jimustafa, yours, and possibly other work (e.g. some code here to generate .win) into a single library, that we collectively maintain, and that is AiiDA independent? Great if you could give a look to the library of Jamal and see if you like it, so we can decide how to proceed with that, and if we want to make that as the starting point for a common set of utilities for W90 (and how to proceed, e.g. move it to a different GitHub organisation, clarify who is going to maintain it, ...) Feedback appreciated also by the other people involved, e.g. @greschd @normarivano @AntimoMarrazzo @qiaojunfeng |
That is great and makes total sense. I suggest that we use this library and make an AiiDA interface (should be placed in |
I think this is a great idea, to have an aiida-independent package for parsing Wannier90 related files, not only input file but also bands data files, etc. Previously, I personally wrote a simple win file parser for retrieving crystal structure, but I didn't have the time to add more features and make it stable enough. So if we could unify similar efforts into a single, well-tested package, that would be useful in many cases. Great to hear any ongoing plan about this. |
From our side, we are happy to drop whatever we have in the Would it be possible to start the work on implementing these function in |
Looks like there is some consensus that a collaborative effort to develop a generic |
Hi @jimustafa, Sorry for the long radio silence, I only just got the chance to look at I have a few comments w.r.t. making this work with
What are your backwards-compatibility requirements for |
Thanks for the suggestions @greschd. I do not think the stuff in the VASP plugin is that usable once we can an interface to In VASP we also have |
Yeah, I'm vaguely aware of the generic interface in |
In fact, the generic parser stuff is in |
Responding to the comments made by @greschd: Regarding the routines for writing For those Currently, A separate library could be a good route, especially in terms of the "do one thing, and do it well" UNIX philosophy. In fact, |
Hi all, just to keep the momentum going, is there agreement in developing a stable wannier90-utils library starting to @jimustafa and extending with functionality from other plugins? Would anybody have the time to work actively on it? If so, please say it so and we should then organise a Skype/Zoom meeting to discuss the details and then get started with the implementation |
For me both approaches would work, either a separate I/O library, or adopting I have capacity to do some interface design and PR reviews, but not to do the bulk of the work 😐 |
I would be happy to take responsibility for the active development of either approach, although, a bit more inclined to just develop a separate I/O library. A good starting point could be cloning |
Yes, I support going for a separate library (or sub-libraries if need be). I can follow and do PR reviews, possible contribute with some smaller parts, but I have no capacity to do the majority, unfortunately. |
@giovannipizzi I think that's a great idea, do you want to coordinate that? |
Unfortunately I won't be able to coordinate much at least until the end of the year - if someone wants to take the lead and prepare the scaffolding for the library (@jimustafa?) that'd be great. I can create a repository e.g. here under aiida-team for now, and if things go well in case we even move it directly under wannier-developers? |
@giovannipizzi @jimustafa What do we think of this one? Can we make this happen? We can maybe contribute a bit from the AiiDA-VASP side as well. |
I suggest to schedule a group to work on this at the upcoming Wannier developer meeting in Trieste, Italy, next May! Would it work for you? Pinging also @jimustafa @qiaojunfeng to check if they are interested. |
Hey all. Glad there is still interest. I can try to get something going... |
@jimustafa Excellent. If we could start something rather soon that would be awesome. What we are looking for is to move out Wannier90 input parsers out of the AiiDA-VASP plugin so that it is maintained in a proper place. I understand such a thing does not exist in the plugin? Is this something you can add? Here some some things that we have already that does not really work: https://github.com/aiida-vasp/aiida-vasp/blob/develop/aiida_vasp/parsers/vasp2w90.py. We would for instance like to call something linke |
I suggest to work in a new repo (or modifying Jamal's wannier-utils). If we want, we can then move it either in this organization, or even better maybe in the wannier-developers organization (we'll need to see if the name is clear enough). |
Sometimes, especially when running Wannier90 in library mode it is useful to read the input file.
We should consider to include a parser for this file. As an initial approach we might reuse what is in the
aiida-vasp
plugin: https://github.com/aiida-vasp/aiida-vasp/blob/develop/aiida_vasp/parsers/file_parsers/win.py and https://github.com/aiida-vasp/aiida-vasp/blob/develop/aiida_vasp/parsers/vasp2w90.py.The text was updated successfully, but these errors were encountered: