[Wannier] Wannier90 library developments

[Mostofi, Arash]

Dear Wannier90 users, contributors and developers,

I’m writing to update you on the ongoing development of Wannier90’s library interface. For those of you who were there, you may recall that we first started discussions about this at the Developers’ Workshop in San Sebastian in 2016, and we have had follow-up discussions and further community-engagement since then.

Over the past year, in partnership with the UK's Computational Collaborative Project for the Study of the Electronic Structure of Condensed Matter (CCP9), we[1] have started the process of designing and implementing the development of the library interface.

The preparatory work has necessitated some structural changes to the code, which are being done in a sequence of stages. There is a wiki page at https://github.com/wannier-developers/wannier90/wiki/Code-restructure-(2021-2022) that describes these stages and the expected timeline over which they will be merged into the “develop” branch of the Wannier90 GitHub repository, which is the branch from which code releases are periodically made.

The main take-home messages are:

+ for users, there is nothing to be concerned about: these changes do not affect the way that you use the code.

+ for contributors and developers, you will see that there is already a pull request for Stage 2 (PR 394) where you can see what the next set of changes will be, and that there will soon be a pull request for Stage 3. Stage 2 will be merged into the develop branch in approximately two weeks’ time, and we expect Stage 3 will follow by the end of February, or early March. New pull requests into the develop branch will not be accepted until after these mergers. This is because the restructure of the code is likely to result in merge conflicts if new contributed code is not reorganised following the new structure and development guidelines. If you are currently working on code that you plan to contribute as a pull request in the future, we suggest that you check PR 394 (and the forthcoming PR for Stage 3, which will soon be available) and read the wiki entry linked above, so you can start adapting your code.

If you have any questions, comments or suggestions, please feel free to email me.

Best wishes,

Arash

[1] The developments are being implemented by Jerome Jackson, Barry Searle, Leon Petit and Martin Plummer of the UK’s Science and Technology Facilities Council, in collaboration with the Wannier Developers Group.

—
Professor Arash Mostofi — www.mostofigroup.org<http://www.mostofigroup.org>
Director, Thomas Young Centre @Imperial
Imperial College London



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20220128/fa59a251/attachment.html>