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Looking for (co-)maintainers #76
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Would this also entail co-maintaining xTB itself, since new developments would be highly dependent on what features are available in xTB and how they are exposed through the C-api? |
This repository is closely tied to |
@TyBalduf I invited you as maintainer for this project, see https://github.com/grimme-lab/xtb-python/invitations. Let me know if there is anything I can help with. |
@awvwgk I plan to use Similar to what @TyBalduf asked, I'm first curious to know more about the current structure of the So we have:
What is the relationship between these four projects? Does one contain the core What I care about is having a high performance, stable, interface to Fill me in on the development landscape and perhaps there's a place I can help out 💪 |
The xtb-python package is my first attempt to export the xTB methods to Python. I learned a few lessons here, first having Python bindings separated from the main project becomes quite painful to maintain choosing a different versioning scheme didn't help, second Python bindings which target only a subset of features like energy calculations suffer a bit if they require a huge library with lots of other unused features, third exporting features from the library which were not developed with API usage in mind requires significant changes in the upstream library. Overall these suboptimal design choices for xtb-python made me reconsider my approach and I started tblite, which implements the xTB methods with an API first approach to provide a modular framework for using xTB in different situations. This is indeed quite successful as xtb is moving towards having tblite's Fortran API as sole implementation of the xTB methods. Similarly, crest switched to tblite's Fortran API to replace the xtb CLI wrapper used before, this required to reimplement features of xtb in crest but overall provided a more robust framework. Finally, tblite comes with its own Python API which is meant as replacement for xtb-python. Hope this gives some clarity why xtb-python is not maintained anymore and we are moving towards tblite as an alternative. |
Amazing! Thank you! Are you looking for maintainers for Are there other specific contributions you would find helpful? |
Help is always welcome, tblite is a volunteer project and I am mostly working on it in my spare time if there is any. |
Got it. I'd like to be able to I can't tell from your documentation on PyPI but does |
At the moment tblite has wheels for Linux only, contributions for getting wheels on other platforms are welcome. |
Great. Can't do anything immediately, but am up for making contributions as I run into speed bumps for some of the applications I have in mind. Thanks for filling me in on the state of the project :) |
I'm looking for somebody interested in developing and maintaining this project going forward.
Personally, I consider this project finished given the initial scope was to provide native integration with QCEngine and ASE for the xTB methods, therefore I'm not planning to add new features, which doesn't mean this project is not going to accept any feature additions.
Current scope
The project mainly deals with Python/C interop for the C-API exposed in
xtb
(seesrc/api
in thextb
repository) and development is therefore tied tightly to thextb
C bindings. There might be an argument to drop this project in favor of thetblite
library in the future or usetblite
directly to provide the functionality exposed here. The overall design principle of the C and Python bindings are described in this presentation for the ESL Fortran OOP seminar series.Project assets
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