Zhuoying Zhu
Zhuoying Zhu
Hi @sudarshanv01 just a friendly reminder that this PR has some conflicts to resolve before being merged. If you are still working on it, please let me know when it...
@rkingsbury Thanks for fixing the single atom frequency parse of Q-Chem. It looks nice and I am merging it now.
@dependabot rebase
Hi @lan496 dear spglib developer, I recently had an issue related to this. For the same structure, I got a different number of symmetry operations after updating my pymatgen, let...
Just locate the bug from spglib update (`from 1.16.5 to 2.3.0`). I have submitted a new issue there [https://github.com/spglib/spglib/issues/413](https://github.com/spglib/spglib/issues/413)
> In any case, @esoteric-ephemera shall I counter-nominate you for the MP workflow lead? 😉 Of course, I am happy to help write. @Andrew-S-Rosen Thanks for the nomination. I have...
> @utf @Zhuoying Can we maybe use slack channel or a Team to navigate the communication? I feel this will be otherwise hard to organize. (Especially the individual workflow, code...
> Tagging @guymoore13 for possible inclusion of additional magnetic workflows. I just added @guymoore13 in the main post for the magnetic workflow. @mkhorton A Google invite was just sent to...
Hi @itsduowang thanks for the PR. You can try to use pre-commit and ruff to fix any lint issues. **Install pre-commit hooks to auto-check types and linting before every commit**...
@JaGeo Thanks for the tutorial! I strongly agree that providing an ipynb is the best way for hands-on tutorials, and if we could have a place to organize all submission...