J. George
J. George
- [ ] We need to add the Pheasy reference to the documentation or the doc string of this PR: https://arxiv.org/abs/2508.01020
Linking this issue again https://github.com/materialsproject/atomate2/issues/1208
@esoteric-ephemera Sure. No worries. I just wanted to mention this again as a potential source for problems. This can be left out for now. (I also don't have the bandwidth)
@esoteric-ephemera Thanks for the feedback. We have added QHA and Grüneisen workflows quite recently and both have not been heavily tested in production yet. Thus, default values have not been...
@esoteric-ephemera Sure and thanks!
@esoteric-ephemera does it make sense to add the data to tge datastore for other parts of the workflow? It will surely fail at some point
Thank you @esoteric-ephemera ! Those updates are great! (as usual).
Hi @janosh , I am a bit confused by this. As far as I understood strict, it was there to give exact version numbers. With this pull request, this would...
@janosh ah, thank you for the explanation! 😅
> A very interesting thing in this case is that: even if I set the `create_folders=False`, the job still will run successfully with all the input and output files populated...