J. George
J. George
Thank you for reporting this. As a fast solution: If you install atomate2 with strict, there should be no error. But I agree, this is an issue that should be...
@leslie-zheng Thanks 😃! I haven't looked at the code in detail yet. In any case, we would need tests and also install the pheasy code on the repo. The linting...
@leslie-zheng tgabk you! i think the goal should be that we reuse as much code as possible from the phonopy worfklow.
> @JaGeo Hi Janine, after finishing cleaning it up, and I test the whole workflow on our cluster. Take silicon as an example, it works well. That's great. Could you...
@leslie-zheng yes, sure. Happy to help out with the tests
@VicTrqt Hi, thank you! There seem to be some failing abipy imports in the ase part of the tests. Could you check them? It might be that you should only...
@VicTrqt the tests never passed. Not even before the modification
Thank you for contacting us. I think the answer has several layers: - the code atomate2 originally started with VASP and other codes ideal for crystals and therefore `Structure` offers...
Yes, sure, @yaoyi92 ! You might also want to check out https://github.com/Quantum-Accelerators/quacc which has a few more workflows and codes for molcules already.
I had a quick look. This looks very good to me. Maybe, you could also think about adding a bit more documentation on this part of the code in a...