Andrew S. Rosen
Andrew S. Rosen
> However, the job(s) that failed, and did not complete will rerun from the beginning (no DFT-side restart possible), potentially wasting resources. This problem is not entirely fixable by workflow...
> To me as well... I think I understood your various requirements and expectations on this matter through our various interaction about it and might come up with an idea...
Very nice! Thank you, @tomdemeyere!!
Reliant on closing https://github.com/materialsvirtuallab/monty/issues/726 (e.g. via https://github.com/materialsvirtuallab/monty/pull/728).
Closing in favor of https://github.com/Quantum-Accelerators/quacc/pull/2362.
Thanks for the update, @tsmathis. To make sure I understand, it seems like there are [four `ThermoTypes`](https://github.com/materialsproject/emmet/blob/521b7bff7d58673cd55a839d6df40153de370310/emmet-core/emmet/core/thermo.py#L37-L41): GGA_GGA+U, GGA_GGA+U_R2SCAN, R2SCAN, and UNKNOWN. Because the original Yb-containing structures were deprecated, they...
Thanks, folks. What is the motivation behind having `get_entries_in_chemsys` filter by thermo types in the first place? Naively, it seems like the function should have no connection to thermochemistry at...
I will make a note! Ultimately, I think it may be worth making the breaking change here simply because the inconsistency is not obvious. If I didn't know about it,...
You have my blessing in the end. And thanks for the history!
> Overall additional atoms can be seen as the same to "fixed_atoms". I renamed it to put an emphasis on the fact that these atoms are merely spectators of the...