Andrew S. Rosen
Andrew S. Rosen
Historically, in such scenarios, I have used ASE's `Vibrations` module (specifying the atoms to vibrate with `indices`) and then passed that information into ASE's `HarmonicThermo` class. However, using phonopy for...
What if we rename the first positional argument to `unfixed_atoms` and then `additional_atoms` as `fixed_atoms`? Not sure if that helps or hurts...
Ooh I like 3! It's better than my suggestion because it doesn't accidentally imply a `FixAtoms` constraint. But I'm okay with 2 if you have a strong opinion about it.
There is no rush at all :) Good luck with wrapping up the PhD!
@tomdemeyere: Sorry about the back-and-forth. Could you remind me the motivation to switch from specifying a `list[int]` to two `Atoms` objects? Otherwise, once the type hint is fixed, I'll merge...
Let's give it a go and see what happens! It seems a tad easier on the user in my opinion. Since it should also support negative indexing, that should make...
Thanks! This looks great! Happy to merge!
Ah, thanks @esoteric-ephemera! That likely explains it!
Hi @ptigas: Thank you for your patience. Unfortunately, I remain extremely busy to review this in the depth it deserves. I will have a software engineer working with my group...
@janosh: Before proceeding with this PR, can you please tell me report what version of Custodian you are using? I modified the termination behavior in https://github.com/materialsproject/custodian/pull/396. If you are using...