Jimmy Shen

So I think the custom `as_dict` for this takes precedence over the new general for the `Enums` So something like this should work. ```python from monty.serialization import dumpfn from enum...

I think this PR can be better handled if you just do the refactor to `io.common` and then add the CPMD stuff later.

> But the issue is in the average along axis method, so wouldn’t it still be there? That method comes from the current VASP implementation. (Sent from iPhone) I thought...

Thanks, @mkhorton, we have been talking already and I'm super interested in incorporating this into the defects workflow in atomate2.

Possibly related error: ```python from pymatgen.ext.matproj import MPRester from pymatgen.symmetry.analyzer import SpacegroupAnalyzer\ struct = mpr.get_structure_by_material_id("mp-886") sa = SpacegroupAnalyzer(struct) sstruct = sa.get_symmetrized_structure() #errors out ``` Produces: ``` 132 def get_space_group_number(self) ->...

Just tested the code above using different managers: `pip install spglib` -> gives error `conda install -c conda-forge spglib` -> no error I’m guessing this is some weird interplay between...

That sounds like it would work. TBH I made this with defects in mind so the K-point problem was not super bad for me. I never actually used pymatgen's generated...

Sorry for the late reply I was on a lengthy family leave and had Covid for like 2 weeks right when I came back. All better now! @utf, agreed but...

One more vote for - Keeping the `boto3` stuff, IMO >20% of people will want to use it even if it's just indirectly while using jobflow/atomate2. - Removing the `mongogrant`...

Hi, @sgbaird I think will have to define a grid and a set of inequalities to create a mask for that grid then apply the mask and get the integrated...