Brandon Bocklund

I have addressed some of these challenges in [dfttk](https://github.com/PhasesResearchLab/dfttk) where we have rewritten parts of atomate that don't play well with custom input sets, such as the wrong structure problem...

I have continued to give some thought on what it means (to me) to standardize. Keep in mind I am coming at this from outside the core MP group --...

Right now there's not a 1:1 map between input sets and calculations (see DFPTFW, workflows that use `get_wf_deformations`). To me, a 1:1 map would be appropriate and fall under the...

@shyuep In my experience, ISMEAR=-5 is not good enough for accurate forces. IMO, if you don't know beforehand whether you have a metal or non-metal, you can't do one calculation...

If DFT predicts occupied states at the Fermi energy, then the settings should reflect the behavior of that calculated electronic structure, even if we know that it's not metallic in...

I don't think we can get rid of Python workflows, since any workflow that has to do anything to the inputs other than passing them to the Fireworks without parents...

Pick anything in [workflows/base](https://github.com/hackingmaterials/atomate/tree/master/atomate/vasp/workflows/base). `get_wf_slab` is the first workflow in the first module. It needs to generate structures and Fireworks depending on the inputs that could not be trivially written...

You can write a "starter" Firework that generates all the necessary ones, but then you have killed the generic nature of the YAML just putting together Fireworks and you've reinvented...

> Do we want to "pre-built, blessed, atomate-approved" workflows to be implemented in Python-only (ditch YAML altogether), YAML only (Python workflows only used by developers, not end users; will require...

Thanks for your feedback, @acrutt! I think it's a good point that most of the tools for getting non-trivial structures into atomate and getting results out and doing things with...