Incorporating warrenapp directly into Simmate

[SWeav02]

@jacksund
@scott-materials and I have been discussing incorporating the warrenapp directly into Simmate. The goal would mostly be to make it slightly easier for new users to access the BadELF code. Before we did that, I would want to make sure that I'm following some of the best practices for prepping and testing the code. So far I haven't incorporated any tests such as those in apps/vasp/workflows/test folder, and I don't feel like I know the correct way to go about making these. Would you be able to call sometime in the next week to discuss both incorporating the warrenapp and best practices in prepping code?

[jacksund]

writing unit tests for these kinds of workflows is pretty difficult because they have to work even when bader/vasp isn't installed. That's why you see things like "mock" in my workflow tests. The short-cut and brute force version is to just test them in this file, which I run on my laptop (w. bader & vasp installed) before each release, and it takes upwards of 24hrs.

I'll reach out over text to find a time and help you plan 😄