Better determination of which calc in Vasp MaterialsDoc

[shyamd]

We're still at a conundrum as to how to determine the best task for the energy in a materials doc

Right now in #203, this was reverted back to the old logic:

• Prefer statics over structure optimizations
• Prefer spin-polarized
• Prefer aspherical corrections

The first part is the biggest issue. How hard of a requirement should this be? Should we do more careful structure matching first to make sure the statics reflect energy minima? What if we have a lone static that doesn't match to a structure opt?

[mkhorton]

Just to be on the same page, I assume we're talking specifically about this block:

            return (
                -1 * quality_scores.get(task_run_type.value, 0),
                -1 * task_quality_scores.get(task.task_type.value, 0),
                -1 * task.input.parameters.get("ISPIN", 1),
                -1 * task.input.parameters.get("LASPH", False),
                task.output.energy_per_atom,
            )

My read is that, specifically, as written this will prefer all statics first and foremost, regardless of what those other parameters are. And that this also does not take into account k-point density, cell stress, maximum forces, or cut-off energy (which I guess we're implicitly assuming to be constant).

[shyamd]

Yup. I don't think this is nuanced enough.