Add one preliminary step for NEB

[giovannipizzi]

@mikibonacci and Ifeanyi and working on supporting NEB calculations as well. They as quite similar, except that one would need to pick (at least) 2 structures instead of 1, and possibly 1/2 more parameters (number of images) , and which atoms to fix (but this is more general and one should support it already now, also just for relax)

Some things could be supported just with plug-ins (e.g showing the final energy profile, the final structures that the neb finds, etc) and some slightly more complex workflow behind the scenes, but I think it's a bit strange to pick one structure normally, and the second one in a different tab as a plug-in.

Would it make sense to have a very first step that asks if we want to do NEB or single-image calculations? In the second case, we continue with the current steps. In the first case (NEB), the following step (structure selection) will habe 2 selection widgets, and possibly the few remaining parameters such as number of NEB images. And validation that the number of atoms and atomic species are the same etc.

The disadvantage I see is that for most people there is one more step that 99% of the cases is always the same, but one could pick as a default the non-NEB option, so it's just a click.

The advantage is avoiding that, to support NEB, we start copy pasting the whole QE app just to do a NEB app with minor modifications.

Ideas welcome @cpignedoli @superstar54 @edan-bainglass @AndresOrtegaGuerrero

[edan-bainglass]

What you're describing as a preliminary step (neb yes/no) could be handled in step 1. We could introduce a control that asks this question, and on click, generates a second structure selector (in perhaps a separate tab, depending on the level of required features - TBD). 99% of users can just ignore the button, so 👍

In implementing it, we can make sure to avoid code/widget duplication as much as possible. However, as prelim work, I suggest we first give the structure manager widget the MVC treatment. This will simplify further development (and was already on the agenda).

[cpignedoli]

I am not familiar with QE NEB however, from my experience with CP2K NEB, as already stated above we will need an ad-hoc structure manager that facilitates providing as input different structures (for complex NEB I usually provide as input an ad-hoc generated series of images since a linear interpolation between an initial and a final structure would not work). We would also need an appropriate section for resources. Personally I see the NEB as something different compared to properties computed for geometry. I can imagine to compute geo opt and bands for some geometries and this is the QE app then I can imagine to compute a reaction starting from some geometries and this is something else but yes, there is no need for such a distinction.

[superstar54]

One solution is to provide the NEB calculation as a plugin. A plugin can also have its tab in Step 1. In the NEB structure selection tab, we can allow users to select/upload multiple structures, and even edit the images (if linear interpolation does not work).

NEB calculation also needs its setting parameters and code resources, which also fit into a plugin.