NebCalculation: Add intermediate image structures

[ionuorah]

Intermediate structures that might be need to guide the NEB path are enabled and added as trajectory data.

[rikigigi]

I had in my plans to implement this too 🙂

Only a question: why do we have to provide also
first_structure and last_structure as input when intermediate_structures trajectory is provided? In this way I have to split my input trajectory in three nodes (suppose for example that I'm modifying one that was calculated by this plugin).

I would allow the user to use or first_structure and last_structure, or intermediate structure, not both, and maybe deprecate the old input and in a next major release delete it

What do you think? Did you have other specific usecases?

Thank you

[ionuorah]

I had in my plans to implement this too 🙂

Only a question: why do we have to provide also first_structure and last_structure as input when intermediate_structures trajectory is provided? In this way I have to split my input trajectory in three nodes (suppose for example that I'm modifying one that was calculated by this plugin).

I would allow the user to use or first_structure and last_structure, or intermediate structure, not both, and maybe deprecate the old input and in a next major release delete it

What do you think? Did you have other specific usecases?

Thank you

I have no particular usecase, I only want to be able to include the intermediate structures. Maybe it is better to allow the user to provide either first/last structures or a trajectory data of all (first, intermediate(s) , last) structures.