grad

Draft scratch content…

Gradient objects are a thing that have to be properly done in order for various of the automation functiony applications of the opan to work right, since different softwares make their things in different ways, but the core automating thingy has to not care what software made the data but the data has to be presented uniformly. Most console interactions with opan won’t care about this much, but it’s worth noting here the things that can be expected from ALL thingies, even though many other thingies will likely be available for any given other various software.

Firstly, the instance members specified as having to be there by SuperOpanGrad:

  • gradient – 1-D np.array of np.float – Gradient data in \(\left(\mathrm{E_h\over B}\right)\) units
  • geom – 1-D np.array of np.float – Geometry data in \(\mathrm B\) units
  • atom_syms – list of str – Atomic symbols in ALL CAPS

There will need to be a private _load method, but that shouldn’t ever be useful or usable, interactively.

Other than that, the below subpages describe the software-specific data available in the specific subclass objects of SuperOpanGrad.

Implemented Subclasses