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Removed scipy-weave dependency of find_optimal_supercell_shape

Paul Erhart requested to merge remove-scipy-weave-from-find-optimal-supercell-shape into master

Motivation

The previous version of find_optimal_supercell_shape relied on inline-C via scipy.weave for speed-up. As scipy.weave is deprecated this dependency had to be removed.

Summary of changes

This MR includes

  • removed find_optimal_supercell_shape function in ase/build/supercells.py
  • renamed find_optimal_supercell_shape_pure_python function to find_optimal_supercell_shape in ase/build/supercells.py
  • small bug fixes

Further comments

Speed

The pure Python implementation is not nearly as fast as the weave version but should be sufficient for most applications. If speed does become an issue one could maybe consider using Cython.

Behavior

The current version considers a transformation matrix of the cell metric from the left

h = P h_p,

where h is the supercell metric, h_p is the primitive cell metric, and P is the transformation matrix. It would be more sensible to transform from the right

h = h_p P

since :math:h_p is composed of row vectors. Honestly, I should have realized that form the start. I can introduce this change now but it would break backward compatibility.

Edited by Paul Erhart

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