[Spglib-users] spglib 1.11.0 released

[Atsushi T. <atz...@gm...>]

Dear spglib users,

Spglib 1.11.0 has been released. I hope people become happy to use
spglib. Probably I didn't announce that I wrote a text of spglib
algorithm. https://arxiv.org/abs/1808.01590.

The feature to standardize (and idealize) crystal structure often
introduces user's confusion. To make it a bit more clear, I worked to
choose a bit more natural transformation_matrix than before among
possible ones by symmetry operations. In addition, a rigid rotation
introduced in the idealization step of the standardized crystal
structure is given. For these, I wrote some more documentation. By
these, users may be possible to how they work by touching values.

The rotation matrix is given in dataset as 'std_rotation_matrix'.
- https://atztogo.github.io/spglib/dataset.html#std-rotation-matrix
I think this is not so useful, but may be helpful to understand the
difference between change of basis and rotation. Some definitions and
my ideas are written be as follows:
- https://atztogo.github.io/spglib/definition.html#rotation-introduced-by-idealization
- https://atztogo.github.io/spglib/definition.html#computing-rigid-rotation-introduced-by-idealization

'mapping_to_primitive' resulted in user's confusion. So this will be
deprecated at version spglib-2.0.0.

Togo

-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...