v0.2.2

This release completes the initial purpose of flos.

I.e. one is able to relax cell parameters, atoms etc. using several optimization routines.

Bugs fixed in this release:

• Reciprocal cell calculation in Lattice has been fixed
• Transpose function for Array is fixed. Now only works up to 3D arrays.

v0.1

Initial release of the sfl library.

This has been tested on a few simple systems in SIESTA and the relaxation algorithm seems to much improve the convergence speed.

You are highly recommended to use the L-BFGS relaxation routines instead of the CG method in SIESTA.

There are 3 examples in the release which contain a cell-relaxation, geometry-relaxation and both (simultaneously).