******
0.12.2
******

Released 2 of May 2022.


Contributors
============

A total of 3 people contributed to this release.  People with a "+" by their
names contributed a patch for the first time.

* Nick Papior
* Pol Febrer
* Thomas Frederiksen

Pull requests merged
====================

A total of 4 pull requests were merged for this release.

* #444: Function to translate atoms in geometry into the unit cell
* #445: Suggestions to docs
* #447: Minor things
* #451: enh: enabled PBC center of mass calculations

Added
^^^^^^
* enabled parsing geometry.in files from FHIaims
* added `batched_indices` for memory-reduced location of array values
* enabled manifold extractions `sisl.physics.yield_manifolds`
* enabled center of mass for periodic systems (chooses *best* COM)
* enabled returning the overlap matrix from `berry_phase`
* added `rocksalt` @tfrederiksen
* slab geometry creations, `fcc_slab`, `bcc_slab` and `rocksalt_slab` @tfrederiksen
* added `Geometry.translate2uc` to shift everything into the unit-cell @tfrederiksen
* added `Geometry.unrepeat` to reverse `repeat` calls (and to `sgeom`)
* added `SparseGeometry.unrepeat` to reverse `repeat` calls

Fixed
^^^^^^
* enabled reading HSX file version 1, #432
* major performance boost for reading GULP FC files
* cleaned mixing methods and decoupled the History and Mixers
* incorrect handling of `atoms` argument in `Geometry.center` calls

Changed
^^^^^^^^
* State*.outer corrected to the same interface as State*.inner
* all `sisl.geom` geometries are now calling `optimize_nsc` if needed
* `SparseGeometry.cut` -> `SparseGeometry.untile`
  * much faster
  * many more checks to warn about wrong usage
  * `cut` is now deprecated (removed in 0.13)
  * changed the --cut flag in `sgeom` to `--untile`, deprecated flag
* enabled in/out arguments to tbt siles (easier to remember meaning)