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)