v0.12.2

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)