Released 2 of May 2022.
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
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
- 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
- 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
- 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)