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 neededSparseGeometry.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)