0.14.3

Released 7 of November 2023.

Contributors

A total of 2 people contributed to this release. People with a “+” by their names contributed a patch for the first time.

  • Nick Papior

  • Pol Febrer

Pull requests merged

A total of 11 pull requests were merged for this release.

  • #627: Update DEPLOY.md with pyodide instructions

  • #628: maint: allow stopping traversal of node trees

  • #629: Lattice is now owning the boundary conditions

  • #630: Included missing notebook in the viz docs

  • #631: Added Info attributes to ascii class files

  • #634: fixed #633 due to weird combination of boundary lookups

  • #635: added an as_supercell which returns geometry in supercell

  • #636: Honeycomb flakes

  • #637: Optionally avoid custom node errors.

  • #639: Black linting

  • #642: Deprecated xarray argument

[0.14.3] - 2023-11-07

Added

  • Creation of honeycomb flakes (sisl.geom.honeycomb_flake, sisl.geom.graphene_flake). #636

  • added Geometry.as_supercell to create the supercell structure, thanks to @pfebrer for the suggestion

  • added Lattice.to and Lattice.new to function the same as Geometry, added Lattice.to[“Cuboid”]

  • added Atom.to, currently only to.Sphere()

  • enabled Geometry.to|new.Sile(…)

  • added logging in some modules, to be added in more stuff to allow easier debugging.

  • marked all toSphere|toEllipsoid|… as deprecated

  • a simple extensionable method to add Sile.info. by exposing attributes through an object on each class. The _info_attributes_ contains a list of attributes that can be discovered while reading ascii files see #509

Fixed

  • fixed cases where Geometry.close would not catch all neighbours, #633

Changed

  • sisl now enforces the black style

  • Lattice now holds the boundary conditions (not Grid), see #626

  • Some siles exposed certain properties containing basic information about the content, say number of atoms/orbitals etc. These will be moved to sile.info. instead to reduce the number of methods exposed on each sile.