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Published November 7, 2023 | Version v0.14.3
Software Open

sisl

Description

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.<attr> 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.<attr> instead to reduce the number of methods exposed on each sile.

Other

If you use the sisl software, please cite it using this metadata.

Files

zerothi/sisl-v0.14.3.zip

Files (3.3 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/zerothi/sisl/tree/v0.14.3 (URL)