0.11.0

Released 17 of February 2021.

Contributors

A total of 5 people contributed to this release. People with a “+” by their names contributed a patch for the first time.

  • Jonas Lundholm Bertelsen

  • Nick Papior

  • Pol Febrer

  • Sofia Sanz Wuhl

  • Thomas Frederiksen

Pull requests merged

A total of 12 pull requests were merged for this release.

  • #231: Transmitting pbc to ASE

  • #246: Method to calculate grid isosurfaces

  • #253: Geometry._sanitize_atoms did not accept generic categories

  • #254: f-string was not printing variable value due to missing f

  • #255: Make parent categories callable and avoid their instantiation

  • #258: Making coordinate categories more accessible

  • #263: Supporting the creation of Binder docker images

  • #267: bug: skewed isosurfaces were not properly calculated

  • #270: Fixed reading geometries in .AXSF-files

  • #277: maint: remove ending blank line when writing xyz-files

  • #298: All plotly tests passing now

  • #300: Make plotly docs work

  • Major addition: plotly backend for plotting and interaction with output. This is still a work in progress made by Pol Febrer. Many thanks to @pfebrer!

  • Added unzip argument to BZ.apply methods to unzip multiple return values, also added documentation to reflect this

  • Fixed reading data-arrays from Siesta-PDOS files

  • Enabled minimization method for basis information and pseudo generation

  • Enabled plotting grids using the command-line

  • Bug in how non-colinear matrices are dealt with, now fixed Thanks to Xe Hu for discovering this.

  • Allowed reading the geometry for supercell HSX files Atomic coordinates and nsc are determined from xij arrays

  • Basic implementation of Hermitian construct. It now ensures a correct Hermitian matrix for simple cases

  • Added more return from close/within, supercell offsets may be queried (ret_isc)

  • Added more transposing functionality for spin matrices

  • Fixed wfsxSileSiesta returning proper k-points if a geometry is passed (i.e. reduced k-points). Otherwise warns users

  • Huge performance increase for finalizing very large structures

  • Fixed writing %block in fdf files

  • Enabled reading Fermi level from VASP DOSCAR files

  • Cleaned siesta and VASP reading of completed jobs, #287

  • added Geometry.new allowing easy type-lookups to convert to Geometry e.g. Geometry.new(“RUN.fdf”) and Geometry.new(ase_atoms) automatically figures out which method to call and how to interpret the objects. added Geometry.to allowing easy type-lookups to convert to other objects #282

  • enabled calculating supercell matrices with phases, format=sc:<format> returns in supercell matrix form (no, no_s)

  • removed support for int and long as matrix types, only float/complex

  • Enabled sgrid to write tables of data

  • Merged spin_orbital_moment(deleted) and spin_moment with optional argument project

  • Enabled orbital resolved velocities

  • Added outSileSiesta.read_energy to read final energies in a property-dict (works both as a property (energy.fermi) and a dictionary (energy[“fermi”])

  • Ensured ghost atoms in Siesta are handled with separate class, AtomGhost, #249

  • Using si.RealspaceSI with unfold=(1,1,1) no longer results in nsc on

    the given surface hamiltonian being set to (1,1,1).

  • Added calculation of isosurfaces, #246

  • Added sisl.WideBandSE for self-energies with constant diagonals

  • Enabled more user control over categories, #242

  • Improved interpolation function for Grid’s, and also added filters

  • Bugfix for periodic directions for ASE conversion, #231

  • Fixed tuples for _sanitize_atoms, #233

  • Fixed reading correct unit from deltanc files, #234

  • Enabled berry-phase calculations for NC+SOC, #235

  • Added tiling to Grid, #238

  • Added Atoms.group_data which nicely splits an array holding orbital information into atomic contributions (a list since each sub-list may be unequal in length)

  • Many small bug-fixes and performance improvements