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v0.11.0
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@zerothi zerothi released this 17 Feb 08:35
v0.11.0
9698ddc

  • 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:
    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

Contributors

A total of 5 people contributed to this release.

  • 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 <https://github.com/zerothi/sisl/pull/231>__: Transmitting pbc to ASE
  • #246 <https://github.com/zerothi/sisl/pull/246>__: Method to calculate grid isosurfaces
  • #253 <https://github.com/zerothi/sisl/pull/253>__: Geometry._sanitize_atoms did not accept generic categories
  • #254 <https://github.com/zerothi/sisl/pull/254>__: f-string was not printing variable value due to missing f
  • #255 <https://github.com/zerothi/sisl/pull/255>__: Make parent categories callable and avoid their instantiation
  • #258 <https://github.com/zerothi/sisl/pull/258>__: Making coordinate categories more accessible
  • #263 <https://github.com/zerothi/sisl/pull/263>__: Supporting the creation of Binder docker images
  • #267 <https://github.com/zerothi/sisl/pull/267>__: bug: skewed isosurfaces were not properly calculated
  • #270 <https://github.com/zerothi/sisl/pull/270>__: Fixed reading geometries in .AXSF-files
  • #277 <https://github.com/zerothi/sisl/pull/277>__: maint: remove ending blank line when writing xyz-files
  • #298 <https://github.com/zerothi/sisl/pull/298>__: All plotly tests passing now
  • #300 <https://github.com/zerothi/sisl/pull/300>__: Make plotly docs work
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