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v0.11.0.rst

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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