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 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