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 diagonalsEnabled 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