Released 17 of February 2021.
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
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