Released 18 of January 2023.
A total of 5 people contributed to this release. People with a "+" by their names contributed a patch for the first time.
- A.H. Kole
- Nick Papior
- Nils Wittemeier +
- Pol Febrer
- Thomas Frederiksen
A total of 18 pull requests were merged for this release.
- #487: Fix issue 486 - in correct sign of the y component of the spin...
- #489: bug: fixed #488 with the cell order
- #494: enh: enabling reading of file-handles and StringIO
- #498: 495 deprecation
- #499: Easy construction of hydrogenic orbitals
- #500: Reading output from ORCA
- #503: Plotly is incompatible with ipywidgets 8.x
- #504: Allow reading forces from transiesta in output file
- #508: New keywords in step_to()
- #510: Add CodeQL workflow for GitHub code scanning
- #511: Possible bug: within_inf with periodic=False returns sc atoms...
- #514: Surface slab geometries: clarify vacuum=None as a possibility...
- #515: doc: fixed indices in sums
- #516: mnt: changed index ordering of spin-charge quantities
- #519: Fix reading of basis
- #520: ORCA API
- #521: Minor fixes for IO-API
- #526: bug: reading the EDM from fdf did not read geometry automatically
- Geometry.apply apply functions to slices of data depending on the geometry
- enabled Gaussian and Slater type orbitals, #463 Please give feedback!
- deltancSileTBtrans.merge allowing easy merging of several delta siles, #513
- implemented reading of output files from ORCA, #500
- HydrogenicOrbital is added for simple handling of 1-valence electron orbitals, #499
- Bohr radius to constants
- enabled ASCII siles to read from file-handles and buffers, #484
- enabled unit specification for lengths in cube-files
- added kwargs passed to eigenstate functions in berry_phase and conductivity
- ensured that non-orthogonal transform will copy over overlap matrix in case the matrix is only touching the non-overlap elements
- enabled dictionary entries for the Atoms initialization in place of atoms argument. Both in the list-like entry, or as the only argument.
- rare compiler bug, #512
- within_inf with periodic arguments, #511
- reading TranSiesta data from outSileSiesta
- regression from 80f27b05, reading version 0 HSX content, #492
- delta-files (netCDF) would always have diagonal components, this has now been removed since it only needs the elements with values
- Siesta sparse matrices could in some cases set wrong diagonal components
- too large energies in Siesta files could result in crash, #482
- orbital quantum numbers from HSX file was wrong in v1, #462
- corrected sign for spin-Y direction, PDOS, spin_moment, #486
- RealSpaceSI for right semi-infinite directions, #475
- tbtrans files now have a separate entry in the documentation
- removed all deprecated routines, #495
- oplist now can do in-place operations on generators
- significant performance improvement for COOP calculations, thanks to Susanne Leitherer for discovering the issue
- changed argument order of ElectronState.COP
- index ordering of spin and coordinate quantities are now changed to have these as the first indices. This ensures consistency across return types and allows easier handling. Note that non-polarized PDOS calculations now has an extra dimension for coherence with non-colinear spin. (see #501)
- ensured all units are now CODATA-2018 values
- cell_length changed to cell2length with new axes argument
- enabled orbitals up to the h-shell, #491
- swapped order of honeycomb (graphene derivatives) lattice vectors, to ensure the vectors are following right-hand-rule, #488
- changed DIIS solver to assume the matrix is symmetric (it is)
- tbtncSileTBtrans and its derivates has changed, drastically. This will accommodate changes related to #477 and #478. Now *_transmission refers to energy resolved transmissions and *_current reflects bias-window integrated quantities. The defaults and argument order has changed drastically, so users should adapt their scripts depending on sisl version. A check can be made, if sisl.__version_tuple__[:3] >= (0, 13, 0):
- To streamline argument order the *_ACO[OH]P routines have changed elec and E argument order. This makes them compatible with orbital_transmission etc.