zerothi/sisl: v0.13.0

• Main Authors: Nick Papior, Pol Febrer, Thomas Frederiksen, Nils Wittemeier, Arnold Kole
• Format: Other/Unknown Material
• Language: English
• Published: Zenodo 2023
• Subjects: Orca
• Online Access: https://doi.org/10.5281/zenodo.7567793

Released 18 of January 2023. Contributors ============ 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 Pull requests merged ==================== 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 ### Added - `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 ...