0.9.7

Released 26 of September 2019.

Contributors

A total of 4 people contributed to this release. People with a “+” by their names contributed a patch for the first time.

  • Jonas Lundholm Bertelsen

  • Nick Papior

  • Sofia Sanz Wuhl +

  • Thomas Frederiksen

Pull requests merged

A total of 3 pull requests were merged for this release.

  • #131: bugfix: inner product in berry phase

  • #135: Fixed typo in ‘onlysSileSiesta’: Led to NameError when loading…

  • #143: bug: ignore geometry constraints in POSCAR/CONTCAR

  • Bug-fix for reading geometries in outSiesta

  • Enabled reading the fermi level from the output, fixes #126

  • Enabled Siesta STM and STS output

  • Fixed an inheritance issue in axsfSile which meant it was unusable until now

  • Maintenance fix for looping sparse matrices. Now the default is to loop the sparse non-zero elements. If one wishes to loop all atoms/orbitals one should use iter_orbitals() NOTE: This may break some codes if they used loops on sparse matrices

  • Fixed reading VASP CAR files with constraints (thanks to T. Frederiksen)

  • Added overlap method to Geometry to find overlapping atoms between two geometries.

  • Added Siesta LDOS charge handling

  • Changed edges method to not exclude it-self by default. This is because it is not intuitive given the default exclude=None

    Note: this may break compatibility with other software/scripts.

  • Added mulliken charge calculations and orbital angular momentum for SO DM, fixes #136

  • Fixed reading overlap matrix in conjunction with DM from fdf-sile

  • Performance increase for the real-space self-energy calculations

  • Fixed transposing of the spin-box for NC and SO matrices

  • Enabled TRS handler for SO matrices, fixes #125

  • Enabled better b-casting assignments for sparse-matrices, fixes #134

  • Upgraded documentation to a layout that obeys numpydoc

  • Fixed reading ASE xyz outputs, thanksto JL. Bertelsen,

  • Fixed a typo in fdf reading onlyS, thanks to JL. Bertelsen, #135

  • Enabled reading arbitrary self-energy by requesting an energy and k-point from TSGF files.

  • Upgraded handling of TBT.*.nc files to conform with the >=Siesta-4.1-b5 releases where all files contain the same device + electrode meta-data.

  • Deprecated TBTGFSileTBtrans (use tbtgfSileTBtrans instead)

  • Forced align=False in inner such that users should take care of this

  • Added align_norm to swap states such that they more or less correspond to the same band (which should have a closer residual for on-site coefficients).

  • Removed norm2 and made norm equal to norm2 for states. This is the more natural thing, besides. Doing norm() ** 0.5 shouldn’t be too much of a problem.