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.