Released 6 of November 2024.

Contributors

A total of 3 people contributed to this release. People with a “+” by their names contributed a patch for the first time.

  • Arnold Kole +

  • Nick Papior

  • Pol Febrer

Pull requests merged

A total of 17 pull requests were merged for this release.

  • #691: Parsing of Mulliken charges from SIESTA stdout

  • #830: Bump pypa/gh-action-pypi-publish from 1.10.1 to 1.10.2

  • #833: Fixed spin polarized fatbands

  • #834: Bump JamesIves/github-pages-deploy-action from 4.6.4 to 4.6.8

  • #836: Fix orbital values when an orbital is completely outside of the…

  • #837: Bump pypa/gh-action-pypi-publish from 1.10.2 to 1.10.3

  • #843: Fix sparse grid tests

  • #844: Fix failing test for minimal dependencies

  • #845: Accessors and grouping documentation entries

  • #846: fixed bug reading geometry from ncSileSiesta

  • #848: Allow for any type of integer when requesting neighbor items

  • #849: Improve plotables documentation

  • #850: trying to fix the within_inf problem

  • #851: major restructure of the documentation

  • #855: Bump pypa/gh-action-pypi-publish from 1.10.3 to 1.11.0

  • #857: fixed 5.2 reading of charges

  • #859: Use cutoff from basis files (xml, nc)

Added

  • added timesSileSiesta which can read siesta TIMES output

  • Parsing of total Mulliken charges in stdoutSileSiesta, #691

Fixed

  • reading charges from Siesta 5.2 output files, #856

  • a read problem for very big simulations (related to orbindxSileSiesta)

  • bug-fix for tbtSileTBtrans.Eindex handling of integers, #829 This is a regression fix, integers will now be handled differently than prior releases. A warning is raised to inform users.

  • fixed warning raised when reading electronic structure without Ef, #826

  • fixed precision writing of energies in GF files (siesta), #827

  • fixed reading HSetupOnly HSX files from Siesta, #828

  • fixed reading stresses and forces from stdoutSileSiesta Note that generally the forces/stresses in the Final section of the output will not be returned. Only if there are no other forces/stresses in the output file.

Changed

  • tbtSileTBtrans.Eindex changed, see #829 for details.