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 14 pull requests were merged for this release.

• #691: Parsing of Mulliken charges from SIESTA stdout
• #833: Fixed spin polarized fatbands
• #836: Fix orbital values when an orbital is completely outside of the unit cell
• #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
• #857: fixed 5.2 reading of charges
• #859: Use cutoff from basis files (xml, nc)
• #860: New wheels

Maintenance pull requests merged

A total of 4 pull requests were merged for this release.

• #830: Bump pypa/gh-action-pypi-publish from 1.10.1 to 1.10.2
• #834: Bump JamesIves/github-pages-deploy-action from 4.6.4 to 4.6.8
• #837: Bump pypa/gh-action-pypi-publish from 1.10.2 to 1.10.3
• #855: Bump pypa/gh-action-pypi-publish from 1.10.3 to 1.11.0

Changelog

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.