New Release: Localization, Features, and Enhancements

We are pleased to announce the latest update, which introduces localization, new features, and several improvements.

Key Highlights

• Localization: Support added for English, Turkish, German, French, Russian, Chinese, Korean, and Japanese.
• Warning Messages: Fixed several misleading warning messages.
• Latest ASE/GPAW: This version can work only with the latest ASE > 3.23.0 and GPAW > 24.6.0.

Detailed Release Notes

• Localization and Interface:

  • Simple language localization for DOS and Band graphics.
  • Localization keyword is added to all examples.

• Functional Updates:

  • Cell Filter: Replaced ExpCellFilter with ASE’s FrechetCellFilter (requires ASE > 3.23.0 and GPAW > 24.6.0).
  • LCAO Calculations: Added nbands value.
  • Magnetic Moments: Added Magmom_single_atom keyword.
  • Graphene Example: Introduced a new example, Graphene-charged.
  • Total Charge: Added Total_charge variable to gpawsolve.py, gg.py, and examples.
  • Elastic Calculations: Trajectory now saved separately.
  • Hydrostatic Pressure: Added Hydrostatic_pressure keyword.
  • Hybrid Calculations: Fix implemented; now works for GPAW versions >= 23.10.0.
  • Spin-Dependent Charge Densities: Calculate and export to CUBE files for both all-electron and pseudo densities.
  • Example Update: Cr₂O₃ example updated for new spin-dependent charge density calculations.

• Deprecations:

  • Argument Removal: Deprecated -r (restart) argument removed.

• Future Enhancements:

  • Projected Band Structure: Foundation laid for future projected band structure calculations (not yet activated).

• Documentation and Examples:

  • Added more information on executing input files to the example files.

We appreciate your feedback and contributions through issues and pull requests. Thank you for helping us enhance gpaw-tools.