Skip to content

v0.7.0

Choose a tag to compare

View all tags
@github-actions github-actions released this 28 Aug 17:27
· 13 commits to main since this release
v0.7.0
e1846f1

v0.7.0 (2026-08-28)

This release is published under the MIT License.

Features

  • Add support for multiple geometry optimization methods (steepest descent, conjugate gradient, FIRE) and refactor optimization logic (006d7e1)

  • Introduced OptimizationMethod enum in DftbInput for method selection.

  • Added tests for new optimization methods.

  • Refactored optimization record-handling and chart-saving logic.

  • Updated schema dependencies for backward compatibility with legacy optimization flags.

  • Simplify optimization logic, add optimization flag, and update default method in DftbInput (e1846f1)

  • Removed NONE from OptimizationMethod enum.

  • Added optimization boolean field to indicate geometry optimization.

  • Updated default optimization method to steepest_descendent.

  • Refactored schema and UI dependencies to streamline configuration.

  • Updated Dockerfile with symbolic links for legacy Simstack compatibility.

  • Adjusted Python version requirement in uv.lock and updated Simstack dependency.

Detailed Changes: v0.6.0...v0.7.0

Assets 2
Loading