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v0.9.0

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@github-actions github-actions released this 22 Sep 09:46
· 7 commits to main since this release
v0.9.0
1d9aa0f

v0.9.0 (2026-09-22)

This release is published under the MIT License.

Features

  • Add dftb_excited_states node for TD-DFTB excited-state calculations with energy and gradient outputs (1d9aa0f)

  • Implements Casida TD-DFTB using the dftbplus-python API.

  • Generates detailed energy and gradient outputs for selected excited states.

  • Integrates with Simstack framework and supports molecular input validation.

  • Handles calculation failures with optional tolerance for robustness.

Detailed Changes: v0.8.0...v0.9.0

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