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DELFIN v1.1.0

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@hmaximilian hmaximilian released this 03 Mar 13:19
· 980 commits to main since this release
v1.1.0
a21550e

This release delivers a major update for interactive usage (Dashboard/GUI), more robust SMILES handling for coordination chemistry, and improved GUPPY sampling
workflows.

Highlights

Dashboard / GUI

  • Expanded Dashboard documentation, including Voila usage.
  • Improved GUI workflows across Submit/Calculations/Archive.
  • Clear SMILES actions in the Dashboard:
    • CONVERT SMILES
    • QUICK CONVERT SMILES
    • CONVERT SMILES + UFF

SMILES & Isomer Enumeration

  • Improved isomer/conformer generation for metal complexes.
  • Workflow-specific diversity behavior:
    • Dashboard and GUPPY now preserve broader labeled isomer variants
    • less aggressive label collapsing in these interactive/sampling paths

GUPPY

  • Added quick-conversion structure as an additional start geometry.
  • Added topology validation after XTB optimization.
  • Improved structural diversity for more robust sampling runs.

Recalc / Stability / HPC

  • Smart recalc improvements and more reliable skip behavior.
  • Better robustness in file propagation/copy-back/cleanup paths.
  • Reduced I/O overhead for HPC environments.

Documentation & Metadata

  • README substantially updated (GUI/Voila, companion CLIs, SMILES/GUPPY details).
  • Changelog updated.
  • Project metadata bumped to 1.1.0.
  • Methodology docs updated and aligned with ORCA 6.1.1.

Compatibility

  • Python 3.10 / 3.11
  • ORCA 6.1.1 (recommended)
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