DELFIN v1.1.0

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)

DELFIN 1.0.2

DELFIN v1.0.2 — First Official Release

DELFIN: Automated prediction of preferred spin states and associated redox potentials

We are excited to announce the first official release of DELFIN, a workflow tool for automated quantum-chemistry calculations using ORCA, xTB, and CREST.

WHAT IS DELFIN?

• Automates identification of preferred electron configurations (including spin states)
• Tracks orbital-occupation changes during redox processes
• Computes redox potentials
• For closed-shell species: computes E00 energies and excited-state redox potentials

KEY FEATURES

• Automated ORCA 6.1.0 workflow with intelligent job scheduling
• OCCUPIER method for systematic spin-state exploration
• Parallel processing with dynamic core allocation
• Multiple modes: OCCUPIER, classic, manual
• Integrated xTB/CREST for conformational sampling
• Redox-potential calculations (oxidation/reduction steps)
• Cluster-ready (SLURM / PBS / LSF)
• Clean CLI with helpful utilities

INSTALLATION
From PyPI (recommended):
pip install delfin-complat

From source:
git clone https://github.com/ComPlat/DELFIN.git
cd DELFIN
pip install -e .

REQUIREMENTS

• ORCA 6.1.0 (free for academic use): https://orcaforum.kofo.mpg.de/app.php/portal
• Python 3.10+
• Optional: CREST 3.0.2, xTB

QUICK START

1. Create a working directory
2. Generate config: delfin --define
3. Add your molecular geometry to input.txt
4. Run: delfin

WHAT'S NEW IN v1.0.2

• First stable release with comprehensive documentation
• Robust parallel job scheduling and core management
• Enhanced cluster integration and resource detection
• Improved error handling and input validation
• Complete PyPI package distribution

SCIENTIFIC APPLICATIONS

• Transition-metal complexes and redox properties
• Spin-state crossovers and electronic configurations
• High-throughput screening of molecular catalysts
• Systematic exploration of chemical space

DOCUMENTATION & EXAMPLES

• Comprehensive README with setup instructions
• Example calculations in examples/
• Cluster submission scripts for major schedulers
• API overview for programmatic use

ACKNOWLEDGMENTS

• ORCA — DFT/post-HF calculations (Max Planck Institute)
• xTB — Semi-empirical methods (Grimme group)
• CREST — Conformational sampling (CREST-lab)

CITATION
If you use DELFIN in your research, please cite:
Hartmann, M. et al. (2025). DELFIN: Automated prediction of preferred spin states and associated redox potentials. (Paper in preparation)

ISSUES & SUPPORT
Open an issue: https://github.com/ComPlat/DELFIN/issues

License: LGPL-3.0-or-later
Developed by: M. Hartmann, ComPlat @ Karlsruhe Institute of Technology (KIT)