Skip to content

DELFIN 1.0.2

Choose a tag to compare

View all tags
@hmaximilian hmaximilian released this 26 Sep 11:29
· 1825 commits to main since this release
v1.0.2
866951f

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

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)

Assets 2
Loading