radpair

radpair is a Python package for the analytic simulation of continuous-wave electron paramagnetic resonance (cw-EPR) spectra of singlet-born spin-correlated radical pairs. It solves the spin Hamiltonian analytically using a pseudo-secular approximation for the hyperfine couplings, enabling fast spectral computation without numerical diagonalisation.

The package supports radical pairs with up to five anisotropic nuclei groups, zero-field splitting, exchange interaction, and anisotropic g-tensors. Both single-core and multi-core execution modes are available.

Contents

Contents:

• Introduction
  • Capabilities
  • Module Overview
• Installation
  • Requirements
  • Installation Commands
• Examples
  • Common setup
  • Example 1: Bare radical pair (S1)
  • Example 2: Single donor nucleus, isotropic (S2)
  • Example 3: Two anisotropic nuclei, mixed donor/acceptor (S3)
  • Example 4: Donor/acceptor swap (S3 vs S4)
  • Example 5: Three nuclei with methyl group (S5)
  • Example 6: Four nuclei with ³⁵Cl (S6)
  • Example 7: Five nuclei, maximum complexity (S7)
  • Multi-core simulation
  • Available example scripts
• API Reference
• Development
  • Development Setup
  • Running Tests
  • Code Formatting and Linting
  • Build the Documentation
  • Build the Package
  • Continuous Integration
  • Release
• Contributing
  • Project Structure
  • Development Setup
  • Branches
  • Pull Requests
  • Code Style
  • Documentation
• License