Introduction

Overview

eprbase is a low-level Python framework for developing custom simulation routines for continuous-wave electron paramagnetic resonance (cwEPR).

It provides object-oriented building blocks for constructing and extending simulation workflows. The classes can be customized through inheritance, which allows users to adapt existing functionality or implement specialized simulation methods.

CPU and GPU implementations

All modules are available in both CPU and GPU variants. Their interfaces are designed to be compatible, allowing different parts of a simulation to run on the CPU or GPU as required.

The CPU implementation uses NumPy and SciPy. GPU acceleration is provided through the optional CuPy dependency.

Module overview

The following table provides an overview of the main modules:

Module	Description
`grid`	Provides classes and functionality for creating and handling simulation grids.
`hamiltonian`	Provides classes for constructing and handling Hamiltonian operators. The current implementation is limited to radical-pair systems.
`interpolation`	Provides functions for interpolating between magnetic field points or orientations.
`resonance_fields`	Provides functionality for calculating resonance fields.
`spectra`	Provides functionality for constructing spectra from the calculated resonance fields.

GPU modules

The GPU implementations are located in the eprbase.gpu package. They provide GPU-enabled counterparts to the CPU modules:

CPU module	GPU module
`eprbase.grid`	`eprbase.gpu.grid`
`eprbase.hamiltonian`	`eprbase.gpu.hamiltonian`
`eprbase.interpolation`	`eprbase.gpu.interpolation`
`eprbase.resonance_fields`	`eprbase.gpu.resonance_fields`
`eprbase.spectra`	`eprbase.gpu.spectra`

Extensibility

The framework is designed to be extended through object-oriented programming. Existing classes can be subclassed to add new functionality or change selected parts of an algorithm.