ionitest

Ionitest is an open-source testing framework designed to support the verification of simulations and models that involve ionic species and electrochemical processes. It provides a framework for writing, organizing, and executing unit and integration tests for software used in computational chemistry, battery modeling, ion transport, and related fields. The project emphasizes reproducibility, cross-platform compatibility, and minimal external dependencies. It supports test discovery, fixtures to configure common ionic environments, parameterized tests for different concentrations, temperatures, and pH levels, and assertion helpers tailored to physical quantities such as concentration, potential, current, and diffusion coefficients. Ionitest can integrate with popular continuous integration pipelines and works with multiple language bindings, notably Python and C++, allowing scientists to embed tests in their modeling code.

Historically, ionitest emerged from a community-driven effort among researchers and software engineers seeking to standardize testing practices in computational workflows involving ions. Since its initial release, it has evolved through community contributions, with features added for handling units via a units library, test data versioning, and hooks for simulation re-runs with controlled seeding. The project is distributed under an open-source license and maintains documentation and example test suites to help users adopt best practices in validating ionic models.

See also: unit testing, computational chemistry, electrochemistry, ion transport, software testing frameworks.