nqf-lint is a pre-flight linter that catches common errors in quantum chemistry input setups before expensive SCF calculations begin. It detects impossible electron counts, spin states, unit conversion mistakes, bare atoms, and non-reproducible conformers. Built with a Rust core and Python API, it is available as a CLI tool and library for computational chemistry workflows.
In the Other dev tools space, nqf-lint takes a focused approach. It focuses on running invalid quantum chemistry calculations that waste hours of compute time due to silent errors in input files. nqf-lint is an open-source project aimed at computational chemists. The project is open source (MIT). nqf-lint is available on the command line.
nqf-lint first shipped in 2026. The project is developed in the open on GitHub with 7 commits in the last 90 days. Among its 3 catalogued features are Quantum Chemistry Validation, Unit Error Detection, and Conformer Validation.
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