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simpnmr is a Python package for the analysis of solution NMR data of
paramagnetic metal complexes using computational chemistry methods.
The package provides reproducible, workflow-driven tools for:
predicting one-dimensional paramagnetic NMR (pNMR) spectra
fitting magnetic susceptibility tensors to experimental pNMR data
analysing hyperfine and susceptibility tensors obtained from electronic structure calculations
Workflows are controlled via explicit YAML configuration files, which define all input data, model assumptions, and numerical parameters. This design makes calculations transparent, reproducible, and suitable for systematic studies.
Installation instructions, workflows, and practical guidance for running
prediction and fitting calculations with simpnmr.
Internal architecture, contribution guidelines, and maintenance notes for developers and advanced users.