pyglotaran validation data for paramGUI

This is a pyglotaran-validation-data repository, which holds data and/or code to generate validation data and the results to check against, for cross-validation with pyglotaran.

Current scope

• simData01: notebook analysis for kinetic, spectral, and spectrotemporal models
• simData02: notebook analysis for kinetic, spectral, and spectrotemporal models
• simData03: notebook analysis for kinetic, spectral, and spectrotemporal models
• simData04: notebook analysis for kinetic, spectral, and spectrotemporal models
• simData05: notebook analysis for kinetic, spectral, and spectrotemporal models
• R scripts under paramGUI/ are archival inputs only and are not executed by the Python workflow

Python workflow

The Python workflow is managed with uv.

Bootstrap

uv sync

Run a single notebook from the CLI

uv run scripts/run_notebooks.py simdata01
uv run scripts/run_notebooks.py simdata02
uv run scripts/run_notebooks.py simdata03
uv run scripts/run_notebooks.py simdata04
uv run scripts/run_notebooks.py simdata05

Run all notebooks

uv run scripts/run_notebooks.py run-all