Add plot module with isotherm, mixture, and selectivity plotting#2
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Add plot module with isotherm, mixture, and selectivity plotting#2
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Add a new matkit.plot module for visualizing simulation results: - parsers.py: auto-detect JSON format (single-component pressure isotherms vs mixture RH isotherms), auto-discover adsorbate names from data keys, normalize string/float values, handle NaN/Inf - isotherm.py: plot_single_isotherm, plot_mixture_isotherm, plot_selectivity, and unified plot_isotherm with auto-detection - Support multi-file overlay for comparing MOFs or temperatures, with auto-generated temperature labels (e.g. '273 K') - --data-dir option to load all JSON files from a directory - Pretty LaTeX labels for common adsorbates (CO2, N2, H2O, etc.) - CLI: matkit plot isotherm / matkit plot selectivity with options for DPI, figsize, log scale, error bars, fonts, custom labels - matplotlib is an optional dependency: pip install matkit[plot] - 72 new tests covering parsers, plotting, and CLI commands
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Summary
matkit.plotmodule for visualizing gRASPA/RASPA simulation results with publication-quality plots0.1bar_298K) and mixture RH isotherms (50_RH), with automatic format detectionNew Features
Plot Module (
src/matkit/plot/)parsers.py: JSON format auto-detection, adsorbate/selectivity key discovery, value normalization (handles string/float/NaN/Inf),collect_data_files()for directory-based loadingisotherm.py:plot_single_isotherm(),plot_mixture_isotherm(),plot_selectivity(), and unifiedplot_isotherm()with auto-dispatchCLI Commands
Key Options
--data(multiple) /--data-dir: load files individually or scan a directory--adsorbate: filter which species to plot in mixture data--label: custom legend labels per file--log-x/--log-y: logarithmic axis scales--no-errorbars: omit error bars--figsize,--dpi,--fontsize-*: full control over figure appearanceDependencies
matplotlib>=3.5added as optional dependency under[plot]extra (pip install matkit[plot])Tests
--data-dir)