Algorithms & Physics
====================

Scientific core: clustering, thermochemistry, and spectroscopy.

Clustering & PCA
----------------

.. automodule:: ensemble_analyzer.clustering
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.. automodule:: ensemble_analyzer._clustering.cluster_manager
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.. automodule:: ensemble_analyzer._clustering.cluster_config
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Thermochemistry (qRRHO)
-----------------------

.. automodule:: ensemble_analyzer.rrho
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Spectroscopy & Plotting
-----------------------

.. automodule:: ensemble_analyzer.graph
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.. automodule:: ensemble_analyzer._spectral.base
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.. automodule:: ensemble_analyzer._spectral.comp_vibronic
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.. automodule:: ensemble_analyzer._spectral.comp_electronic
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.. automodule:: ensemble_analyzer._spectral.experimental
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.. automodule:: ensemble_analyzer._spectral.compare
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.. automodule:: ensemble_analyzer._spectral.graph_default
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