Pyiroglass

Latest version: v0.6.4

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0.6.4

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Update output directory generation, correct density model implementation. Updated `ReadtheDocs <https://pyiroglass.readthedocs.io/en/latest/>`_ to account for these new functions and warnings. Rename ``composition`` parameters as ``chemistry`` for consistency.

0.6.3

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Return ``UserWarning`` for compositions outside of the calibration ranges for the epsilon (molar absorptivities) in function :func:`pig.calculate_concentrations` and :func:`pig.calculate_epsilon`, ``UserWarning`` for when data do not span the full wavenumber range of 1000-5500 cm\ :sup:`-1` whilst using class :class:`pig.SampleDataLoader`. Thanks to Dr. Shuo Ding and Emilia Pelegano-Titmuss for identifying common errors during test usage, which contributed to these improvements.

0.6.2

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Return ``ValueError`` for mismatched samples in peak height and composition DataFrames in function :func:`pig.calculate_concentrations`, ``UserWarning`` for missing data columns in composition DataFrame in class :class:`pig.SampleDataLoader`. Thanks to Dr. Shuo Ding for identifying common errors during test usage, which contributed to these improvements.

0.6.1

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Update composition-dependent epsilon inversions to add :cite:t:`Shietal2024` values for :math:`\text{H}_2\text{O}_{t, 3550}` and :math:`\text{CO}_3^{2-}`, slight correction. Correct data export paths in :func:`pig.calculate_baselines` and :func:`pig.calculate_concentrations`. Update PC vector creation.

0.5.2

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Account for variability in ``export_path`` naming practice. Remove ``remove_baseline`` argument from thickness functions.

0.5.1

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Updating molar absorptivity inversions to add :cite:t:`Shietal2024` values for :math:`\text{H}_2\text{O}_{t, 3550}` and :math:`\text{CO}_3^{2-}`. Update data export paths to be more sensible within the functions :func:`pig.calculate_baselines` and :func:`pig.calculate_concentrations`. Add to the inversion.py functionality for calculating statistics.

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