Thermobar

Latest version: v1.0.59

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1.0.30

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Issue with Amp-Liq melt mathcing, particularly if non unique values for liqiud names. Fixed so dont end up with a duplicate column name that errors out.

1.0.28

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Saved pkl files for Jorgenson and Petrelli were failing with Sklearn 1.3. retrained models using this version + released new version on github for Thermobar_onnx.
Sklearn also changed 'mse' to now be called 'squared_error'
For Cpx_all functions, as doesnt do voting anyway, swapped to onnx versions, so at least those work when people have wrong versions.

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1.0.27

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Fixed bug with Jorgenson - was doing normalizatoin using the Sample_ID_Liq_num column for MonteCarlo simulations, resulted in liquid getting less and less data as you go to higher iterations. Added if statement
to drop column before normalization stage.

1.0.25

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Added CHOMPI from Blundy (2022)
function calculate_CHOMPI

1.0.20

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Cpx matching function thros error if one column all Nans, have done a check if column there first. Thanks Divya!

1.0.19

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Raises warning if people enter non equal length dataframes into functions which dont melt match. Add melt match for plag-fspar (Thanks Jordan!)

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