Pytzer

Latest version: v0.5.3

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0.4.1

* Added carbonic acid and boric acid equilibrium solving;
* Eliminated module **tables**;
* Updated functions and parameter libraries noting that `['Cl', 'CO3']` gets sorted to `['CO3', 'Cl']`;
* Fixed incorrect `alph1` values for all HMW 1:(>1) electrolytes;
* Added several new interaction parameter functions;
* Testing MIAMI parameter library against PM16's model:
* Adjusted numerical values to fix errors in some parameter functions:
* `bC_Ca_BOH4_SRM87`;
* `bC_K_OH_MP98`;
* `bC_Mg_BOH4_SRM87`;
* `bC_Na_Br_MP98`;
* `bC_Na_F_MP98`;
* `bC_Na_HSO4_MP98`;
* `bC_Sr_Cl_MP98`;
* `theta_K_Sr_MP98`;
* Added new MP98 functions until numerical conflicts can be resolved:
* `bC_K_CO3_MP98` should follow SRG87;
* `theta_H_K_MP98` and `theta_H_Na_MP98` should follow CMR93.

0.4.0

* Module **dissociation** added with functions to evaluate thermodynamic dissociation constants;
* Module **equilibrate** added with an equilibrium solver and associated functions;
* Added **blackbox_equilibrate** function to demonstrate equilibration procedure;
* Fixed indexing error in **matrix.assemble** for the *zeta* coefficient matrix;
* Module **jfuncs** renamed as **unsymmetrical**;
* As a general terminology change, the Pitzer model interaction *coefficients* are now instead referred to as *parameters*, for better consistency with the published literature. As a consequence:
* Module **coefficients** renamed as **parameters**;
* Module **cflibs** renamed as **libraries**;
* Class **CoefficientLibrary** renamed as **ParameterLibrary**, and its abbreviation **cflib** to **prmlib**;
* Parameter libraries can now be stored in separate script files.
* Added complete [HMW84](../references/HMW84) parameter library;
* Added all interaction coefficients to [MIAMI](../references/MP98) parameter library - but its calculation results have not yet been tested;
* Fixed multiplier error for `Cphi` values in `PM73_TableVI` in **tables** module;
* Added presumably missing `*1e-3` multiplier to `Cphi` values in all SRRJ87 binary interaction functions;
* Added meta-analysis functions in **meta** module.

0.3.1

* Module **props** renamed as **properties**;
* Module **coeffs** renamed as **coefficients**;
* Class **CoeffLib** renamed as **CoefficientLibrary**;
* Added docstrings to all functions in **coefficients** module;
* Added **matrix** module with alternative, matrix-based Pitzer model implementation;
* Added **none** function to **jfuncs** module to ignore unsymmetrical mixing;
* Fixed <i>A<sub>ϕ</sub></i> bug in **CoefficientLibrary** method `print_coeffs`;
* In preparation for equilibration calculations:
* Added `gettots` function to **io** module.

0.3.0

* Moved Debye-Hückel functions (for <i>A<sub>ϕ</sub></i>) from **coeffs** into new module **debyehueckel**;
* Added Archer and Wang (1990) calculation of <i>A<sub>ϕ</sub></i>;
* Added pressure input (`pres` in dbar) to all relevant functions in **coeffs**, **debyehueckel**, **model**, **io** and **blackbox** functions;
* Added **teos10** module to calculate various properties of pure water;
* Added **Seawater** coefficient library - like **MarChemSpec**, but with pressure-dependent <i>A<sub>ϕ</sub></i> term (following Archer and Wang, 1990), and other general improvements;
* Made `cflib` input optional for all **model** functions (default = Seawater);
* Fixed loop index correction for n-n' interactions;
* Eliminated unnecessary arrays for constant values in **coeffs**;
* Adjusted **model.B** and **model.CT** function inputs to reduce number of **cflib** function calls;
* Rewrote CRP94 `Aosm` function to make it autograd-able;
* Added docstrings throughout (except for functions in **coeffs**).

0.2.7

* Transposed all inputs to the excess Gibbs energy function and its derivatives, giving about a 5× speed-up;
* For consistency with **Pitzer.jl**:
* Simplified osmotic coefficient calculation approach;
* Added direct calculation of water activity by differentiation;
* Changed both `T` and `temp` to `tempK` in input files and all functions;
* Renamed coefficient "dictionary" as "library":
* **CoefficientDictionary** class becomes **CoeffLib**;
* **cfdict** function inputs become **cflib**;
* Updated documentation to reflect these changes;
* Added **io.saveall** function to create CSV file for results;
* Switched **CoeffLib.get_contents()** to use dict key names, not function names, to find ions.

0.2.6

* Continuing to build MIAMI (i.e. MP98) coefficient dictionary:
* Added `bC_` functions for borate interactions from SRM87;
* Added `bC_` functions for bisulfide interactions from HPM88;
* Added new tables of PM73 data, and a new type of coefficient function in `bC_PM73(T,iset)` to use them (not yet compatible with all **CoefficientDictionary** methods);
* Updated **pytzer.blackbox**:
* Changed output filename extension to **\_py**;
* Saving results to file now optional (with default behaviour to save);
* Can also optionally use a different **CoefficientDictionary** (default remains **MarChemSpec**);
* Added numerical integral approach for unsymmetrical mixing *J* function to **jfuncs** (not yet differentiable by autograd).

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