0.2 (beta)

0.2.7

Release date: 2019-03-04

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.

Release date: 2019-02-20

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).

Release date: 2019-02-06

Testing MarChemSpec05 against FastPitz at 278.15 K - perfect agreement to 6 significant figures;
Added theta_Ca_H_MarChemSpec to combine RGO82 and WM13 equations;
Added new module pytzer.tables to store long lists of coefficients found in tables;
Added basic tables page to documentation, and new ions to the name conventions lists;
Updated bC_ functions for Ca-SO4, Ca-HSO4 and K-HSO4:
- Used data from new pytzer.tables module;
- Relabelled from P91 to WM13, to better reflect their provenance;
Added Aosm_MarChemSpec, which adds a small offset to Aosm_CRP94 to make it consistent with AW90 and FastPitz;
Created new MarChemSpec CoefficientDictionary, with temperature-varying Aosm_MarChemSpec;
Added equations and usage examples to documentation for pytzer.model;
Wrote pytzer.blackbox function and quick-start documentation, for easy end-user testing.

Release date: 2019-01-31

Testing activity coefficients against Prof D.R. Turner's and Prof S.L. Clegg's implementations (GIVAKT and FastPitz respectively):
- Assembled new CoefficientDictionary WM13_MarChemSpec25 for testing;
- Corrected alph1 for bC_Ca_OH_HMW84 to 2;
- Fixed temperature units for theta_H_Na_CMR93 and theta_H_K_CMR93;
- Deleted duplicate MP98 functions in coeffs;
- Added functions with temporary values for 298.15 K for λ(tris, tris), ζ(tris, Na, Cl) and μ(tris, tris, tris) to MarChemSpec25 CoefficientDictionary;
- pytzer activity and osmotic coefficients agree perfectly (to 6 significant figures) with FastPitz at 298.15 K with the MarChemSpec25 CoefficientDictionary;
Continued adding coefficient functions to cfdicts.MIAMI:
- All from PP82 (Na-CO3 and Na-HCO3 interactions);
Added equations for neutral-neutral interactions (lambda coefficient) to model.Gex_nRT and also to cfdicts.add_zeros method;
Changed to evaluating all neutral interactions (including with ions) even at zero ionic strength;
Updated nomenclature for consistency with P91, MP98 and others: eta (η) is now zeta (ζ).

The build of v0.2.3 had errors that prevented installation. These were fixed by v0.2.3.3, which is otherwise identical.

Release date: 2019-01-30

Verified both jfuncs.P75_eq47 and jfuncs.Harvie, and their derivatives, against Prof D.R. Turner's and Prof S.L. Clegg's implementations (GIVAKT and FastPitz respectively):
- P75_eq47 returns identical results (to >10 significant figures) in every case;
- Harvie agrees perfectly (to >10 significant figures) with GIVAKT, but FastPitz differs from both by up to 5%;
Began assembling MIAMI CoefficientDictionary following MP98;
Added constant A_ϕ function for 25 °C following P91 to coeffs.Aosm_25 for MarChemSpec project testing.

Release date: 2019-01-28

Added temperature to the file produced by print_coeffs;
Improved documentation:
- Added neutrals, and made other updates, for pytzer.coeffs;
- Updated for pytzer.cfdicts;
- Added pytzer.meta page;
- Updated installation instructions;
- Documented new Izero=False input to model.Gex_nRT;
Fixed zero ionic strength error for model.Gex_nRT;
Removed Jp outputs from all jfuncs, and set up correct differentiation for Harvie;
Corrected functions in CoefficientDictionary WM13 following intercomparison with Prof S.L. Clegg's Fortran implementation:
- bC_Mg_SO4_PP86ii: eliminated difference of two large numbers error, by substitution;
- bC_Na_HSO4_HPR93: fixed incorrect charge for HSO₄⁻;
- bC_Na_OH_PP87i: fixed typos in coefficients;
Switched MarChemSpec CoefficientDictionary to not use GT17simopt for Na-Cl interaction (stick with M88 instead);
Fixed function for H-Na-HSO4 interaction in WM13 CoefficientDictionary;
Added external package requirements (i.e. numpy and autograd) to the setup.py;
Fixed CoefficientDictionary.get_contents to include neutral species;
Added input Izero=False to model.Gex_nRT and its derivatives, to allow calculations for solutions with zero ionic strength.

Release date: 2019-01-24

Fixed fatal indexing error in model.Gex_nRT;
Added CoefficientDictionary WM13 for the Waters and Millero (2013) model;
Added CoefficientDictionary MarChemSpec for MarChemSpec project testing;
Added some coefficient values from Gallego-Urrea and Turner (2017);
Added equations for neutral solute interactions to model.Gex_nRT, along with supporting functions in pytzer.cfdicts;
Added CoefficientDictionary methods:
- print_coeffs, to evaluate all model coefficients at a given temperature, and print them to file;
- get_contents, to generate lists of all ions and all references within the dictionary;
Updated documentation on coefficient dictionaries to reflect these changes;
Added meta module as single-source-of-truth for package version;
Updated documentation with basic information on neutral solutes.

Release date: 2019-01-23

The first beta release, including full documentation on pytzer.readthedocs.io.

Versions 0.1.X were used for alpha development. Changes are not documented.