Calkulate - Calkulate: total alkalinity from titration data in Python

What's Changed

• Python version related updates by @VeckoTheGecko in https://github.com/mvdh7/calkulate/pull/48
• Merge for v23.7.0 by @mvdh7 in https://github.com/mvdh7/calkulate/pull/49

New Contributors

• @VeckoTheGecko made their first contribution in https://github.com/mvdh7/calkulate/pull/48

Full Changelog: https://github.com/mvdh7/calkulate/compare/v23.6.1...v23.7.0

Hydrosphere - Ocean Carbon and Temperature - Python
Published by mvdh7 8 months ago

Calkulate - Calkulate: total alkalinity from titration data in Python

Hydrosphere - Ocean Carbon and Temperature - Python
Published by mvdh7 almost 2 years ago

Calkulate - Calkulate: total alkalinity from titration data in Python

Changes in v23.5

• Added to_pandas method to Dataset for a more convenient downgrade to a pandas DataFrame.
• Improved docstrings for several key functions and classes.
• Fixed bugs in logicals in various calk.dataset functions which had meant that NaN values in the metadata file were not always being ignored.
• Fixed bug in the Dataset.solve method such that the analyte_mass is now automatically calculated from analyte_volume.
• Switched to using pyproject.toml instead of setup.py for building the package.
• Renamed module io as read.

Hydrosphere - Ocean Carbon and Temperature - Python
Published by mvdh7 over 2 years ago

Calkulate - Calkulate: total alkalinity from titration data in Python

Changes in v23.4

• Swapped deprecated pandas .iteritems for .items.
• Improvements to Titration class.

Hydrosphere - Ocean Carbon and Temperature - Python
Published by mvdh7 over 2 years ago

Calkulate - Calkulate: total alkalinity from titration data in Python

Changes in v23.3

• Switched to simpler version numbering scheme (only major and minor, no patch).
• Added a test of the DSC07 SOP 3b example dataset.
• Updated for compatibility with PyCO2SYS v1.8.1 (but no longer with v1.8.0).

Hydrosphere - Ocean Carbon and Temperature - Python
Published by mvdh7 over 3 years ago

Calkulate - Calkulate: total alkalinity from titration data in Python

Changes in v23.2.2

• More properties calculated during titrations.

Hydrosphere - Ocean Carbon and Temperature - Python
Published by mvdh7 about 4 years ago

Calkulate - Calkulate: total alkalinity from titration data in Python

Changes in v23.2.1

• Solver functions return additional diagnostic information about each titration.

Hydrosphere - Ocean Carbon and Temperature - Python
Published by mvdh7 over 4 years ago

Calkulate - Calkulate: total alkalinity from titration data in Python

Changes in v23.2.0

• Adds (as yet undocumented) Titration class for investigating single titrations.
• Adds (as yet undocumented) plotting functions for Titration objects.

Hydrosphere - Ocean Carbon and Temperature - Python
Published by mvdh7 over 4 years ago

Calkulate - Calkulate: total alkalinity from titration data in Python

Changes in v23.1.0

• Add solvers for titrations with an H2SO4 titrant (see optional titrant column in the metadata contents).
• Added optional titrant_density column to overwrite the internally calculated titrant density with a user-specified value.

Hydrosphere - Ocean Carbon and Temperature - Python
Published by mvdh7 almost 5 years ago

Calkulate - Calkulate: total alkalinity from titration data in Python

Changes in v23.0.2

• Better handling of missing dates in files imported with read_dbs.
• Minor adjustments and bug fixes in a few internal functions.

Hydrosphere - Ocean Carbon and Temperature - Python
Published by mvdh7 almost 5 years ago

Calkulate - Calkulate: total alkalinity from titration data in Python

Changes in v23.0.1

• Print more informative error messages when titration data files cannot be found.
• Use read_dat_genfromtxt by default if read_dat_method not recognised, instead of throwing an error.

Hydrosphere - Ocean Carbon and Temperature - Python
Published by mvdh7 about 5 years ago

Calkulate - Calkulate: total alkalinity from titration data in Python

• Object-oriented syntax from v3 is available to quickly work with datasets of many titrations at once.
• Underlying functions work much faster with raw NumPy arrays as in v2.
• Some basic plotting functions added.

Hydrosphere - Ocean Carbon and Temperature - Python
Published by mvdh7 about 5 years ago

Calkulate - Calkulate: total alkalinity from titration data in Python

Changes in v3.1.0

Major bug fix

• Fixed unit conversion bug when evaluating equilibrium constants in PyCO2SYS. All results calculated using v3.0.X should be redetermined!

Better consistency with PyCO2SYS

• Updated for compatability with PyCO2SYS v1.6.0.
• Added two optional extra alkalinity components.
• Renamed various internal variables for better consistency.

Hydrosphere - Ocean Carbon and Temperature - Python
Published by mvdh7 over 5 years ago

Calkulate - Calkulate: total alkalinity from titration data in Python

Changes in v3.0.1:

Bug fixes

• Fix bug in handling data["file_good"] = False cases.
• Set DIC to zero where its value is NaN.
• Skip over errors in titration files with a warning rather than throw a breaking error.

Hydrosphere - Ocean Carbon and Temperature - Python
Published by mvdh7 over 5 years ago

Calkulate - Calkulate: total alkalinity from titration data in Python

Hydrosphere - Ocean Carbon and Temperature - Python
Published by mvdh7 over 5 years ago

Calkulate - Calkulate: total alkalinity from titration data in Python

Hydrosphere - Ocean Carbon and Temperature - Python
Published by mvdh7 over 5 years ago

Calkulate - Calkulate: total alkalinity from titration data in Python

Hydrosphere - Ocean Carbon and Temperature - Python
Published by mvdh7 over 5 years ago

Calkulate - Introducing the `Potentiometric` titration object

• Added convert module with convenience functions to convert acid and sample volumes into masses.
• Relocated EMF to [H+] conversion functions from solve to convert, with aliases to maintain backwards compatibility.
• Added titration module with new Potentiometric class for higher-level manipulation of titration datasets.
• Added plotting functions for Potentiometric titration objects into the plot module.

Hydrosphere - Ocean Carbon and Temperature - Python
Published by mvdh7 almost 6 years ago

Calkulate - Integrated with PyCO2SYS

• Updated concentrations.concTotals and dissociation.eqConstants to use PyCO2SYS functions to calculate things instead of functions built in to Calkulate.
• Removed all equilibrium constant and concentration functions that were previously internally in Calkulate.
• Added optional total ammonia and hydrogen sulfide concentration inputs. If values are provided, these equilibria will now be taken into account by the complete solver.
• Fixed io.writeDat function to correctly delimit .dat files with tabs (not spaces).
• Added simulate.titration function to directly simulate a titration dataset.
• Updated solver functions to optionally accept concTotals['C'] as an array.
• Renamed module vindta to datfile, but added alias to avoid breaking existing code.

Hydrosphere - Ocean Carbon and Temperature - Python
Published by mvdh7 almost 6 years ago

Calkulate - No longer a beta

• Renamed many functions and variables, as now described in the conventions documentation;
• Added plot module to visualise titration results;
• Updated halfGran solver to return values in dict field 'x' for consistency;
• Fixed fatal bug in Dickson1981 solver;
• Fixed incorrect eqConstants['P1'] value in D81 dataset loading function;
• Combined all calibration and VINDTA-style functions into generic functions that can implement any solving method;
• Major documentation overhaul, and added workflow examples.

Hydrosphere - Ocean Carbon and Temperature - Python
Published by mvdh7 over 6 years ago

Calkulate - API updates for better style and efficiency

• Added full outline documentation and function docstrings;
• Added meta module, with single-source-of-truth version number;
• Converted lists of solute concentrations (XT) and dissociation constants (KX) to dicts;
• Renamed MPH functions to complete;
• Updated various aspects of nomenclature throughout;
• Switched pH simulator to solve for pH, not [H+];
• Active efforts towards MATLAB integration paused.

Hydrosphere - Ocean Carbon and Temperature - Python
Published by mvdh7 almost 7 years ago

Calkulate - Improved plotting functions

Added calk_ptl.m MATLAB function to quickly visualise everything about a titration file.

Hydrosphere - Ocean Carbon and Temperature - Python
Published by mvdh7 about 7 years ago

Calkulate - Pre-release for external testing

Hydrosphere - Ocean Carbon and Temperature - Python
Published by mvdh7 about 7 years ago

Calkulate - Legacy v1.0.2 release

Hydrosphere - Ocean Carbon and Temperature - Python
Published by mvdh7 about 7 years ago