make fit solution more accessible - Githubissues

geodynamics / burnman

BurnMan is a library for modeling mantle thermodynamics and thermoelasticity constrained by mineral physics experiments.

https://geodynamics.github.io/burnman/

GNU General Public License v2.0

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make fit solution more accessible #554

Closed bobmyhill closed 1 year ago

bobmyhill commented 1 year ago

This PR makes the function burnman.optimize.composition_fitting.fit_composition_to_solution() more accessible by:

Implementing a DummyCompositionSolution class that doesn't require declaration of real endmembers.
Adding a site_occupancies method to Solution that returns the current species proportions on each site
Adding a site_formula method to Solution that returns a readable string formula with the current species proportions on each site

The new functions are tested in examples/example_fit_composition.py which produces new output.