27 Commits (master)

Author	SHA1	Message	Date
titusquah	ac4f480fd6	Added license and updated docs	5 years ago
titusquah	b5b62a51dc	Updated examples to include basic, filtered, and Pitzer fit methods.	5 years ago
titusquah	16382b0145	Changed iterative fit to only fit to multicomponent data.	5 years ago
titusquah	9fef8b78fb	Changed iterative fit to only fit to multicomponent data.	5 years ago
titusquah	af71a2c208	Updated documentation	5 years ago
titusquah	6a4aad4266	Updated iterative_fitter.py to calculate error for all species. Added new test with mean squared error.	5 years ago
titusquah	70a71b62ae	Updated iterative_fitter.py	5 years ago
titusquah	e275b50e2c	Updated iterative_fitter.py	5 years ago
titusquah	fabec1e7ed	Updated iterative_fitter.py	5 years ago
titusquah	10da06937e	Updated iterative_fitter.py	5 years ago
titusquah	12723eed6b	Updated iterative_fitter.py	5 years ago
titusquah	1ad6d8e925	Added new feature to include custom_object_dicts where user can optimize parameters in the dependent_params_dict.	5 years ago
titusquah	0d90e4a996	changed temp file to outputs/temp.xml	5 years ago
titusquah	18ba8dda20	updated zeroes_removed_PC88A_HCL_NdPrCeLaDySmY.csv to be labeled	5 years ago
titusquah	159a5c8140	added example file to do iterative optimization	5 years ago
titusquah	adbfd57931	updated to LLEPE	5 years ago
titusquah	0a9a7ffddc	changed REEPS name to LLEPE, modified opt_dict to deal with more general xml properties,	5 years ago
titusquah	77e4cefd2c	Included package data in data/csvs and data/xmls. Note this only works for sdists. If bdist is needed, research "manifest.in" python setup files.	5 years ago
titusquah	f07fb03b93	Added docs and generalized to multiple species	5 years ago
titusquah	a0e8bdb9fd	Added r-squared printout to parity plot. Fixed default optimizer to detect number of dimensions and update bounds to match.	5 years ago
titusquah	a8fd716937	Allow user to change optimizer and objective function. Also added r-squared evaluator. Changed temp file location to user temp folder. Added a prediction dictionary to access the values predicted by model.	5 years ago
titusquah	2bb9b7c24a	Modified reeps to grab charge from REE in xml file for initial chlorine moles calculation	5 years ago
titusquah	52c8efc05e	Modified reeps to grab charge from REE in xml file for initial chlorine moles calculation	5 years ago
titusquah	ff5cab12a7	started project	5 years ago
titusquah	3c0ccc6b30	added idea xml and iml files	5 years ago
titusquah	c29be6afc6	started project	5 years ago
titusquah	d7e9c6fab6	started project	5 years ago