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Author	SHA1	Message	Date
titusquah	aef26de2e2	Fixed README.md	2020-07-31 16:47:15 -06:00
titusquah	b5b62a51dc	Updated examples to include basic, filtered, and Pitzer fit methods.	2020-07-31 16:42:37 -06:00
titusquah	16382b0145	Changed iterative fit to only fit to multicomponent data.	2020-07-31 10:05:35 -06:00
titusquah	9fef8b78fb	Changed iterative fit to only fit to multicomponent data.	2020-07-27 21:12:27 -06:00
titusquah	af71a2c208	Updated documentation	2020-07-27 14:57:22 -06:00
titusquah	90b086b6fe	deleted redundant files	2020-07-17 12:06:40 -06:00
titusquah	3571698900	Updated iterative_fitter.py to calculate error for all species. Added new test with mean squared error.	2020-07-17 12:05:25 -06:00
titusquah	6a4aad4266	Updated iterative_fitter.py to calculate error for all species. Added new test with mean squared error.	2020-07-17 12:01:04 -06:00
titusquah	4fa69a9b44	Updated iterative_fitter.py to fix slopes to 3, stop after minimal change in best objective. ALso added last results from iteration_fitter.py	2020-07-16 23:05:27 -06:00
titusquah	762f0764a5	Updated iterative_fitter.py	2020-07-16 09:31:50 -06:00
titusquah	70a71b62ae	Updated iterative_fitter.py	2020-07-16 09:31:32 -06:00
titusquah	23f4a466eb	Updated iterative_fitter.py	2020-07-16 07:13:02 -06:00
titusquah	e275b50e2c	Updated iterative_fitter.py	2020-07-16 07:04:46 -06:00
titusquah	fabec1e7ed	Updated iterative_fitter.py	2020-07-15 22:57:44 -06:00
titusquah	10da06937e	Updated iterative_fitter.py	2020-07-15 20:27:49 -06:00
titusquah	12723eed6b	Updated iterative_fitter.py	2020-07-15 20:25:27 -06:00
titusquah	1ad6d8e925	Added new feature to include custom_object_dicts where user can optimize parameters in the dependent_params_dict.	2020-07-15 16:37:03 -06:00
titusquah	9c61bb90ab	updated iterative_fitter.py to have more feedback	2020-07-14 22:06:00 -06:00
titusquah	f933a8bd81	updated iterative_fitter_monitor.py	2020-07-14 21:58:46 -06:00
titusquah	dedf9d7acb	added outputs folder to examples	2020-07-14 18:18:55 -06:00
titusquah	befb10e90e	add outputs folder to examples	2020-07-14 18:14:34 -06:00
titusquah	2b5df94eb6	changed temp file to outputs/temp.xml	2020-07-14 17:52:26 -06:00
titusquah	0d90e4a996	changed temp file to outputs/temp.xml	2020-07-14 17:51:07 -06:00
titusquah	af1780ec5a	flipped backslashes for package files	2020-07-14 17:47:33 -06:00
titusquah	5984ed5566	flipped backslashes for package files	2020-07-14 17:46:56 -06:00
titusquah	511472d2c4	removed 'r' when accessing package files	2020-07-14 17:43:54 -06:00
titusquah	18ba8dda20	updated zeroes_removed_PC88A_HCL_NdPrCeLaDySmY.csv to be labeled	2020-07-14 17:38:53 -06:00
titusquah	f4fbb11b8c	changed xml_path in iterative_fitter.py and added iterative_fitter_monitor.py	2020-07-14 17:20:04 -06:00
titusquah	cab58fda25	commented out skopt in optimizers	2020-07-14 17:16:48 -06:00
titusquah	159a5c8140	added example file to do iterative optimization	2020-07-14 17:02:29 -06:00
titusquah	ac8067baf4	fixed parity plot bug for unlabeled, uncolored data	2020-07-14 12:48:41 -06:00
Tquah	1facd9bb42	updated getting started file	2020-07-14 11:30:43 -05:00
titusquah	b67b1a6b08	fixed setup file by changing LLEPE to llepe	2020-07-14 09:15:49 -06:00
titusquah	adbfd57931	updated to LLEPE	2020-07-14 09:09:51 -06:00
titusquah	0a9a7ffddc	changed REEPS name to LLEPE, modified opt_dict to deal with more general xml properties,	2020-07-14 09:03:00 -06:00
titusquah	97ca231afc	Edited parity plot to allow color to represent 3rd dimension. Still need to improve colorbar axis name.	2020-06-16 09:30:34 -06:00
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.	2020-06-12 08:34:43 -06:00
titusquah	f07fb03b93	Added docs and generalized to multiple species	2020-06-12 08:24:51 -06:00
titusquah	a0e8bdb9fd	Added r-squared printout to parity plot. Fixed default optimizer to detect number of dimensions and update bounds to match.	2020-06-08 11:02:04 -06:00
titusquah	07d6a0ac3c	added docs	2020-06-05 14:22:19 -06:00
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.	2020-06-05 14:20:59 -06:00
titusquah	bc568a485b	generalized optimization to modify different species and thermo properties	2020-06-03 13:25:27 -06:00
titusquah	2bb9b7c24a	Modified reeps to grab charge from REE in xml file for initial chlorine moles calculation	2020-06-03 12:31:22 -06:00
titusquah	52c8efc05e	Modified reeps to grab charge from REE in xml file for initial chlorine moles calculation	2020-06-02 14:38:25 -06:00
titusquah	5dd4d37c02	Completed one composition parameter estimation	2020-06-02 11:34:13 -06:00
titusquah	ff5cab12a7	started project	2020-06-01 18:26:06 -06:00
titusquah	7bfeaae683	commit 2	2020-06-01 15:48:03 -06:00
titusquah	2cf080bf3c	started project	2020-06-01 15:41:00 -06:00
titusquah	ae6aa4291a	started project	2020-06-01 15:39:52 -06:00
titusquah	3c0ccc6b30	added idea xml and iml files	2020-05-29 16:10:41 -06:00