changed REEPS name to LLEPE, modified opt_dict to deal with more general xml properties,

tests/data_gen.py

@@ -0,0 +1,59 @@
+from llepe import LLEPE
+import json
+
+opt_dict = {'(HA)2(org)_h0': {'upper_element_name': 'species',
+                              'upper_attrib_name': 'name',
+                              'upper_attrib_value': 'Nd(H(A)2)3(org)',
+                              'lower_element_name': 'h0',
+                              'lower_attrib_name': None,
+                              'lower_attrib_value': None,
+                              'input_format': '{0}',
+                              'input_value': -4.7e6}}
+
+searcher_parameters = {'exp_data': 'Nd_exp_data.csv',
+                       'phases_xml_filename':
+                           'twophase.xml',
+                       'opt_dict': opt_dict,
+                       'phase_names': ['HCl_electrolyte',
+                                       'PC88A_liquid'],
+                       'aq_solvent_name': 'H2O(L)',
+                       'extractant_name': '(HA)2(org)',
+                       'diluant_name': 'dodecane',
+                       'complex_names':
+                           ['Nd(H(A)2)3(org)'],
+                       'extracted_species_ion_names': ['Nd+++'],
+                       'aq_solvent_rho': 1000.0,
+                       'extractant_rho': 960.0,
+                       'diluant_rho': 750.0,
+                       'temp_xml_file_path': 'temp1.xml'}
+searcher = LLEPE(**searcher_parameters)
+searcher.update_xml(searcher_parameters['opt_dict'])
+predicted_dict1 = searcher.get_predicted_dict()
+
+
+def array_to_list_in_dict(dictionary):
+    new_dictionary = {}
+    for key, value in dictionary.items():
+        new_dictionary[key] = list(value)
+    return new_dictionary
+
+
+predicted_dict1 = array_to_list_in_dict(predicted_dict1)
+in_moles = searcher.get_in_moles().to_dict('list')
+
+est_enthalpy, obj_value = searcher.fit()
+searcher.update_xml(est_enthalpy)
+predicted_dict2 = searcher.get_predicted_dict()
+predicted_dict2 = array_to_list_in_dict(predicted_dict2)
+r2 = searcher.r_squared()
+validation_values = {'predicted_dict1': predicted_dict1,
+                     'in_moles': in_moles,
+                     'est_enthalpy': est_enthalpy,
+                     'predicted_dict2': predicted_dict2,
+                     'r2': r2}
+with open("validation_values.txt", "w") as write_file:
+    json.dump(validation_values, write_file)
+
+with open("validation_parameters.txt", 'w') as write_file:
+    json.dump(searcher_parameters, write_file)
+print(r2)