From aef26de2e29b83981fb6dcf952719bb079a516aa Mon Sep 17 00:00:00 2001 From: titusquah <46580668+titusquah@users.noreply.github.com> Date: Fri, 31 Jul 2020 16:47:15 -0600 Subject: [PATCH] Fixed README.md --- .idea/workspace.xml | 43 ++++++++++++++++++++------------------ README.md | 50 ++++++++++++++++++++++----------------------- 2 files changed, 48 insertions(+), 45 deletions(-) diff --git a/.idea/workspace.xml b/.idea/workspace.xml index a7ad1c4..ba562f5 100644 --- a/.idea/workspace.xml +++ b/.idea/workspace.xml @@ -2,23 +2,7 @@ - - - - - - - - - - - - - - - - @@ -519,7 +517,8 @@ - @@ -543,11 +542,11 @@ - + - + @@ -626,6 +625,10 @@ + + + + diff --git a/README.md b/README.md index 742d916..2fd50ad 100644 --- a/README.md +++ b/README.md @@ -32,29 +32,29 @@ Check out examples in docs/examples Readthedocs documentation are in docs/build/html/index.html ```python from llepe import LLEPE - opt_dict = {'Nd(H(A)2)3(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} - searcher = LLEPE(**searcher_parameters) - est_enthalpy = searcher.fit() - searcher.update_xml(est_enthalpy) - searcher.parity_plot(print_r_squared=True) +opt_dict = {'Nd(H(A)2)3(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} +searcher = LLEPE(**searcher_parameters) +est_enthalpy = searcher.fit() +searcher.update_xml(est_enthalpy) +searcher.parity_plot(print_r_squared=True) ```