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Updated documentation

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titusquah
2020-07-27 14:57:22 -06:00
parent 90b086b6fe
commit af71a2c208
26 changed files with 499 additions and 203 deletions
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docs/source/guide/install.rst
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@@ -8,7 +8,7 @@ Installation
Prerequisites
=============
REEPS requires python3 (>=3.5) with the development headers.
LLEPE requires python3 (>=3.5) with the development headers.
Stable Release

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docs/source/guide/quickstart.rst
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@@ -9,28 +9,41 @@ Here is a quick example of how to fit an xml thermodynamic model to experimental
This code fits Nd standard enthalpy in the "twophase.xml" cantera file to the
experimental data in "Nd_exp_data.csv".
This code requires that you copy and paste the "elementz.xml" file in the llepe's data folder into
the Cantera's data folder located in your environments site-packages folder.
The code then produces a parity plot of the measured and predicted concentrations of Nd 3+ in the
aqueous phase.
.. code-block:: python
from reeps import REEPS
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_csv_filename': 'Nd_exp_data.csv',
searcher_parameters = {'exp_data': 'Nd_exp_data.csv',
'phases_xml_filename': 'twophase.xml',
'opt_dict': {'Nd(H(A)2)3(org)': {'h0': -4.7e6}},
'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)'],
'rare_earth_ion_names': ['Nd+++'],
'extracted_species_ion_names': ['Nd+++'],
'aq_solvent_rho': 1000.0,
'extractant_rho': 960.0,
'diluant_rho': 750.0}
searcher = REEPS(**searcher_parameters)
searcher = LLEPE(**searcher_parameters)
est_enthalpy = searcher.fit()
searcher.update_xml(est_enthalpy)
searcher.parity_plot(print_r_squared=True)
The code should return something like this
.. figure:: ../_static/img/quick_start_output.png