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Added license and updated docs

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titusquah
2021-03-24 16:34:41 -06:00
parent 70706c05c8
commit ac4f480fd6
60 changed files with 4034 additions and 192 deletions
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llepe/__init__.py
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# LLEPE: Liquid-Liquid Equilibrium Parameter Estimator
# Copyright (C) 2020, UChicago Argonne, LLC. All rights reserved.
# Released under the modified BSD license. See LICENSE for more details.
from .llepe import LLEPE
from .utils import get_xml_value, set_size
from .optimizers import *

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llepe/llepe.py
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# LLEPE: Liquid-Liquid Equilibrium Parameter Estimator
# Copyright (C) 2020, UChicago Argonne, LLC. All rights reserved.
# Released under the modified BSD license. See LICENSE for more details.
from datetime import datetime
import cantera as ct
import pandas as pd

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llepe/objectives.py
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# LLEPE: Liquid-Liquid Equilibrium Parameter Estimator
# Copyright (C) 2020, UChicago Argonne, LLC. All rights reserved.
# Released under the modified BSD license. See LICENSE for more details.
import numpy as np
import pandas as pd

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llepe/optimizers.py
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# LLEPE: Liquid-Liquid Equilibrium Parameter Estimator
# Copyright (C) 2020, UChicago Argonne, LLC. All rights reserved.
# Released under the modified BSD license. See LICENSE for more details.
import scipy.optimize as scipy_opt
from scipy.optimize import minimize

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llepe/utils.py
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# LLEPE: Liquid-Liquid Equilibrium Parameter Estimator
# Copyright (C) 2020, UChicago Argonne, LLC. All rights reserved.
# Released under the modified BSD license. See LICENSE for more details.
import xml.etree.ElementTree as ET
import matplotlib.pyplot as plt