pyIAST
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CorySimon
Ideal Adsorbed Solution Theory
Like the title says, and addresses #16. I've also taken the liberty of starting to make some tests with `pytest`, and I moved the old `test` folder to `manual_tests` to...
@CorySimon @SimonEnsemble what do you think about letting users create a `ModelIsotherm` directly from parameters instead of fitting them? This is useful when the raw isotherm data isn't presented in...
CODE
Is this part included in the program you give? df_N2 = pd.read_csv("N2.csv") N2_isotherm = pyiast.ModelIsotherm(df_N2, loading_key="Loading(mmol/g)", pressure_key="P(bar)", model="Henry") df_CO2 = pd.read_csv("../CO2.csv") CO2_isotherm = pyiast.ModelIsotherm(df_CO2,re_key="P(bar)", model="Langmuir") df_H2O = pd.read_csv("../H2O.csv") H2O_isotherm =...
The fitting method for the dual-site Langmuir isotherm doesn't seem to work very well. I've included an example of data where it fails. ```python df = pd.read_csv('./data.csv', sep=' ') T1...
Using the latest version (8ebc14) with pandas>=0.24.0 in python 2.7 the following FutureWarning shows up: ``` ~/.virtualenvs/aiidapy/local/lib/python2.7/site-packages/pyiast/isotherms.py:434: FutureWarning: Sorting because non-concatenation axis is not aligned. A future version of pandas...
Hi! Which units should I use to work with equilibrium data from liquid systems? Using loadings in mmol/m3 and the bulk fluid phase concentration in mmol/m3 is enough to hold...
