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Added r-squared printout to parity plot. Fixed default optimizer to detect number of dimensions and update bounds to match.

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titusquah
2020-06-08 11:02:04 -06:00
parent 07d6a0ac3c
commit a0e8bdb9fd
6 changed files with 107 additions and 67 deletions
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README.md
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@@ -1,5 +1,5 @@
# REEPS
REEPS is a toolkit for estimating standard thermodynamic parameters for Gibbs minimization.
REEPS (Rare Earth Element Parameter Searcher) is a toolkit for estimating standard thermodynamic parameters for Gibbs minimization.
Extend a methodology for estimating standard thermodynamic parameters for Gibbs minimization in multiphase, multicomponent separations systems
@@ -23,4 +23,12 @@ $ pip install -e.
REEPS uses packages: cantera (https://cantera.org/), pandas, numpy, scipy, xml, seaborn, and matplotlib
## Usage
Do random stuff and pray.
Check out examples in docs/examples
```python
from reeps import REEPS
searcher = REEPS(**REEPS_parameters_dictionary)
optimized_parameter_dictionary = searcher.fit()
searcher.update_xml(optimized_parameter_dictionary)
searcher.parity_plot()
print(seacher.r_squared())
```