P3R stands for: Python PhreeqC Parameter Refinement. It's a Python-PhreeqC coupled code for optimization and statistical analysis of chemical parameters.
Author is Frank Heberling. Any contributions / ideas / suggestions are welcome. So if you want to join in developing, just leave me a note.
The GUI and the optimization routine are largely adapted from the sxrd modul in the TDL project on https://github.com/xraypy/tdl, although P3R contains some stunning new features.
The chemical equilibrium (and other) calculations fully rely on PhreeqC (http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc/). Correspondingly, "chemical parameters" in the title means any type of value, which can be input into a PhreeqC calculation. Visualization, parameter variations, optimization and statistical analyses are performed by Phyton code.
PhreeqC is implemented in P3R through PhreeqPy (http://www.phreeqpy.com/).
Installation / Dependencies:
To run the code you need:
- Python (https://www.python.org/, version 2.7 is used so far, but there is no obvious reason why it should not run on other versions).
- Numpy (http://www.numpy.org/)
- Scipy (https://www.scipy.org/)
- matplotlib (http://matplotlib.org/)
- wxpython (http://www.wxpython.org/)
- in order to install PhreeqPy I recommend to get pip (https://bootstrap.pypa.io/get-pip.py and execute python get-pip.py; (if you don't have it already with your Python installation); after you have installed pip you can run: pip install -U phreeqpy; and copy a suitable IPhreeqc.dll from here: ftp://brrftp.cr.usgs.gov/pub/charlton/iphreeqc/)
- now you should be ready to run P3R
- to do so you just doubleclick on pppr_gui.py
Further instructions and some example P3R projects will follow...