A Python package to plot fractional composition diagrams and pH-log c diagrams
Interactive web app:
pip install pH-diagrams
The class Acid
must be imported from ph_diagrams
. To create diagrams for the
acetic acid:
>>> from ph_diagrams import Acid >>> import matplotlib.pyplot as plt >>> fig, axs = plt.subplots(nrows=1, ncols=2) >>> acetic_acid = Acid(pKa=(4.76,), acid_concentration=0.1) >>> acetic_acid.plot(plot_type='distribution', backend='matplotlib', title='Acetic acid - Distribution diagram', ax=axs[0], legend=False) >>> acetic_acid.plot(plot_type='pC', backend='matplotlib', title='Acetic acid - pH-log c diagram', ax=axs[1]) >>> plt.show()
As can be seen, the parameter pKa
must be a tuple even if there is only one value.
The above example generates the following plot, with both diagrams side by side:
The plots above were made with Matplotlib, the default backend.
Changing the backend
parameter to plotly
, and removing the ax
parameter
(it works only with Matplotlib), will open a browser window for each plot.
Since Plotly is interactive, the user can zoom, pan, and see values on hover.
Full documentation is hosted on Read the Docs.
A live interactive version of this project can be seen clicking in the following badge:
The web app was made with Streamlit and hosted on Heroku.
A brief explanation on the chemical theory behind each diagram can be seen here.
This repo has Jupyter Notebooks and scripts for a fully functional Streamlit app. First, create a virtual environment, clone the repo and install dependencies:
python -m venv .venv source .venv/bin/activate git clone [email protected]:chicolucio/pH-diagrams.git cd pH-diagrams pip install -r requirements.txt
This considers that you have Jupyter Notebook installed. If not, install it with
pip install notebook
.
For more basic usage examples, see the tutorial.ipynb
notebook on notebooks
folder.
In the same folder, the tutorial_interactive_ipywidgets.ipynb
file shows how to
use ipywidgets to create interactive diagrams. Just run jupyter notebook
on a
terminal from the repo root folder and select the files.
A local version of the Streamlit app can be used running, from the repo root folder,
streamlit run Home.py
on a terminal. A browser window will open (if not, follow
the instructions shown on the terminal output).
All contributions are welcome.
Issues
Feel free to submit issues regarding:
- recommendations
- more examples for the tutorial
- enhancement requests and new useful features
- code bugs
Pull requests
- before starting to work on your pull request, please submit an issue first
- fork the repo
- clone the project to your own machine
- commit changes to your own branch
- push your work back up to your fork
- submit a pull request so that your changes can be reviewed
For full contribution guidelines and details check out our contributing guide.
If you use this project in a scientific publication or in classes, please consider citing as
F. L. S. Bustamante & H. B. Soares & N. O. Souza, pH diagrams, 2021. Available at: https://github.com/chicolucio/pH-diagrams