Jupyter notebooks and related files for integrating Python into physical chemistry labs
Files "pythonDay1Tutorial.ipynb", "pythonDay2Tutorial.ipynb", and "pythonDay3Tutorial.ipynb" are the three notebooks which guide students from their first line of Python through creating a script to read a voltage off a National Instruments DAQ board, plot the data in real time, and plot the data.
The notebook is "Model Fitting lab.ipynb". Sample data is included in "F0000CH1.csv". The two files titled "paramter surface" are image files to embed a sketch to the first notebook. This notebook loads the sample data and walks the user through fitting data to a general functional form.
The notebook is "Computational Chemistry.ipynb". This file is intended to run on the Chem Compute servers, which already have PSI4 installed. Chem Compute is located at https://chemcompute.org/. You can clone this entire repo right onto Chem Compute by first creating an account there (or logging in if you already have one) and then clicking on this link.