README.md

Scientific Make Tutorial

This repository holds a small presentation and example files for a tutorial on how to use make to drive scientific computations.

The examples folder holds the pes which is meant to show the capabilities of make. To run this example you will need the following software:

1. psi4: you can easily install it using anaconda with

   $ conda install psi4=1.4rc1 psi4-rt=1.4.dev30 python=3.8 -c psi4/label/dev

2. python
3. numpy
4. matplotlib

Once these dependencies are satisfied, one can proceed to build the input files using,

$ cd examples/pes
$ python3 generate_inputs.py

and drive the calculations by simply calling make,

$ make

The result should be a file named h2_dissociation.png which should look like this .