📄️ Overview of the Code
The page is designed to give a brief overview of the code's structure. It's less about the scientific justification for the various treatments in the code and more about how the code is segmented and where to look for things.
Version: v3.2.0
Developer Notes
These docs are intended for the UCLCHEM team to give knowledge on developing, debugging, and documenting the code. They won't be of interest to many users but if you intend to make modifications to the code, you may find some of it helpful.
📄️ Writing The Python Interface
The python interface is a relatively complex bit of code, a lot of work is put on the development side to make the user side a smooth experience. Writing the core of UCLCHEM in Fortran gives great performance benefits but compiling it to python with F2PY has its peculiarities. Here, we discuss the steps needed to adjust the code.
📄️ Debugging
UCLCHEM is a complex code and many things can go wrong. Here, we'll list some of the things that often go wrong when you modify the code as well as a few helpful steps to trace down bugs.
📄️ Maintaining the Website
We use Docusaurus to maintain our website. The upside is that documentation and blog posts can all be created as simple markdown files. The downside is a slightly convoluted workflow which we explain here.