add unit tests

[kjappelbaum]

all functions should be tested using unit tests

we like to use pytest for unit tests

[kjappelbaum]

you can find, e.g., here https://github.com/lamalab-org/chem-bench/tree/main/tests some examples of such tests

[r3zu]

I am figuring out how to write unit tests. For the link you mentioned, I don't have access to it when I click. I think it is private. Please give me access to have an idea about the unit tests.

[kjappelbaum]

then take some public ones somewhere else, e.g. https://github.com/kjappelbaum/mofdscribe/tree/main/tests ;)

[kjappelbaum]

if you struggle a long time, Nawaf or I can give more concrete examples