API Functions need docstrings

[bast]

No description provided.

[olemb]

I've been testing a bit. (More since my email earlier.)

You can add a doc string to the module here:

/// Numgrid is a library that produces numerical integration
/// grid for molecules based on atom coordinates, atom types,
/// and basis set information. This library provides Rust and
/// Python bindings.
#[pymodule]
fn numgrid(_py: Python, m: &PyModule) -> PyResult<()> {

and a function doc string:

/// angular_grid(num_points)
/// --
///
/// Returns angular grid points or something like that.
#[pyfunction]
pub fn angular_grid(num_points: usize) -> (Vec<(f64, f64, f64)>, Vec<f64>) {

pydoc numgrid will now show:

NAME
    numgrid

DESCRIPTION
    Numgrid is a library that produces numerical integration
    grid for molecules based on atom coordinates, atom types,
    and basis set information. This library provides Rust and
    Python bindings.

FUNCTIONS
    angular_grid(num_points)
        Returns angular grid points or something like that.
    atom_grid(...)
    atom_grid_bse(...)    
    radial_grid(...)

I would be nice if the function Pyo3 picked up the function signatures automatically. There also seems to be no way to use type annotation and to annotate return values but I suppose this can be described in the doc string if needed.

[bast]

Thanks for testing this!