Function run_serial

crates/openquant/src/hpc_parallel.rs:239–274

(
    atoms: &[A],
    partitions: &[MoleculePartition],
    progress_every: usize,
    callback: &F,
)

}

fn run_serial<A, R, F, E>(
    atoms: &[A],
    partitions: &[MoleculePartition],
    progress_every: usize,
    callback: &F,
) -> Result<(Vec<R>, Vec<ProgressSnapshot>), HpcParallelError>
where
    F: Fn(&[A]) -> Result<R, E>,
    E: Display,
{
    let total = partitions.len();
    let started = Instant::now();
    let mut outputs = Vec::with_capacity(total);
    let mut progress = Vec::new();
    let mut completed_atoms = 0usize;

    for part in partitions {
        let out = callback(&atoms[part.start..part.end]).map_err(|err| {
            HpcParallelError::CallbackFailed {
                molecule_id: part.molecule_id,
                message: err.to_string(),
            }
        })?;
        outputs.push(out);
        completed_atoms += part.len();
        maybe_record_progress(
            &mut progress,
            started.elapsed(),
            outputs.len(),
            total,
            completed_atoms,
            progress_every,
        );
    }
    Ok((outputs, progress))
}

fn run_threaded<A, R, F, E>(
    atoms: &[A],