For newer PAW datasets, in which the augmentation grid goes out to a large distance, a bug became apparent in the projection of NCL wavefunctions into realspace. This issue is fixed here.
In addition, the setup script is improved to look for MKL and exit in error if MKL is not found. The Single Dynamic Library (SDL) is also used by default now (matching numpy and scipy), which should make installation easier and the code more portable.
For newer PAW datasets, in which the augmentation grid goes out to a large distance, a bug became apparent in the projection of NCL wavefunctions into realspace. This issue is fixed here.
In addition, the setup script is improved to look for MKL and exit in error if MKL is not found. The Single Dynamic Library (SDL) is also used by default now (matching numpy and scipy), which should make installation easier and the code more portable.