Released on 2018-10-24.
Grid memory management is now client-side
This was done to simplify memory management and avoid memory leaks and
strange effects. The client can now query the number of grid points
before computing the grid for a certain atom type. Sounds cumbersome but
is not a problem in practice. For the Python interface this is not a
problem at all since it takes care of that.
Compute one center at a time
Motivation was to simplify code and to make it possible to pre-compute a
grid for a certain atom/basis type. This also means that the code can be
optimized and parallelized on the client side.
Full basis set does not need to be provided
Great simplification. All that is needed now is the steepest exponent
and a set of smallest exponents for each angular momentum.
Separate arrays for x, y, z, and weights
They can be recombined on the client side but it makes it easier to
understand how the grid information is stored in memory.