Analysis of cube files

[vladislavivanistsev]

Apparently the denspart works with specific formats, except for a more general cube format.
What data and metadata is missing in the cube that is needed to evaluate the MBIS?

[tovrstra]

Sorry for having missed this issue for a long time.

The current implementation works with (reconstructed) all-electron densities. Reliable integration of all-electron densities over the grids used in cube files is technically possible but requires extremely fine grids, making the calculations impractical. It should be possible to convert the data from a cube file to a density.gpw file and use it as input. Just don't expect this to be a practical approach.

[PaulWAyers]

There may be a trick that will give a reasonable integration result for a cube when we release grid (hopefully by the end of the summer). It's still experimental for now.