propositions for new versions

[vozny]

I have some small propositions to improve the output of the program to make it a bit more convenient:

1. Along with the sequential number of the atom it would be nice to see also at least the atomic number of the species to speed up the process of atom identification (especially for big systems).
The sequential number as it was in the original CUBE or CHGCAR file would be nice to have too.

2. Would be nice to have the choice to use Bohr or Ang in the output.
Without numbers of atoms discussed in 1 the only way to identify the atom in is to look at the coordinates, which is convenient to do in a visualization package.
I use XCrysDen for this purposes and it works only with Angstroms, so I have to convert all the coordinates to Bohr in my head. This can be problematic for big systems, especially when there are atoms with coordinates that don't differ too much.

3. To avoid problems with memory consumption for big systems (segmentation error) it would be nice to have a parallel version of the program.
Me myself run into this problem even for moderate sized system (78 atoms) with a not very dense mesh. I saw people here talking about 500 atoms.
I think big systems are the case for most users here - no much need in Bader analysis for simple molecules.

Thank you very much for a great program.