With #184 the default is to store the velocity vectors. Unfortunately, this incurs a performance penalty and the resulting neutrals.h5 file is much larger. It would be nice to make it optional.
The issue is when loading neutrals from file. Also, there are some planned functionality that would require storing the velocity vectors. Is to make optional on a per subroutine basis.
With #184 the default is to store the velocity vectors. Unfortunately, this incurs a performance penalty and the resulting
neutrals.h5
file is much larger. It would be nice to make it optional.The issue is when loading neutrals from file. Also, there are some planned functionality that would require storing the velocity vectors. Is to make optional on a per subroutine basis.