GitLab

to make it possible to calculate them alongside DOS/bandstructures

Also fix bug in greensf_io

scalarProducts output was put into a IF statement for the existence of LOs
by accident

...maybe we need even more.

The kpoint-set used in that test was changed to a strange set (only one kpoint not corresponding to some grid) when transitioning to inpgen2. Changing it back to the 3x3x3 grid used before means that most values could be changed back to old test values (except the distance after the first iteration)

After the execution the existence of the phrase 'Run finished successfully' in the error output is checked
Otherwise the execution is assumed to have failed and the stdout and stderr contents are reprinted
to be shown in the error output

moved atomtype/atom information in greens.hdf to use the species names and labels to avoid confusion

Moved to using zgemm routine to transform the whole (m,mp) matrix in one go
THis brings a speedup of approx 5 times faster

In w_inp_xml if no plotting section was included in the original file garbage was written out in the plotting section

- Fixed behaviour when setting ``juDFT_MPI`` environment variable to a empty string
- Fixed bug for terminal output for older pytest versions