Add flags to control xml output
I use AiiDA to manage my SIESTA simulations. This heavily depends on the XML output file produced when setting XML.Write
to true. By default, SIESTA includes a lot of information in the XML file, a lot of which I never use but which can take up a lot of space for particular systems. Over time this results in a very big AiiDA file repository, because AiiDA stores a copy of the XML file on your local machine for every simulation (and within AiiDA it is impossible to delete a single file associated with a simulation without deleting the entire simulation and all its associated information). Because I wanted to save some space on my laptop I added a few flags to control what is and what isn't written to the XML file in my personal fork of SIESTA. Right now I added flags to disable the writing of the full list of k-points (SCF cycle and PDOS) and the full list of eigenvalues (by default it still writes everything to the xml file). I was wondering whether these flags would also be useful for other users and whether you would consider incorporating this feature into the main SIESTA branch.