Supporting fleur MaXR5 while supporting MaXR4

[broeder-j]

Ideally we would like to support both versions at the same time. This should be feasible with the xpath generation from the schema files in masci-tools. If you find an issue please add it to the list

Here I collect things which changed or are broken:

Calculations:

• [x] inpgen, the way of execution has changed. support for the older version is supported through specifying the version

Parsers:

• [x] parsers inpgen and fleur

FleurinpData:

• [x] fleur inp get_kpointsdata: new layout should return several kpoints data and have no problem with multiple sets -kpoint list posscale deprecated?
• [x] fleurinp: inp_dict contains only last kpoint path
• [x] get_parameterdata: fails to parse exchange and correlation potential and also fails to parse the econfiguration of a species

Fleurinpmodifier:

• [x] pretty print of xml file for show() is broken for new fleur get_inpxml_file_structure

Tools:

• [x] xml methods: set_inpchanges has wrong paths or so, eval_xpath3 fails.
• [x] this is essential get_inpxml_file_structure, which should be replaced by masci_tools methods Otherwise there is no way to support both

Workchains: Simple tests parse, workchains run, but it still needs to be checked if all values are there and if all paths taken are correct

• [x] scf runs
• [x] Dos and band wc probably broken since ndir is gone. (How to backwards support this?) Also a lot of paths and tags have changed.

[janssenhenning]

get_parameter_data can now handle the exchange and correlation potential again, but the electron configuration is still disabled at the moment

[janssenhenning]

To make the band and dos wc work for both versions we would probably need to restrict ndir to not be -2 for the old version, since this changes the fleur behaviour to drastically

[janssenhenning]

I would tentatively close this for now. The only place, where I think issues could still pop up is the electronic configuration extraction but I think if this fails somewhere it will fail for both Max4 and Max5 I think. Feel free to reopen if new issues pop up regarding this