The SiestaBaseWorkChain has been rewritten, making use of BaseRestartWorkChain. It is now much simpler to read and to add more error handling.
The siesta parser as well has been rewritten, it's now more readable and all the sequences of actions are clearly commented.
The SCF_NOT_CONV and GEOM_NOT_CONV errors are now covered in full and the SiestaBaseWorkChain is able to deal with these errors.
I also added the response to the situation when a too small split norm is selected and the situation when the polarization of an orbital can not be performed. In the first case some actions are taken (modification of some basis parameters) and the the calculation is restarted. In the second case, the calculation is stopped and a specific error code is returned.
The SiestaBaseWorkChain has been rewritten, making use of BaseRestartWorkChain. It is now much simpler to read and to add more error handling. The siesta parser as well has been rewritten, it's now more readable and all the sequences of actions are clearly commented. The SCF_NOT_CONV and GEOM_NOT_CONV errors are now covered in full and the SiestaBaseWorkChain is able to deal with these errors. I also added the response to the situation when a too small split norm is selected and the situation when the polarization of an orbital can not be performed. In the first case some actions are taken (modification of some basis parameters) and the the calculation is restarted. In the second case, the calculation is stopped and a specific error code is returned.