Closed lipelopesoliveira closed 1 year ago
The current version of the code does not allow the restart of the geometry optimization or charge density calculation.
Add a new option --Restart to both structure_optimization.py and charge_density.py that will add the commands required for restarting a simulation.
--Restart
structure_optimization.py
charge_density.py
Motivation
The current version of the code does not allow the restart of the geometry optimization or charge density calculation.
What should be done
Add a new option
--Restartto bothstructure_optimization.pyandcharge_density.pythat will add the commands required for restarting a simulation.