Before the calculations were running from runcry17, which is a bash script that copies the files to/from a temporary folder and changes the names of the files. This functionality should all be handled by other parts of the AiiDA machinery, so running from the base binary is more appropriate, and allows for more functionality.
Additionally:
added restart functionality to CryMainCalculation (via a fort.9 in a remote folder)
allow SHRINK IS input to be a list ([IS1, IS2, IS3])
added CryMainBaseWorkChain (a replica of PwBaseWorkChain from aiida-quanumespresso)
Before the calculations were running from
runcry17, which is a bash script that copies the files to/from a temporary folder and changes the names of the files. This functionality should all be handled by other parts of the AiiDA machinery, so running from the base binary is more appropriate, and allows for more functionality.Additionally:
CryMainCalculation(via a fort.9 in a remote folder)CryMainBaseWorkChain(a replica ofPwBaseWorkChainfromaiida-quanumespresso)