This file contains the main routines to submit, check and retrieve calculation results. These are general and contain only the main logic; where appropriate, the routines make reference to the suitable plugins for all plugin-specific operations.
retrieve_files_from_list(calculation, transport, folder, retrieve_list)¶
Retrieve all the files in the retrieve_list from the remote into the local folder instance through the transport. The entries in the retrieve_list can be of two types:
- a string
- a list
If it is a string, it represents the remote absolute filepath of the file. If the item is a list, the elements will correspond to the following:
If the remotepath contains file patterns with wildcards, the localpath will be treated as the work directory of the folder and the depth integer determines upto what level of the original remotepath nesting the files will be copied.
- transport – the Transport instance
- folder – a local Folder instance for the transport to store files into
- retrieve_list – the list of files to retrieve
submit_calc(calc, authinfo, transport=None)¶
Submit a calculation
if no transport is passed, a new transport is opened and then closed within this function. If you want to use an already opened transport, pass it as further parameter. In this case, the transport has to be already open, and must coincide with the transport of the the computer defined by the authinfo.
- calc – the calculation to submit (an instance of the aiida.orm.JobCalculation class)
- authinfo – the authinfo for this calculation.
- transport – if passed, must be an already opened transport. No checks are done on the consistency of the given transport with the transport of the computer defined in the authinfo.
Submit all jobs in the TOSUBMIT state.
Submit jobs in TOSUBMIT status belonging to user and machine as defined in the ‘dbauthinfo’ table.
calls an update for each set of pairs (machine, aiidauser)
Update the states of calculations in WITHSCHEDULER status belonging to user and machine as defined in the ‘dbauthinfo’ table.