aiida_crystal17.calculations.cry_main_immigrant module

plugin to immigrate existing CRYSTAL17 calculation into AiiDa

class aiida_crystal17.calculations.cry_main_immigrant.CryMainImmigrantCalculation(**kwargs)

Bases: aiida_crystal17.calculations.cry_main.CryMainCalculation

Create a CryMainCalculation object that can be used to import old jobs.

This is a sublass of aiida_crystal17.calculations.cry_main.CryMainCalculation with slight modifications to some of the class variables and additional methods that

1. parse the job’s input file to create the calculation’s input nodes that would exist if the calculation were submitted using AiiDa,
2. bypass the functions of the daemon, and prepare the node’s attributes such that all the processes (copying of the files to the repository, results parsing, ect.) can be performed

Note

The keyword arguments of CryMainCalculation are also available.

Parameters:

• remote_workdir (str) – Absolute path to the directory where the job was run. The transport of the computer you link ask input to the calculation is the transport that will be used to retrieve the calculation’s files. Therefore, remote_workdir should be the absolute path to the job’s directory on that computer.
• input_file_name (str) – The file name of the job’s input file.
• output_file_name (str) – The file name of the job’s output file (i.e. the file containing the .out of CRYSTAL17).

create_input_nodes(open_transport, input_file_name=None, output_file_name=None, remote_workdir=None)

prepare_for_retrieval_and_parsing(open_transport)

Tell the daemon that the calculation is computed and ready to be parsed.

Parameters:open_transport – An open instance of the transport class of the calculation’s computer. See the tutorial for more information. aiida.transport.plugins.local.LocalTransport or aiida.transport.plugins.ssh.SshTransport

The next time the daemon updates the status of calculations, it will see this job is in the ‘COMPUTED’ state and will retrieve its output files and parse the results.

If the daemon is not currently running, nothing will happen until it is started again.

This method also stores the calculation and all input nodes. It also copies the original input file to the calculation’s repository folder.

Raises:

• aiida.common.exceptions.InputValidationError – if open_transport is a different type of transport than the computer’s.
• aiida.common.exceptions.InvalidOperation – if open_transport is not open.

set_input_file_name(input_file_name)

Set the file name of the job’s input file (e.g. 'main.d12').

Parameters:input_file_name (str) – The file name of the job’s input file.

set_output_file_name(output_file_name)

Set the file name of the job’s output file (e.g. 'pw.out').

Parameters:output_file_name (str) – The file name of file containing the job’s stdout.

set_remote_workdir(remote_workdir)

Set the job’s remote working directory.

Parameters:remote_workdir (str) – Absolute path of the job’s remote working directory.