Getting started

This page should contain a short guide on what the plugin does and a short example on how to use the plugin.

Installation

Use the following commands to install the plugin:

git clone https://github.com/unkcpz/aiida-ce .
cd aiida-ce
pip install -e .  # also installs aiida, if missing (but not postgres)
#pip install -e .[pre-commit,testing] # install extras for more features
verdi quicksetup  # better to set up a new profile
verdi calculation plugins  # should now show your calclulation plugins

Then use verdi code setup with the ce input plugin to set up an AiiDA code for aiida-ce.

Usage

A quick demo of how to submit a calculation:

verdi daemon start         # make sure the daemon is running
cd examples
verdi run test_submit.py        # submit test calculation
verdi calculation list -a  # check status of calculation

If you have already set up your own aiida_ce code using verdi code setup, you may want to try the following command:

ce-submit  # uses aiida_ce.cli

Available calculations

calcjobaiida_ce.calculations.DiffCalculation

AiiDA calculation plugin wrapping the diff executable. Simple AiiDA plugin wrapper for ‘diffing’ two files.

Inputs:

• code, Code, required – The Code to use for this job.
• file1, SinglefileData, required – First file to be compared.
• file2, SinglefileData, required – Second file to be compared.
• metadata, Namespace
  • call_link_label, (basestring), optional, non_db – The label to use for the CALL link if the process is called by another process.
  • computer, Computer, optional, non_db – When using a “local” code, set the computer on which the calculation should be run.
  • description, (basestring), optional, non_db – Description to set on the process node.
  • dry_run, bool, optional, non_db – When set to True will prepare the calculation job for submission but not actually launch it.
  • label, (basestring), optional, non_db – Label to set on the process node.
  • options, Namespace
    • account, (basestring), optional, non_db – Set the account to use in for the queue on the remote computer
    • append_text, (basestring), optional, non_db – Set the calculation-specific append text, which is going to be appended in the scheduler-job script, just after the code execution
    • custom_scheduler_commands, (basestring), optional, non_db – Set a (possibly multiline) string with the commands that the user wants to manually set for the scheduler. The difference of this option with respect to the prepend_text is the position in the scheduler submission file where such text is inserted: with this option, the string is inserted before any non-scheduler command
    • environment_variables, dict, optional, non_db – Set a dictionary of custom environment variables for this calculation
    • import_sys_environment, bool, optional, non_db – If set to true, the submission script will load the system environment variables
    • input_filename, (basestring), optional, non_db – Filename to which the input for the code that is to be run will be written.
    • max_memory_kb, int, optional, non_db – Set the maximum memory (in KiloBytes) to be asked to the scheduler
    • max_wallclock_seconds, int, optional, non_db – Set the wallclock in seconds asked to the scheduler
    • mpirun_extra_params, (list, tuple), optional, non_db – Set the extra params to pass to the mpirun (or equivalent) command after the one provided in computer.mpirun_command. Example: mpirun -np 8 extra_params[0] extra_params[1] … exec.x
    • output_filename, (basestring), optional, non_db
    • parser_name, (basestring), optional, non_db
    • prepend_text, (basestring), optional, non_db – Set the calculation-specific prepend text, which is going to be prepended in the scheduler-job script, just before the code execution
    • priority, (basestring), optional, non_db – Set the priority of the job to be queued
    • qos, (basestring), optional, non_db – Set the quality of service to use in for the queue on the remote computer
    • queue_name, (basestring), optional, non_db – Set the name of the queue on the remote computer
    • resources, dict, optional, non_db
    • scheduler_stderr, (basestring), optional, non_db – Filename to which the content of stderr of the scheduler will be written.
    • scheduler_stdout, (basestring), optional, non_db – Filename to which the content of stdout of the scheduler will be written.
    • withmpi, bool, optional, non_db – Set the calculation to use mpi
  • store_provenance, bool, optional, non_db – If set to False provenance will not be stored in the database.
• parameters, DiffParameters, required – Command line parameters for diff

Outputs:

• ce, SinglefileData, required – diff between file1 and file2.
• remote_folder, RemoteData, required – Input files necessary to run the process will be stored in this folder node.
• retrieved, FolderData, required – Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in CalcInfo.retrieve_list.