Workflows

workchainaiida_cp2k.workchains.base.Cp2kBaseWorkChain

Workchain to run a CP2K calculation with automated error handling and restarts.

Inputs:

• clean_workdir, Bool, optional – If True, work directories of all called calculation will be cleaned at the end of execution.
• cp2k, Namespace
  Namespace Ports

  • code, Code, required – The Code to use for this job.
  • file, Namespace – additional input files
  • metadata, Namespace
    Namespace Ports

    • call_link_label, (str), 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, (str), 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, (str), optional, non_db – Label to set on the process node.
    • options, Namespace
      Namespace Ports

      • account, (str), optional, non_db – Set the account to use in for the queue on the remote computer
      • append_text, (str), 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, (str), 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, (str), optional, non_db
      • 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, (str), optional, non_db
      • parser_name, (str), optional, non_db
      • prepend_text, (str), 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, (str), optional, non_db – Set the priority of the job to be queued
      • qos, (str), optional, non_db – Set the quality of service to use in for the queue on the remote computer
      • queue_name, (str), optional, non_db – Set the name of the queue on the remote computer
      • resources, dict, required, non_db – Set the dictionary of resources to be used by the scheduler plugin, like the number of nodes, cpus etc. This dictionary is scheduler-plugin dependent. Look at the documentation of the scheduler for more details.
      • scheduler_stderr, (str), optional, non_db – Filename to which the content of stderr of the scheduler will be written.
      • scheduler_stdout, (str), optional, non_db – Filename to which the content of stdout of the scheduler will be written.
      • withmpi, bool, optional, non_db
    • store_provenance, bool, optional, non_db – If set to False provenance will not be stored in the database.
  • parameters, Dict, required – the input parameters
  • parent_calc_folder, RemoteData, optional – remote folder used for restarts
  • resources, dict, optional – special settings
  • settings, Dict, optional – additional input parameters
  • structure, StructureData, optional – the main input structure
• max_iterations, Int, optional – Maximum number of iterations the work chain will restart the calculation to finish successfully.
• metadata, Namespace
  Namespace Ports

  • call_link_label, (str), optional, non_db – The label to use for the CALL link if the process is called by another process.
  • description, (str), optional, non_db – Description to set on the process node.
  • label, (str), optional, non_db – Label to set on the process node.
  • store_provenance, bool, optional, non_db – If set to False provenance will not be stored in the database.

Outputs:

• output_bands, BandsData, optional – optional band structure
• output_parameters, Dict, required – the results of the calculation
• output_structure, StructureData, optional – optional relaxed structure
• 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.