Reference

Calculation classes

calcjobaiida_tbmodels.calculations.eigenvals.EigenvalsCalculation

Calculation class for the ‘tbmodels eigenvals’ command, which computes the eigenvalues from a given tight-binding model.

Inputs:

  • code, Code, required – The Code to use for this job.
  • kpoints, KpointsData, required – Kpoints for which the eigenvalues are calculated.
  • metadata, Namespace
    • 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
      • 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 – 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, (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 – Set the calculation to use mpi
    • store_provenance, bool, optional, non_db – If set to False provenance will not be stored in the database.
  • tb_model, SinglefileData, required – Input model in TBmodels HDF5 format.

Outputs:

  • bands, BandsData, required – The calculated eigenvalues of the model at given k-points.
  • 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.

calcjobaiida_tbmodels.calculations.parse.ParseCalculation

Calculation plugin for the ‘tbmodels parse’ command, which creates a TBmodels tight-binding model from the Wannier90 output.

Inputs:

  • code, Code, required – The Code to use for this job.
  • metadata, Namespace
    • 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
      • 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 – 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, (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 – Set the calculation to use mpi
    • store_provenance, bool, optional, non_db – If set to False provenance will not be stored in the database.
  • pos_kind, Str, optional – Determines how the orbital positions are parsed.
  • wannier_folder, FolderData, required – Folder containing the Wannier90 output data, with prefix ‘wannier90’.

Outputs:

  • 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.
  • tb_model, SinglefileData, required – Output model in TBmodels HDF5 format.

calcjobaiida_tbmodels.calculations.slice.SliceCalculation

Calculation plugin for the ‘tbmodels slice’ command, which re-orders or slices orbitals of a tight-binding model.

Inputs:

  • code, Code, required – The Code to use for this job.
  • metadata, Namespace
    • 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
      • 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 – 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, (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 – Set the calculation to use mpi
    • store_provenance, bool, optional, non_db – If set to False provenance will not be stored in the database.
  • slice_idx, List, required – Indices of the orbitals which are sliced from the model.
  • tb_model, SinglefileData, required – Input model in TBmodels HDF5 format.

Outputs:

  • 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.
  • tb_model, SinglefileData, required – Output model in TBmodels HDF5 format.

calcjobaiida_tbmodels.calculations.symmetrize.SymmetrizeCalculation

Calculation class for the ‘tbmodels symmetrize’ command, which creates a symmetrized tight-binding model from a tight-binding model and symmetry representations.

Inputs:

  • code, Code, required – The Code to use for this job.
  • metadata, Namespace
    • 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
      • 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 – 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, (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 – Set the calculation to use mpi
    • store_provenance, bool, optional, non_db – If set to False provenance will not be stored in the database.
  • symmetries, SinglefileData, required – File containing the symmetries in HDF5 format.
  • tb_model, SinglefileData, required – Input model in TBmodels HDF5 format.

Outputs:

  • 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.
  • tb_model, SinglefileData, required – Output model in TBmodels HDF5 format.

Parser class

class aiida_tbmodels.parsers.model.ModelParser(node)[source]

Parse TBmodels output to a SinglefileData containing the model file.