custodian package

Custodian is a simple, robust and flexible just-in-time (JIT) job management framework written in Python.

Subpackages

• custodian.ansible package
  • Subpackages
    • custodian.ansible.tests package ```none
      • custodian.ansible.tests.test_interpreter module ```
    • custodian.ansible.actions module
      • DictActions
        • DictActions.add_to_set()
        • DictActions.inc()
        • DictActions.pop()
        • DictActions.pull()
        • DictActions.pull_all()
        • DictActions.push()
        • DictActions.push_all()
        • DictActions.rename()
        • DictActions.set()
        • DictActions.unset()
      • FileActions
        • FileActions.file_copy()
        • FileActions.file_create()
        • FileActions.file_delete()
        • FileActions.file_modify()
        • FileActions.file_move()
      • get_nested_dict()
    • custodian.ansible.interpreter module
      • Modder
        • Modder.modify()
        • Modder.modify_object()
• custodian.cli package ```none

  • custodian.cli.converge_geometry module

    • do_run()

    • get_runs()

  • custodian.cli.converge_kpoints module

    • do_run()

    • get_runs()

    • main()

  • custodian.cli.cstdn module

    • main()

    • print_example()

    • run()

  • custodian.cli.run_nwchem module

    • do_run()

    • main()

  • custodian.cli.run_vasp module

    • do_run()

    • get_jobs()

    • load_class()

    • main() ```

• custodian.cp2k package
  • Subpackages
    • custodian.cp2k.tests package ```none

      • custodian.cp2k.tests.test_handlers module

      • custodian.cp2k.tests.test_jobs module ```

    • custodian.cp2k.handlers module
    • custodian.cp2k.interpreter module
      • Cp2kModder
        • Cp2kModder.apply_actions()
    • custodian.cp2k.jobs module
      • Cp2kJob
        • Cp2kJob.double_job()
        • Cp2kJob.gga_static_to_hybrid()
        • Cp2kJob.postprocess()
        • Cp2kJob.pre_screen_hybrid()
        • Cp2kJob.run()
        • Cp2kJob.setup()
        • Cp2kJob.terminate()
    • custodian.cp2k.utils module
      • activate_diag()
      • activate_ot()
      • can_use_ot()
      • cleanup_input()
      • get_conv()
      • restart()
      • tail()
    • custodian.cp2k.validators module
      • Cp2kOutputValidator
        • Cp2kOutputValidator.check()
        • Cp2kOutputValidator.exit
        • Cp2kOutputValidator.kill
        • Cp2kOutputValidator.no_children
      • Cp2kValidator
        • Cp2kValidator.check()
        • Cp2kValidator.exit
        • Cp2kValidator.kill
        • Cp2kValidator.no_children
• custodian.feff package
  • Subpackages
    • custodian.feff.tests package ```none

      • custodian.feff.tests.test_handler module

      • custodian.feff.tests.test_jobs module ```

    • custodian.feff.handlers module
      • UnconvergedErrorHandler
        • UnconvergedErrorHandler.check()
        • UnconvergedErrorHandler.correct()
        • UnconvergedErrorHandler.is_monitor
    • custodian.feff.interpreter module
      • FeffModder
        • FeffModder.apply_actions()
    • custodian.feff.jobs module
      • FeffJob
        • FeffJob.postprocess()
        • FeffJob.run()
        • FeffJob.setup()
• custodian.lobster package
  • Subpackages
    • custodian.lobster.tests package ```none

      • custodian.lobster.tests.test_handlers module

      • custodian.lobster.tests.test_jobs module ```

    • custodian.lobster.handlers module
      • ChargeSpillingValidator
        • ChargeSpillingValidator.check()
      • EnoughBandsValidator
        • EnoughBandsValidator.check()
      • LobsterFilesValidator
        • LobsterFilesValidator.check()
    • custodian.lobster.jobs module
      • LobsterJob
        • LobsterJob.postprocess()
        • LobsterJob.run()
        • LobsterJob.setup()
• custodian.nwchem package
  • Subpackages
    • custodian.nwchem.tests package ```none
      • custodian.nwchem.tests.test_handlers module ```
    • custodian.nwchem.handlers module
      • NwchemErrorHandler
        • NwchemErrorHandler.check()
        • NwchemErrorHandler.correct()
    • custodian.nwchem.jobs module
      • NwchemJob
        • NwchemJob.postprocess()
        • NwchemJob.run()
        • NwchemJob.setup()
• custodian.qchem package
  • Subpackages
    • custodian.qchem.tests package ```none

      • custodian.qchem.tests.test_handlers module

      • custodian.qchem.tests.test_job_handler_interaction module

      • custodian.qchem.tests.test_jobs module ```

    • custodian.qchem.handlers module
    • custodian.qchem.jobs module
    • custodian.qchem.utils module
      • perturb_coordinates()
      • vector_list_diff()
• custodian.vasp package
  • Subpackages
    • custodian.vasp.tests package ```none

      • custodian.vasp.tests.conftest module

      • custodian.vasp.tests.test_handlers module

      • custodian.vasp.tests.test_jobs module

      • custodian.vasp.tests.test_validators module ```

    • custodian.vasp.handlers module
      • AliasingErrorHandler
        • AliasingErrorHandler.check()
        • AliasingErrorHandler.correct()
        • AliasingErrorHandler.error_msgs
        • AliasingErrorHandler.is_monitor
      • CheckpointHandler
        • CheckpointHandler.check()
        • CheckpointHandler.correct()
        • CheckpointHandler.is_monitor
        • CheckpointHandler.is_terminating
      • DriftErrorHandler
        • DriftErrorHandler.check()
        • DriftErrorHandler.correct()
      • FrozenJobErrorHandler
        • FrozenJobErrorHandler.check()
        • FrozenJobErrorHandler.correct()
        • FrozenJobErrorHandler.is_monitor
      • IncorrectSmearingHandler
        • IncorrectSmearingHandler.check()
        • IncorrectSmearingHandler.correct()
        • IncorrectSmearingHandler.is_monitor
      • LargeSigmaHandler
        • LargeSigmaHandler.check()
        • LargeSigmaHandler.correct()
        • LargeSigmaHandler.is_monitor
      • LrfCommutatorHandler
        • LrfCommutatorHandler.check()
        • LrfCommutatorHandler.correct()
        • LrfCommutatorHandler.error_msgs
        • LrfCommutatorHandler.is_monitor
      • MeshSymmetryErrorHandler
        • MeshSymmetryErrorHandler.check()
        • MeshSymmetryErrorHandler.correct()
        • MeshSymmetryErrorHandler.is_monitor
      • NonConvergingErrorHandler
        • NonConvergingErrorHandler.check()
        • NonConvergingErrorHandler.correct()
        • NonConvergingErrorHandler.from_dict()
        • NonConvergingErrorHandler.is_monitor
      • PositiveEnergyErrorHandler
        • PositiveEnergyErrorHandler.check()
        • PositiveEnergyErrorHandler.correct()
        • PositiveEnergyErrorHandler.is_monitor
      • PotimErrorHandler
        • PotimErrorHandler.check()
        • PotimErrorHandler.correct()
        • PotimErrorHandler.is_monitor
      • ScanMetalHandler
        • ScanMetalHandler.check()
        • ScanMetalHandler.correct()
        • ScanMetalHandler.is_monitor
      • StdErrHandler
        • StdErrHandler.check()
        • StdErrHandler.correct()
        • StdErrHandler.error_msgs
        • StdErrHandler.is_monitor
      • StoppedRunHandler
        • StoppedRunHandler.check()
        • StoppedRunHandler.correct()
        • StoppedRunHandler.is_monitor
        • StoppedRunHandler.is_terminating
      • UnconvergedErrorHandler
        • UnconvergedErrorHandler.check()
        • UnconvergedErrorHandler.correct()
        • UnconvergedErrorHandler.is_monitor
      • VaspErrorHandler
        • VaspErrorHandler.check()
        • VaspErrorHandler.correct()
        • VaspErrorHandler.error_msgs
        • VaspErrorHandler.is_monitor
      • WalltimeHandler
        • WalltimeHandler.check()
        • WalltimeHandler.correct()
        • WalltimeHandler.is_monitor
        • WalltimeHandler.is_terminating
        • WalltimeHandler.raises_runtime_error
    • custodian.vasp.interpreter module
      • VaspModder
        • VaspModder.apply_actions()
    • custodian.vasp.jobs module
      • GenerateVaspInputJob
        • GenerateVaspInputJob.postprocess()
        • GenerateVaspInputJob.run()
        • GenerateVaspInputJob.setup()
      • VaspJob
        • VaspJob.constrained_opt_run()
        • VaspJob.double_relaxation_run()
        • VaspJob.full_opt_run()
        • VaspJob.metagga_opt_run()
        • VaspJob.postprocess()
        • VaspJob.run()
        • VaspJob.setup()
        • VaspJob.terminate()
      • VaspNEBJob
        • VaspNEBJob.postprocess()
        • VaspNEBJob.run()
        • VaspNEBJob.setup()
    • custodian.vasp.validators module
      • VaspAECCARValidator
        • VaspAECCARValidator.check()
      • VaspFilesValidator
        • VaspFilesValidator.check()
      • VaspNpTMDValidator
        • VaspNpTMDValidator.check()
      • VasprunXMLValidator
        • VasprunXMLValidator.check()
      • check_broken_chgcar()
• custodian.custodian module
  • Custodian
    • Custodian.LOG_FILE
    • Custodian.from_spec()
    • Custodian.run()
    • Custodian.run_interrupted()
  • CustodianError
  • ErrorHandler
    • ErrorHandler.check()
    • ErrorHandler.correct()
    • ErrorHandler.is_monitor
    • ErrorHandler.is_terminating
    • ErrorHandler.max_num_corrections
    • ErrorHandler.n_applied_corrections
    • ErrorHandler.raise_on_max
    • ErrorHandler.raises_runtime_error
  • Job
    • Job.name
    • Job.postprocess()
    • Job.run()
    • Job.setup()
    • Job.terminate()
  • MaxCorrectionsError
  • MaxCorrectionsPerHandlerError
  • MaxCorrectionsPerJobError
  • NonRecoverableError
  • ReturnCodeError
  • ValidationError
  • Validator
    • Validator.check()
• custodian.utils module
  • backup()
  • get_execution_host_info()