custodian.cp2k package¶

This package implements various CP2K Jobs and Error Handlers.

Subpackages¶

  • custodian.cp2k.tests package

      * [custodian.cp2k.tests.test_handlers module](custodian.cp2k.tests.test_handlers.md)
    
    
      * [custodian.cp2k.tests.test_jobs module](custodian.cp2k.tests.test_jobs.md)
    
  • 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

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