custodian.cp2k package

This package implements various CP2K Jobs and Error Handlers.

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