atomate2.turbomole.custodian package

Submodules

• atomate2.turbomole.custodian.jobs module
  • TMJob
    • TMJob.dscf()
    • TMJob.jobex()
    • TMJob.postprocess()
    • TMJob.ricc2()
    • TMJob.ridft()
    • TMJob.riper()
    • TMJob.run()
    • TMJob.setup()
    • TMJob.statpt()
• atomate2.turbomole.custodian.validators module
  • JobexGeoOptConvergedValidator
    • JobexGeoOptConvergedValidator.check()
  • NormalEndValidator
    • NormalEndValidator.check()
    • NormalEndValidator.out_file
  • ScfConvergedValidator
    • ScfConvergedValidator.check()
    • ScfConvergedValidator.output_file

Module contents

Custodian jobs in atomate2-turbomole.