atlas.workflows package

Subpackages

• atlas.workflows.datatypes package
  • Submodules
  • atlas.workflows.datatypes.aiida_cli module
  • atlas.workflows.datatypes.image_types module
    • ImagePNGData
      • ImagePNGData.display_image()
  • atlas.workflows.datatypes.mlip module
    • MLIPModelFileData
      • MLIPModelFileData.fields
  • Module contents
• atlas.workflows.dft package
  • Subpackages
    • atlas.workflows.dft.vasp package
      • Submodules
      • atlas.workflows.dft.vasp.aiida_run_vasp_dft_database module
      • Module contents
  • Module contents

Submodules

atlas.workflows.active_learning module

atlas.workflows.aiida_utils module

atlas.workflows.monitors module

Monitors for the ATLAS workflows.

atlas.workflows.monitors.output_monitor(node: CalcJobNode, transport: Transport) → str

Retrieve and inspect files in working directory of job to determine whether the job should be killed.

Parameters:

• node – The node representing the calculation job.

• transport – The transport that can be used to retrieve files from remote

working directory. :returns: A string if the job should be killed, None otherwise.

atlas.workflows.simple_active_learning module

Module contents

Module containing utilities to interact with the workflow tool AiiDA.