autojob

• autojob package
  • Subpackages
    • autojob.bases package
      • Submodules
      • autojob.bases.analysis_base module
      • autojob.bases.harvester_base module
      • autojob.bases.task_base module
    • autojob.coordinator package
      • Subpackages
      • Submodules
      • autojob.coordinator.classification module
      • autojob.coordinator.coordinator module
      • autojob.coordinator.espresso module
      • autojob.coordinator.filters module
      • autojob.coordinator.gaussian module
      • autojob.coordinator.job module
      • autojob.coordinator.parameters module
      • autojob.coordinator.validation module
      • autojob.coordinator.vasp module
    • autojob.harvest package
      • Subpackages
      • Submodules
      • autojob.harvest.archive module
      • autojob.harvest.harvest module
      • autojob.harvest.mechanism module
      • autojob.harvest.patch module
    • autojob.next package
      • add_item_to_parent()
      • carry_over_files()
      • clean_up_task()
      • create_next_step()
      • create_task_group_tree()
      • create_task_tree()
      • finalize_task()
      • initialize_task()
      • submit_new_task()
      • substitute_context()
      • Submodules
      • autojob.next.advance module
      • autojob.next.restart module
    • autojob.tasks namespace
      • Submodules
      • autojob.tasks.calculation module
      • autojob.tasks.md module
      • autojob.tasks.mh module
      • autojob.tasks.scan module
      • autojob.tasks.task module
      • autojob.tasks.vibration module
    • autojob.utils package
      • alphanum_key()
      • alphanum_sort()
      • get_slurm_job_id()
      • get_uri()
      • iter_to_native()
      • parse_job_stats_file()
      • val_to_native()
      • Submodules
      • autojob.utils.atoms module
      • autojob.utils.cli module
      • autojob.utils.files module
      • autojob.utils.optimize module
      • autojob.utils.parsing module
      • autojob.utils.schemas module
      • autojob.utils.templates module
      • autojob.utils.vasp module
  • Submodules
  • autojob.hpc module
    • JobState
      • JobState.BOOT_FAIL
      • JobState.CANCELLED
      • JobState.COMPLETED
      • JobState.DEADLINE
      • JobState.FAILED
      • JobState.NODE_FAIL
      • JobState.OUT_OF_MEMORY
      • JobState.PENDING
      • JobState.PREEMPTED
      • JobState.REQUEUED
      • JobState.RESIZING
      • JobState.REVOKED
      • JobState.RUNNING
      • JobState.SUSPENDED
      • JobState.TIMEOUT
      • JobState.UNKNOWN
    • Partition
      • Partition.BIGMEM
      • Partition.CPU2013
      • Partition.CPU2017_BF05
      • Partition.CPU2019
      • Partition.CPU2019_BF05
      • Partition.CPU2021
      • Partition.CPU2021_BF05
      • Partition.CPU2021_BF24
      • Partition.CPU2022
      • Partition.CPU2022_BF24
      • Partition.CPU2023
      • Partition.GPU_V100
      • Partition.LATTICE
      • Partition.PARALLEL
      • Partition.RAZI
      • Partition.SINGLE
      • Partition.cluster_name
      • Partition.cpus_per_node
      • Partition.gpu
      • Partition.max_mem_per_node
      • Partition.nodes
      • Partition.time_limit
    • ScheduledMixin
      • ScheduledMixin.scheduler_inputs
      • ScheduledMixin.scheduler_outputs
    • SchedulerInputs
      • SchedulerInputs.account
      • SchedulerInputs.check_inputs()
      • SchedulerInputs.cpus_per_task
      • SchedulerInputs.extract_scheduler_inputs()
      • SchedulerInputs.from_directory()
      • SchedulerInputs.job_name
      • SchedulerInputs.mail_type
      • SchedulerInputs.mail_user
      • SchedulerInputs.mem
      • SchedulerInputs.mem_per_cpu
      • SchedulerInputs.model_config
      • SchedulerInputs.nodes
      • SchedulerInputs.ntasks_per_node
      • SchedulerInputs.partitions
      • SchedulerInputs.serialize_mail_type()
      • SchedulerInputs.serialize_partitions()
      • SchedulerInputs.time
      • SchedulerInputs.update_values()
      • SchedulerInputs.validate_mail_type()
      • SchedulerInputs.validate_partitions()
    • SchedulerOutputs
      • SchedulerOutputs.elapsed
      • SchedulerOutputs.from_directory()
      • SchedulerOutputs.idle_time
      • SchedulerOutputs.job_id
      • SchedulerOutputs.max_rss
      • SchedulerOutputs.model_config
      • SchedulerOutputs.nodes
      • SchedulerOutputs.partition
      • SchedulerOutputs.state
      • SchedulerOutputs.validate_job_state()
    • get_scheduler_command()
    • serialize_memory()
    • serialize_time()
    • validate_memory()
    • validate_time()
  • autojob.legacy module
    • StudyType
      • StudyType.ADSORPTION
      • StudyType.DEFAULT
      • StudyType.MECHANISM
      • StudyType.SENSITIVITY
      • StudyType.is_implemented()
  • autojob.parametrizations module
    • VariableReference
      • VariableReference.evaluate()
      • VariableReference.set_input_value()
    • create_parametrization()
    • getattrpath()
  • autojob.plugins module
    • discover_analysis_plugins()
    • discover_harvester_plugins()
    • discover_task_plugins()
    • get_analysis()
    • get_harvester()
    • get_task_class()
    • register_plugin()
  • autojob.settings module
    • AutojobSettings
      • AutojobSettings.ARCHIVE_FILE
      • AutojobSettings.CALCULATION_SCRIPT_TEMPLATE
      • AutojobSettings.DEFAULT_CALCULATION_SCRIPT_FILE
      • AutojobSettings.DEFAULT_TASK
      • AutojobSettings.DEFAULT_TASK_SCRIPT_FILE
      • AutojobSettings.INPUTS_FILE
      • AutojobSettings.INPUT_ATOMS_FILE
      • AutojobSettings.LEGACY_MODE
      • AutojobSettings.LOG_FILE
      • AutojobSettings.LOG_LEVEL
      • AutojobSettings.OUTPUT_ATOMS_FILE
      • AutojobSettings.PARAMETRIZATION_FILE
      • AutojobSettings.RECORD_FILE
      • AutojobSettings.SCHEDULER
      • AutojobSettings.SCHEDULER_STATS_FILE
      • AutojobSettings.STRICT_MODE
      • AutojobSettings.STUDY_GROUP_METADATA_FILE
      • AutojobSettings.STUDY_METADATA_FILE
      • AutojobSettings.TASK_GROUP_METADATA_FILE
      • AutojobSettings.TASK_METADATA_FILE
      • AutojobSettings.TASK_SCRIPT_TEMPLATE
      • AutojobSettings.TEMPLATE_DIR
      • AutojobSettings.VASP_KEEP_DOS
      • AutojobSettings.WORKFLOW_FILE
      • AutojobSettings.configure_logging()
      • AutojobSettings.model_config
      • AutojobSettings.settings_customise_sources()
      • AutojobSettings.validate_log_level()
  • autojob.study module
    • Study
      • Study.date_created
      • Study.from_directory()
      • Study.model_config
      • Study.name
      • Study.notes
      • Study.serialize_date_created()
      • Study.serialize_tasks()
      • Study.study_group_id
      • Study.study_id
      • Study.tasks
      • Study.to_directory()
  • autojob.study_group module
    • StudyGroup
      • StudyGroup.date_created
      • StudyGroup.from_directory()
      • StudyGroup.model_config
      • StudyGroup.name
      • StudyGroup.notes
      • StudyGroup.serialize_studies()
      • StudyGroup.studies
      • StudyGroup.study_group_id
      • StudyGroup.to_directory()
  • autojob.workflow module
    • Step
      • Step.model_config
      • Step.parametrizations
      • Step.progression
      • Step.task_class
      • Step.workflow_step_id
    • Workflow
      • Workflow.from_directory()
      • Workflow.get_next_steps()
      • Workflow.get_predecessors()