seamm_exec

• seamm_exec package
  • Submodules
  • seamm_exec.base module
    • Base
      • Base.exec()
      • Base.get_mode_info()
      • Base.ls_format()
      • Base.name
      • Base.run()
  • seamm_exec.bundle_runner module
    • run_seamm_bundle()
  • seamm_exec.computational_environment module
    • computational_environment()
    • expand_hostlist()
    • running_scheduler()
    • scheduler_job_variables()
  • seamm_exec.evaluator module
    • AnalysisError
    • Evaluator
      • Evaluator.cancel()
      • Evaluator.cancelled
      • Evaluator.close()
      • Evaluator.mdi_capable
      • Evaluator.results()
      • Evaluator.submit()
      • Evaluator.topology_key()
    • EvaluatorResult
      • EvaluatorResult.data
      • EvaluatorResult.elapsed
      • EvaluatorResult.energy
      • EvaluatorResult.gradients
      • EvaluatorResult.key
      • EvaluatorResult.ok
      • EvaluatorResult.path
      • EvaluatorResult.reason
      • EvaluatorResult.restored
      • EvaluatorResult.stress
    • Geometry
      • Geometry.n_atoms
    • REQUIRED
    • check_properties()
    • choose_path()
    • mdi_method_and_basis()
    • structure_data()
  • seamm_exec.exec_flowchart module
    • ExecFlowchart
      • ExecFlowchart.run()
    • archive_previous_database()
    • cd
    • comparable_command_line()
    • credential_sections()
    • flowchart_problems()
    • get_job_id()
    • open_datastore()
    • plan_start()
    • previous_directory()
    • resume_requested()
    • run()
    • run_from_jobserver()
  • seamm_exec.iteration module
    • APPENDED_RECORD
    • CE_ENVIRONMENT
    • EVALUATOR_DIRECTORY
    • PARENT_JOB_ENVIRONMENT
    • PROGRAM
    • READ_ENVIRONMENT
    • decode_merge_state()
    • encode_merge_state()
    • export_path()
    • iteration_outcome()
    • iteration_task()
    • merge_citations()
    • merge_database()
    • merge_files()
    • plan_citations()
    • plan_files()
    • resolve()
    • run_flowchart_path()
  • seamm_exec.local module
    • Local
      • Local.exec()
      • Local.name
  • seamm_exec.local_pool module
    • LocalPool
      • LocalPool.cancel()
      • LocalPool.capacity()
      • LocalPool.config_for()
      • LocalPool.fetch()
      • LocalPool.has_program()
      • LocalPool.name
      • LocalPool.reattach()
      • LocalPool.status()
      • LocalPool.submit()
      • LocalPool.wait()
      • LocalPool.wake()
  • seamm_exec.partial_outputs module
    • Copier
      • Copier.copy()
      • Copier.remove()
      • Copier.start()
      • Copier.stop()
    • DEFAULT_INTERVAL
    • MAX_BYTES
    • SUFFIX
    • copy_all()
    • interval()
  • seamm_exec.resolve module
    • available()
    • has_resolver()
    • read_config()
    • register()
    • resolve()
    • resolvers()
  • seamm_exec.scheduler_backend module
    • QueueFull
    • SchedulerBackend
      • SchedulerBackend.abandon()
      • SchedulerBackend.adopt()
      • SchedulerBackend.bundles
      • SchedulerBackend.cancel()
      • SchedulerBackend.check()
      • SchedulerBackend.fetch()
      • SchedulerBackend.forget()
      • SchedulerBackend.from_target()
      • SchedulerBackend.reason()
      • SchedulerBackend.relative()
      • SchedulerBackend.room()
      • SchedulerBackend.shared
      • SchedulerBackend.status()
      • SchedulerBackend.submit()
      • SchedulerBackend.timed_out()
      • SchedulerBackend.wait()
      • SchedulerBackend.where()
    • parse_id()
    • remote_name()
  • seamm_exec.seamm_exec module
    • canvas()
  • seamm_exec.targets module
    • find_target()
    • write_target()
  • seamm_exec.task_worker module
    • The SEAMM mode
    • main()
    • run_bundle()
  • seamm_exec.tasks module
    • Manifest
      • Manifest.flush()
      • Manifest.get()
      • Manifest.save()
      • Manifest.update()
    • Resources
      • Resources.account
      • Resources.cpus_per_task
      • Resources.mem_per_cpu
      • Resources.ngpus
      • Resources.nodes
      • Resources.ntasks
      • Resources.partition
      • Resources.qos
      • Resources.walltime
    • Task
      • Task.cmd
      • Task.config
      • Task.digest()
      • Task.directory
      • Task.env
      • Task.estimate_source
      • Task.estimated_seconds
      • Task.files
      • Task.fingerprint
      • Task.in_situ
      • Task.input_data
      • Task.keep
      • Task.key
      • Task.program
      • Task.resources
      • Task.return_files
      • Task.shell
      • Task.success_text
      • Task.target
    • TaskBackend
      • TaskBackend.cancel()
      • TaskBackend.fetch()
      • TaskBackend.name
      • TaskBackend.status()
      • TaskBackend.submit()
    • TaskResult
      • TaskResult.archive
      • TaskResult.attempts
      • TaskResult.code
      • TaskResult.directory
      • TaskResult.files
      • TaskResult.finished
      • TaskResult.from_raw()
      • TaskResult.history
      • TaskResult.in_situ
      • TaskResult.key
      • TaskResult.ok
      • TaskResult.path()
      • TaskResult.raw
      • TaskResult.read()
      • TaskResult.reason
      • TaskResult.restored
      • TaskResult.returncode
      • TaskResult.run_directory
      • TaskResult.started
      • TaskResult.state
      • TaskResult.stderr
      • TaskResult.stdout
      • TaskResult.timed_out
    • TaskSet
      • TaskSet.add()
      • TaskSet.backend
      • TaskSet.cancel()
      • TaskSet.cancelled
      • TaskSet.capacity()
      • TaskSet.local
      • TaskSet.marker_directory()
      • TaskSet.route()
      • TaskSet.run()
      • TaskSet.summary()
      • TaskSet.task_directory()
      • TaskSet.tasks_directory
    • WORKER_SCRIPT
    • run_task()
  • seamm_exec.testing module
    • WATER_STEP
    • fake_program()
    • find_program()
    • install_water_step()
    • run_spec()
    • table_value()
  • seamm_exec.timing module
    • COMMON_COLUMNS
    • DEFAULT_DIRECTORY
    • LOCK_WAIT
    • MAX_BYTES
    • NEIGHBOUR_RADIUS
    • NEIGHBOUR_SAMPLE
    • SCHEMA
    • append_timing()
    • machine_class()
    • neighbour_count()
    • pending_directory()
    • pending_paths()
    • read_timings()
    • record_task_timing()
    • record_timing()
    • structure_descriptors()
    • task_wall_seconds()
    • timing_path()
  • seamm_exec.timing_benchmark module
    • build_flowchart()
    • build_spec()
    • declarations()
    • main()
    • performance_cores()
    • run()
  • seamm_exec.timing_check module
    • CALCULATION_COLUMNS
    • DIFFERENT
    • LIMIT
    • SAME
    • check()
    • parse_since()
    • report()
  • seamm_exec.timing_model module
    • CORES_SIZE_CORRELATION
    • EXTRAPOLATION
    • FALLBACK_SPECS
    • FLAG_MIN_CONTRASTS
    • FLAG_MIN_ROWS
    • FLAG_RIDGE
    • FLAG_UNKNOWN_SPREAD
    • MACHINE_SHRINK
    • MODELS_SUBDIR
    • MODEL_VERSION
    • PAIRED_MIN_GROUPS
    • PARALLEL_FRACTIONS
    • QUANTILES
    • REFIT_DAYS
    • REFIT_GROWTH
    • SETUP_CANDIDATES
    • Spec
      • Spec.default_alpha
      • Spec.flags
      • Spec.from_dict()
      • Spec.klass
      • Spec.multiplier
      • Spec.setup_by
      • Spec.size
      • Spec.slope_by
      • Spec.task
      • Spec.to_dict()
      • Spec.units
    • WEIGHT_POWER
    • estimate()
    • fit()
    • flag_tokens()
    • load_model()
    • load_rows()
    • load_spec()
    • main()
    • missing_sizes()
    • model_path()
    • models_directory()
    • predict()
    • records_state()
    • refresh_if_stale()
    • report_text()
    • save_model()
    • spec_path()
    • write_spec()
  • Module contents
    • get_executor()