Index

Symbols

---no-recursive autojob-restart command line option, [1] --archive-mode autojob-harvest command line option --atomic autojob-harvest command line option --auto-restart autojob-restart command line option --blacklist autojob-harvest command line option --buffer autojob-init command line option --calc-mod autojob-restart command line option --carry-over autojob-restart command line option --config autojob-restart command line option, [1] --dest autojob-harvest command line option, [1] --file-size-limit autojob-restart command line option, [1] --filename autojob-harvest command line option --frequency autojob-init command line option --log-file autojob command line option --log-level autojob command line option --no-auto-restart autojob-restart command line option --no-submit autojob-restart command line option, [1] --no-time-stamp autojob-harvest command line option --no-use-cache autojob-harvest command line option --path autojob-harvest command line option autojob-restart command line option, [1] --quiet autojob command line option --recursive autojob-restart command line option, [1] --relaxed autojob-harvest command line option

--sched-mod autojob-restart command line option --strict autojob-harvest command line option --submit autojob-restart command line option, [1] --template-dir autojob-harvest command line option --time-source autojob-init command line option --time-stamp autojob-harvest command line option --use-cache autojob-harvest command line option --verbose autojob command line option autojob-restart command line option, [1] --version autojob command line option --whitelist autojob-harvest command line option -a autojob-restart command line option -b autojob-init command line option -c autojob-restart command line option -f autojob-init command line option -L autojob-restart command line option -p autojob-restart command line option, [1] -q autojob command line option -R autojob-restart command line option, [1] -S autojob-restart command line option, [1] -t autojob-init command line option -V autojob command line option -v autojob command line option autojob-restart command line option, [1]

A

ABCEnumMeta (class in autojob.coordinator.classification) ABINIT (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) account (autojob.coordinator.gui.job_submission.JobSubmissionParameters attribute) (autojob.hpc.SchedulerInputs attribute) ACE (autojob.coordinator.parameters.CalculatorType attribute) add_calc_params() (autojob.coordinator.gui.summary.JobSummaryFrame method) add_children() (autojob.coordinator.gui.submission_configuration.SpecButton method) add_from_listbox() (autojob.coordinator.gui.submission_configuration.SpecButton method) add_from_treeview() (autojob.coordinator.gui.submission_configuration.SpecButton method) add_item_to_parent() (in module autojob.next) add_parameter_values() (autojob.coordinator.gui.parameter_selection.ParameterPanel method) add_partitions() (autojob.coordinator.gui.job_submission.PartitionPanel method) add_spec() (autojob.coordinator.gui.submission_configuration.SpecButton method) add_specs_to_group() (autojob.coordinator.gui.submission_configuration.AddToGroupFrame method) add_structures() (autojob.coordinator.gui.groups.StructureGroup method) (autojob.coordinator.gui.structure_selection.StructureSelectionFrame method) add_structures_to_group() (autojob.coordinator.gui.structure_selection.GroupButtonFrame method) add_subcommands() (in module autojob.cli.main) add_subm_params() (autojob.coordinator.gui.summary.JobSummaryFrame method) add_tabs_to_notebook() (autojob.coordinator.gui.gui.GUI method) add_values() (autojob.coordinator.gui.groups.CalculationParameterGroup method) AddToGroupFrame (class in autojob.coordinator.gui.submission_configuration) adsorbates (autojob.coordinator.coordinator.Coordinator property) ADSORPTION (autojob.coordinator.classification.StudyType attribute) (autojob.legacy.StudyType attribute) adsorption_groups (autojob.coordinator.coordinator.Coordinator property) adsorption_jobs (autojob.coordinator.coordinator.Coordinator property) advance() (in module autojob.next.advance) aggregate_mechanism_data() (in module autojob.harvest.mechanism) AIMS (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) allowed_types (autojob.coordinator.job.CalculationParameter property) (autojob.coordinator.parameters.CalculatorParameter property) alphanum_key() (in module autojob.coordinator.validation) (in module autojob.utils) alphanum_sort() (in module autojob.coordinator.validation) (in module autojob.utils) AMBER (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) AnalysisBase (class in autojob.bases.analysis_base) apply() (autojob.coordinator.filters.Filter method) (autojob.harvest.patch.Patch method) apply_comp_hydrogen_model() (autojob.harvest.mechanism.ElectrochemicalState method) ar_panel (autojob.coordinator.gui.job_submission.JobSubmissionPanels attribute) archive() (in module autojob.harvest.archive) archive_csv() (in module autojob.harvest.archive) ARCHIVE_FILE (autojob.settings.AutojobSettings attribute) archive_json() (in module autojob.harvest.archive) as_dict() (autojob.coordinator.job.Job method) (autojob.coordinator.job.JobStats method) (autojob.coordinator.parameters.MappingParameter method) (autojob.coordinator.parameters.NumberMappingParameter method) (autojob.coordinator.parameters.NumberParameter method) (autojob.coordinator.parameters.NumberSequenceParameter method) (autojob.coordinator.parameters.SequenceParameter method) as_flat_dict() (autojob.coordinator.job.Job method) ASAP (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) ase_calculator (autojob.coordinator.coordinator.Coordinator property) atoms_as_dict() (in module autojob.utils.schemas) atoms_filename (autojob.bases.task_base.TaskInputsBase attribute) atoms_from_dict() (in module autojob.utils.schemas) auto_restart (autojob.bases.task_base.TaskInputsBase attribute) autojob module autojob command line option --log-file --log-level --quiet --verbose --version -q -V -v autojob-harvest command line option --archive-mode --atomic --blacklist --dest, [1] --filename --no-time-stamp --no-use-cache --path --relaxed --strict --template-dir --time-stamp --use-cache --whitelist TEMPLATE autojob-init command line option --buffer --frequency --time-source -b -f -t SCRIPT autojob-restart command line option ---no-recursive, [1] --auto-restart --calc-mod --carry-over --config, [1] --file-size-limit, [1] --no-auto-restart --no-submit, [1] --path, [1] --recursive, [1] --sched-mod --submit, [1] --verbose, [1] -a -c -L -p, [1] -R, [1] -S, [1] -v, [1]

autojob.bases module autojob.bases.analysis_base module autojob.bases.harvester_base module autojob.bases.task_base module autojob.cli module autojob.cli.init module autojob.cli.main module autojob.cli.run module autojob.cli.utils module autojob.coordinator module autojob.coordinator.classification module autojob.coordinator.cli module autojob.coordinator.coordinator module autojob.coordinator.espresso module autojob.coordinator.filters module autojob.coordinator.gaussian module autojob.coordinator.gui module autojob.coordinator.gui.groups module autojob.coordinator.gui.gui module autojob.coordinator.gui.job_submission module autojob.coordinator.gui.parameter_selection module autojob.coordinator.gui.structure_selection module autojob.coordinator.gui.study_configuration module autojob.coordinator.gui.submission_configuration module autojob.coordinator.gui.summary module autojob.coordinator.gui.widgets module autojob.coordinator.job module autojob.coordinator.parameters module autojob.coordinator.validation module autojob.coordinator.vasp module autojob.harvest module autojob.harvest.archive module autojob.harvest.cli module autojob.harvest.harvest module autojob.harvest.mechanism module autojob.harvest.patch module autojob.hpc module autojob.legacy module autojob.next module autojob.next.advance module autojob.next.restart module autojob.parametrizations module autojob.plugins module autojob.settings module autojob.study module autojob.study_group module autojob.utils module autojob.utils.atoms module autojob.utils.cli module autojob.utils.files module autojob.utils.parsing module autojob.utils.schemas module autojob.utils.templates module autojob.utils.vasp module autojob.workflow module AutoRestartPanel (class in autojob.coordinator.gui.job_submission)

B

BIGMEM (autojob.hpc.Partition attribute) BOOT_FAIL (autojob.hpc.JobState attribute)

build_job_graph() (in module autojob.harvest.mechanism) build_metadata_patches() (in module autojob.harvest.patch) ButtonFrame (class in autojob.coordinator.gui.submission_configuration)

C

calc_param_from() (autojob.coordinator.coordinator.Coordinator method) calc_param_values_for() (autojob.coordinator.coordinator.Coordinator method) calc_params (autojob.coordinator.coordinator.Coordinator property) (autojob.coordinator.gui.parameter_selection.ParameterSelectionTab property) calc_params_for() (autojob.coordinator.coordinator.Coordinator method) CALCULATION_SCRIPT_TEMPLATE (autojob.settings.AutojobSettings attribute) calculation_summary (autojob.coordinator.gui.summary.SummaryFrames attribute) calculation_type (autojob.coordinator.coordinator.Coordinator property) CalculationPanel (class in autojob.coordinator.gui.study_configuration) CalculationParameter (class in autojob.coordinator.job) CalculationParameterGroup (class in autojob.coordinator.gui.groups) CalculationSummaryFrame (class in autojob.coordinator.gui.summary) CalculationType (class in autojob.coordinator.classification) calculator_summary (autojob.coordinator.gui.summary.SummaryFrames attribute) calculator_type (autojob.coordinator.coordinator.Coordinator property) CalculatorPanel (class in autojob.coordinator.gui.study_configuration) CalculatorParameter (class in autojob.coordinator.parameters) CalculatorSummaryFrame (class in autojob.coordinator.gui.summary) CalculatorType (class in autojob.coordinator.classification) (class in autojob.coordinator.parameters) CANCELLED (autojob.hpc.JobState attribute) carry_over_files() (in module autojob.next) CASTEP (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) change_parameter_panel() (autojob.coordinator.gui.parameter_selection.ParameterSelectionCombobox method) check_inputs() (autojob.hpc.SchedulerInputs method) check_job_status() (in module autojob.utils.files) clean_up_task() (in module autojob.next) clear_items() (autojob.coordinator.gui.submission_configuration.ButtonFrame method) clear_listbox() (autojob.coordinator.gui.widgets.ListboxFrame method) clear_parameter_values() (autojob.coordinator.gui.parameter_selection.ParameterPanel method) clear_partitions() (autojob.coordinator.gui.job_submission.PartitionPanel method) clear_structures() (autojob.coordinator.gui.structure_selection.StructureSelectionFrame method) clear_structures_from_group() (autojob.coordinator.gui.structure_selection.GroupViewFrame method) clear_treeview() (autojob.coordinator.gui.widgets.TreeviewFrame method) cluster_name (autojob.hpc.Partition property) COMPLETED (autojob.hpc.JobState attribute) completion (autojob.coordinator.gui.summary.SummaryFrames attribute) complexes (autojob.coordinator.coordinator.Coordinator property) configure_logging() (autojob.settings.AutojobSettings method) (in module autojob.cli.utils) configure_rbs() (autojob.coordinator.gui.parameter_selection.ParameterPanel method) configure_root() (in module autojob.coordinator.gui.gui) configure_settings() (in module autojob.utils.cli) construct_cli_call() (in module autojob.utils.cli) convert() (autojob.utils.cli.MemoryFloat method) (in module autojob.hpc) convert_mem() (autojob.coordinator.gui.job_submission.MemoryPanel method) Coordinator (class in autojob.coordinator.coordinator) CoordinatorTabs (class in autojob.coordinator.gui.gui) copy_atom_metadata() (in module autojob.utils.atoms) copy_permissions_and_ownership() (in module autojob.utils.files) cores (autojob.coordinator.gui.job_submission.JobSubmissionParameters attribute) cores_per_node (autojob.hpc.SchedulerInputs attribute) CP2K (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) CPU2013 (autojob.hpc.Partition attribute) CPU2017_BF05 (autojob.hpc.Partition attribute) CPU2019 (autojob.hpc.Partition attribute) CPU2019_BF05 (autojob.hpc.Partition attribute)

CPU2021 (autojob.hpc.Partition attribute) CPU2021_BF05 (autojob.hpc.Partition attribute) CPU2021_BF24 (autojob.hpc.Partition attribute) CPU2022 (autojob.hpc.Partition attribute) CPU2022_BF24 (autojob.hpc.Partition attribute) CPU2023 (autojob.hpc.Partition attribute) cpus_per_node (autojob.hpc.Partition property) create() (autojob.coordinator.gui.job_submission.MemoryPanel method) (autojob.coordinator.gui.job_submission.ParallelizationPanel method) (autojob.coordinator.gui.job_submission.RunTimePanel method) (autojob.coordinator.gui.summary.SummaryTab method) create_add_group() (autojob.coordinator.gui.submission_configuration.AddToGroupFrame method) create_add_to_group() (autojob.coordinator.gui.structure_selection.GroupButtonFrame method) create_auto_restart_limit() (autojob.coordinator.gui.job_submission.AutoRestartPanel method) create_button_frame() (autojob.coordinator.gui.job_submission.PartitionPanel method) (autojob.coordinator.gui.parameter_selection.ParameterPanel method) (autojob.coordinator.gui.structure_selection.GroupViewFrame method) (autojob.coordinator.gui.structure_selection.StructureSelectionFrame method) create_buttons() (autojob.coordinator.gui.submission_configuration.ButtonFrame method) create_combobox() (autojob.coordinator.gui.job_submission.PartitionPanel method) (autojob.coordinator.gui.parameter_selection.ParameterInputFrame method) create_create_group() (autojob.coordinator.gui.structure_selection.GroupButtonFrame method) (autojob.coordinator.gui.submission_configuration.GroupButtonFrame method) create_default_button() (autojob.coordinator.gui.parameter_selection.ParameterPanel method) create_del_group() (autojob.coordinator.gui.structure_selection.GroupButtonFrame method) (autojob.coordinator.gui.submission_configuration.GroupButtonFrame method) create_entry() (autojob.coordinator.gui.parameter_selection.ParameterInputFrame method) create_group() (autojob.coordinator.gui.structure_selection.GroupButtonFrame method) (autojob.coordinator.gui.submission_configuration.GroupButtonFrame method) create_input_frames() (autojob.coordinator.gui.parameter_selection.ParameterInputSection method) create_job_stats_file() (in module autojob.utils.files) create_label() (autojob.coordinator.gui.parameter_selection.ParameterInputFrame method) create_listbox() (autojob.coordinator.gui.job_submission.PartitionPanel method) (autojob.coordinator.gui.widgets.ListboxFrame method) create_next_step() (in module autojob.next) create_panels() (autojob.coordinator.gui.job_submission.JobSubmissionTab method) (autojob.coordinator.gui.submission_configuration.SubmissionConfigurationTab method) create_param_panels() (autojob.coordinator.gui.parameter_selection.ParameterSelectionTab method) create_parametrization() (in module autojob.parametrizations) create_radio_buttons() (autojob.coordinator.gui.parameter_selection.ParameterRadiobuttonFrame method) create_rbs() (autojob.coordinator.gui.job_submission.MemoryPanel method) create_spinbox() (autojob.coordinator.gui.parameter_selection.ParameterInputFrame method) create_structure_tasks() (autojob.coordinator.coordinator.Coordinator method) create_study_group() (autojob.coordinator.coordinator.Coordinator method) create_tabs() (autojob.coordinator.gui.gui.GUI method) create_task_group_tree() (in module autojob.next) create_task_tree() (in module autojob.next) create_tasks() (autojob.coordinator.coordinator.Coordinator method) create_treeview() (autojob.coordinator.gui.widgets.TreeviewFrame method) create_unlimited_restart_prompt() (autojob.coordinator.gui.job_submission.AutoRestartPanel method) create_view_group() (autojob.coordinator.gui.submission_configuration.GroupButtonFrame method) create_widg() (autojob.coordinator.gui.parameter_selection.ParameterInputFrame method) create_xscrollbar() (autojob.coordinator.gui.widgets.ListboxFrame method) (autojob.coordinator.gui.widgets.TreeviewFrame method) create_yscrollbar() (autojob.coordinator.gui.widgets.ListboxFrame method) (autojob.coordinator.gui.widgets.TreeviewFrame method) CreateJobsFrame (class in autojob.coordinator.gui.summary) creation() (autojob.coordinator.gui.widgets.RadiobuttonPanel method) CRYSTAL (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute)

D

date_created (autojob.bases.task_base.TaskMetadataBase attribute) (autojob.study.Study attribute) (autojob.study_group.StudyGroup attribute) days (autojob.coordinator.gui.job_submission.RunTimeDict attribute) (autojob.utils.parsing.TimedeltaTuple attribute) DEADLINE (autojob.hpc.JobState attribute) default (autojob.coordinator.job.CalculationParameter property) (autojob.coordinator.parameters.CalculatorParameter property) DEFAULT (autojob.coordinator.parameters.CalculatorType attribute) (autojob.legacy.StudyType attribute) DEFAULT_CALCULATION_SCRIPT_FILE (autojob.settings.AutojobSettings attribute) DEFAULT_TASK (autojob.settings.AutojobSettings attribute) DEFAULT_TASK_SCRIPT_FILE (autojob.settings.AutojobSettings attribute) defined_calculation_parameters (autojob.coordinator.gui.groups.CalculationParameterGroup property) defined_values (autojob.coordinator.gui.groups.CalculationParameterGroup property) del_group() (autojob.coordinator.gui.structure_selection.GroupButtonFrame method) (autojob.coordinator.gui.submission_configuration.GroupButtonFrame method)

DEMON (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) DEMON_NANO (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) description (autojob.coordinator.job.CalculationParameter property) DFTB (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) DFTD3 (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) discover_analysis_plugins() (in module autojob.plugins) discover_harvester_plugins() (in module autojob.plugins) discover_task_plugins() (in module autojob.plugins) display_autorestart_options() (autojob.coordinator.gui.job_submission.AutoRestartPanel method) DMOL3 (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) DOS (autojob.coordinator.classification.CalculationType attribute)

E

EAM (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) elapsed (autojob.hpc.SchedulerOutputs attribute) ElectrochemicalState (class in autojob.harvest.mechanism) elementary_step (autojob.harvest.mechanism.MechanisticEntry attribute) ELK (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) emit() (autojob.cli.utils.FancyConsoleHandler method) EMT (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) energy (autojob.harvest.mechanism.MechanisticEntry attribute) enforce_partition_limits() (autojob.coordinator.gui.job_submission.PartitionPanel method)

enforce_time_limit() (autojob.coordinator.gui.job_submission.RunTimePanel method) entry (autojob.bases.task_base.TaskOutputsBase attribute) EOS (autojob.coordinator.classification.CalculationType attribute) ESPRESSO (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) EspressoJob (class in autojob.coordinator.espresso) evaluate() (autojob.parametrizations.VariableReference method) EXCITING (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) explicit_values (autojob.coordinator.job.CalculationParameter property) extract_scheduler_inputs() (autojob.hpc.SchedulerInputs static method) ExtrasPanel (class in autojob.coordinator.gui.job_submission)

F

FAILED (autojob.bases.task_base.TaskOutcome attribute) (autojob.hpc.JobState attribute) FancyConsoleHandler (class in autojob.cli.utils) FILES (autojob.coordinator.espresso.EspressoJob attribute) (autojob.coordinator.gaussian.GaussianJob attribute) (autojob.coordinator.vasp.VaspJob attribute) files_to_carry_over (autojob.bases.task_base.TaskInputsBase attribute) files_to_copy (autojob.bases.task_base.TaskInputsBase attribute) files_to_delete (autojob.bases.task_base.TaskInputsBase attribute) Filter (class in autojob.coordinator.filters) finalize_task() (in module autojob.next) find_ancestor() (in module autojob.harvest.mechanism) find_ancestors() (in module autojob.harvest.mechanism) find_finished_jobs() (in module autojob.utils.files) find_last_submitted_jobs() (in module autojob.utils.files) find_study_dirs() (in module autojob.utils.files) find_study_group_dirs() (in module autojob.utils.files) find_task_dirs() (in module autojob.utils.files) find_task_group_dirs() (in module autojob.utils.files) flatten_calculations() (in module autojob.harvest.archive) FLEUR (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute)

FORCE_FIELD (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) format_partitions() (autojob.coordinator.gui.job_submission.PartitionPanel method) format_time() (autojob.utils.parsing.TimedeltaTuple static method) frame_titles() (autojob.coordinator.gui.parameter_selection.ParameterInputSection method) from_dict() (autojob.coordinator.job.Job class method) (autojob.coordinator.job.JobStats class method) (autojob.coordinator.parameters.MappingParameter class method) (autojob.coordinator.parameters.NumberMappingParameter class method) (autojob.coordinator.parameters.NumberParameter class method) (autojob.coordinator.parameters.NumberSequenceParameter class method) (autojob.coordinator.parameters.SequenceParameter class method) from_directory() (autojob.bases.task_base.PathLoadable class method) (autojob.bases.task_base.TaskBase class method) (autojob.bases.task_base.TaskMetadataBase class method) (autojob.hpc.SchedulerInputs class method) (autojob.hpc.SchedulerOutputs class method) (autojob.study.Study class method) (autojob.study_group.StudyGroup class method) (autojob.workflow.Workflow class method) from_slurm_time() (autojob.utils.parsing.TimedeltaTuple class method) from_string() (autojob.utils.parsing.TimedeltaTuple class method) from_timedelta() (autojob.utils.parsing.TimedeltaTuple class method)

G

GAMESS_US (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) GAUSSIAN (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) GaussianJob (class in autojob.coordinator.gaussian) get_analysis() (in module autojob.plugins) get_harvester() (in module autojob.plugins) get_iid_in_dest() (autojob.coordinator.gui.submission_configuration.SpecButton method) get_last_updated() (in module autojob.utils.files) get_loader() (in module autojob.utils.files) get_next_steps() (autojob.workflow.Workflow method) (in module autojob.next.advance) get_predecessors() (autojob.workflow.Workflow method) get_scheduler_command() (in module autojob.hpc) get_sets() (autojob.coordinator.gui.groups.CalculationParameterGroup method) get_slurm_job_id() (in module autojob.utils) (in module autojob.utils.files) get_task_class() (in module autojob.plugins)

get_uri() (in module autojob.utils) (in module autojob.utils.files) getattrpath() (in module autojob.parametrizations) GPAW (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) gpu (autojob.hpc.Partition property) GPU_V100 (autojob.hpc.Partition attribute) GROMACS (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) GroupButtonFrame (class in autojob.coordinator.gui.structure_selection) (class in autojob.coordinator.gui.submission_configuration) GroupSelectionCombobox (class in autojob.coordinator.gui.job_submission) (class in autojob.coordinator.gui.parameter_selection) GroupSummary (class in autojob.coordinator.gui.submission_configuration) GroupViewFrame (class in autojob.coordinator.gui.structure_selection) GUI (class in autojob.coordinator.gui.gui) GULP (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute)

H

harvest() (in module autojob.harvest.harvest) HarvesterBase (class in autojob.bases.harvester_base) HOTBIT (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute)

hours (autojob.coordinator.gui.job_submission.RunTimeDict attribute) (autojob.utils.parsing.TimedeltaTuple attribute) hyphenate() (in module autojob.utils.schemas)

I

id_factory() (in module autojob.utils.schemas) IDLE (autojob.bases.task_base.TaskOutcome attribute) idle_time (autojob.hpc.SchedulerOutputs attribute) ImplementableEnum (class in autojob.coordinator.classification) initialize_submission_parameters() (autojob.coordinator.gui.job_submission.JobSubmissionTab method) initialize_task() (in module autojob.next) initialize_values() (autojob.coordinator.gui.groups.CalculationParameterGroup static method) INPUT_ATOMS_FILE (autojob.settings.AutojobSettings attribute) input_parameters() (autojob.coordinator.espresso.EspressoJob static method) (autojob.coordinator.gaussian.GaussianJob static method) (autojob.coordinator.job.Job static method) (autojob.coordinator.vasp.VaspJob static method) INPUTS_FILE (autojob.settings.AutojobSettings attribute) InputWriter (class in autojob.bases.task_base) is_default() (autojob.coordinator.classification.CalculationType method) (autojob.coordinator.classification.CalculatorType method) (autojob.coordinator.classification.ImplementableEnum method) (autojob.coordinator.classification.StudyType method)

is_finite_int_range() (autojob.coordinator.job.CalculationParameter method) is_implemented() (autojob.coordinator.classification.CalculationType method) (autojob.coordinator.classification.CalculatorType method) (autojob.coordinator.classification.ImplementableEnum method) (autojob.coordinator.classification.StudyType method) (autojob.coordinator.parameters.CalculatorType method) (autojob.legacy.StudyType method) items (autojob.coordinator.gui.submission_configuration.SelectionFrame property) (autojob.coordinator.gui.widgets.ListboxFrame property) (autojob.coordinator.gui.widgets.TreeviewFrame property) iter_to_native() (in module autojob.coordinator.validation) (in module autojob.utils)

J

Job (class in autojob.coordinator.job) job_id (autojob.hpc.SchedulerOutputs attribute) job_name (autojob.hpc.SchedulerInputs attribute) job_submission (autojob.coordinator.gui.gui.CoordinatorTabs attribute) job_summary (autojob.coordinator.gui.summary.SummaryFrames attribute) JobError (class in autojob.coordinator.job)

jobs (autojob.coordinator.coordinator.Coordinator property) JobState (class in autojob.hpc) JobStats (class in autojob.coordinator.job) JobSubmissionPanels (class in autojob.coordinator.gui.job_submission) JobSubmissionParameters (class in autojob.coordinator.gui.job_submission) JobSubmissionTab (class in autojob.coordinator.gui.job_submission) JobSummaryFrame (class in autojob.coordinator.gui.summary)

K

KIM (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute)

L

label (autojob.bases.task_base.TaskMetadataBase attribute) LAMMPS (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) LAMMPS_LIB (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) last_updated (autojob.bases.task_base.TaskMetadataBase attribute) LATTICE (autojob.hpc.Partition attribute) LEGACY_MODE (autojob.settings.AutojobSettings attribute) LENNARD_JONES (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) ListboxFrame (class in autojob.coordinator.gui.widgets) load() (autojob.coordinator.gui.gui.GUI method) (autojob.coordinator.gui.job_submission.AutoRestartPanel method) (autojob.coordinator.gui.job_submission.ExtrasPanel method) (autojob.coordinator.gui.job_submission.GroupSelectionCombobox method) (autojob.coordinator.gui.job_submission.JobSubmissionTab method) (autojob.coordinator.gui.job_submission.MemoryPanel method) (autojob.coordinator.gui.job_submission.ParallelizationPanel method) (autojob.coordinator.gui.job_submission.PartitionPanel method) (autojob.coordinator.gui.job_submission.RunTimePanel method) (autojob.coordinator.gui.parameter_selection.GroupSelectionCombobox method) (autojob.coordinator.gui.parameter_selection.ParameterPanel method) (autojob.coordinator.gui.parameter_selection.ParameterSelectionCombobox method) (autojob.coordinator.gui.parameter_selection.ParameterSelectionTab method) (autojob.coordinator.gui.structure_selection.GroupButtonFrame method) (autojob.coordinator.gui.structure_selection.GroupViewFrame method) (autojob.coordinator.gui.structure_selection.StructureSelectionFrame method) (autojob.coordinator.gui.structure_selection.StructureSelectionPanel method) (autojob.coordinator.gui.structure_selection.StructureSelectionTab method) (autojob.coordinator.gui.study_configuration.StudyConfigurationTab method) (autojob.coordinator.gui.submission_configuration.AddToGroupFrame method) (autojob.coordinator.gui.submission_configuration.GroupButtonFrame method) (autojob.coordinator.gui.submission_configuration.GroupSummary method) (autojob.coordinator.gui.submission_configuration.SelectionFrame method) (autojob.coordinator.gui.submission_configuration.SelectionPanel method) (autojob.coordinator.gui.submission_configuration.SubmissionConfigurationTab method) (autojob.coordinator.gui.submission_configuration.ViewFrame method) (autojob.coordinator.gui.summary.CreateJobsFrame method) (autojob.coordinator.gui.summary.JobSummaryFrame method) (autojob.coordinator.gui.summary.SummaryFrame method) (autojob.coordinator.gui.summary.SummaryTab method) (autojob.coordinator.gui.summary.WarningsFrame method)

load_calc_params() (autojob.coordinator.gui.parameter_selection.ParameterSelectionTab method) load_panels() (autojob.coordinator.gui.parameter_selection.ParameterSelectionTab method) load_parameter_list() (autojob.coordinator.gui.parameter_selection.ParameterSelectionTab method) load_partitions() (autojob.coordinator.gui.job_submission.PartitionPanel method) LOG_FILE (autojob.settings.AutojobSettings attribute) LOG_LEVEL (autojob.settings.AutojobSettings attribute)

M

mail_panel (autojob.coordinator.gui.job_submission.JobSubmissionPanels attribute) mail_type (autojob.coordinator.gui.job_submission.JobSubmissionParameters attribute) (autojob.hpc.SchedulerInputs attribute) mail_user (autojob.coordinator.gui.job_submission.JobSubmissionParameters attribute) (autojob.hpc.SchedulerInputs attribute) MappingParameter (class in autojob.coordinator.parameters) match_path (autojob.harvest.patch.Patch attribute) match_value (autojob.harvest.patch.Patch attribute) max_mem_per_node (autojob.hpc.Partition property) max_rss (autojob.hpc.SchedulerOutputs attribute) MD (autojob.coordinator.classification.CalculationType attribute) MECHANISM (autojob.coordinator.classification.StudyType attribute) (autojob.legacy.StudyType attribute) MechanisticEntry (class in autojob.harvest.mechanism) mem (autojob.hpc.SchedulerInputs attribute) mem_panel (autojob.coordinator.gui.job_submission.JobSubmissionPanels attribute) mem_per_cpu (autojob.hpc.SchedulerInputs attribute) member_types (autojob.coordinator.parameters.MappingParameter property) (autojob.coordinator.parameters.SequenceParameter property) memory (autojob.coordinator.gui.job_submission.JobSubmissionParameters attribute) MEMORY_LIMIT (autojob.coordinator.job.JobError attribute) MemoryFloat (class in autojob.utils.cli) MemoryPanel (class in autojob.coordinator.gui.job_submission) minutes (autojob.coordinator.gui.job_submission.RunTimeDict attribute) (autojob.utils.parsing.TimedeltaTuple attribute) mods_to_dict() (in module autojob.utils.cli) module autojob autojob.bases autojob.bases.analysis_base autojob.bases.harvester_base autojob.bases.task_base autojob.cli autojob.cli.init autojob.cli.main autojob.cli.run autojob.cli.utils autojob.coordinator autojob.coordinator.classification autojob.coordinator.cli autojob.coordinator.coordinator autojob.coordinator.espresso autojob.coordinator.filters autojob.coordinator.gaussian autojob.coordinator.gui autojob.coordinator.gui.groups autojob.coordinator.gui.gui autojob.coordinator.gui.job_submission autojob.coordinator.gui.parameter_selection autojob.coordinator.gui.structure_selection autojob.coordinator.gui.study_configuration autojob.coordinator.gui.submission_configuration autojob.coordinator.gui.summary autojob.coordinator.gui.widgets autojob.coordinator.job autojob.coordinator.parameters autojob.coordinator.validation autojob.coordinator.vasp autojob.harvest autojob.harvest.archive autojob.harvest.cli autojob.harvest.harvest autojob.harvest.mechanism autojob.harvest.patch autojob.hpc autojob.legacy autojob.next autojob.next.advance autojob.next.restart autojob.parametrizations autojob.plugins autojob.settings autojob.study autojob.study_group autojob.utils autojob.utils.atoms autojob.utils.cli autojob.utils.files autojob.utils.parsing autojob.utils.schemas autojob.utils.templates autojob.utils.vasp autojob.workflow

MOPAC (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) MORSE_POTENTIAL (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute)

N

name (autojob.coordinator.job.CalculationParameter property) (autojob.harvest.mechanism.MechanisticEntry attribute) (autojob.study.Study attribute) (autojob.study_group.StudyGroup attribute) (autojob.utils.cli.MemoryFloat attribute) net_electrons (autojob.harvest.mechanism.ElectrochemicalState attribute) net_hydrogens (autojob.harvest.mechanism.ElectrochemicalState attribute) net_water_lost (autojob.harvest.mechanism.ElectrochemicalState attribute) new_parameter_warning() (autojob.coordinator.gui.summary.WarningsFrame method) new_structure_warning() (autojob.coordinator.gui.summary.WarningsFrame method) new_submission_parameters() (autojob.coordinator.gui.job_submission.JobSubmissionTab method) NODE_FAIL (autojob.hpc.JobState attribute)

nodes (autojob.coordinator.gui.job_submission.JobSubmissionParameters attribute) (autojob.hpc.Partition property) (autojob.hpc.SchedulerInputs attribute) (autojob.hpc.SchedulerOutputs attribute) notes (autojob.study.Study attribute) (autojob.study_group.StudyGroup attribute) number_range (autojob.coordinator.parameters.NumberParameter property) NumberMappingParameter (class in autojob.coordinator.parameters) NumberParameter (class in autojob.coordinator.parameters) NumberRange (class in autojob.coordinator.parameters) NumberSequenceParameter (class in autojob.coordinator.parameters) NWCHEM (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute)

O

OCTOPUS (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) on_close() (autojob.coordinator.gui.submission_configuration.GroupSummary method) ONETEP (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) OPENMX (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) ORCA (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) organize() (autojob.coordinator.gui.gui.GUI method) (autojob.coordinator.gui.job_submission.AutoRestartPanel method) (autojob.coordinator.gui.job_submission.MemoryPanel method) (autojob.coordinator.gui.job_submission.ParallelizationPanel method) (autojob.coordinator.gui.job_submission.PartitionPanel method) (autojob.coordinator.gui.job_submission.RunTimePanel method) (autojob.coordinator.gui.parameter_selection.ParameterPanel method) (autojob.coordinator.gui.parameter_selection.ParameterSelectionTab method) (autojob.coordinator.gui.structure_selection.GroupButtonFrame method) (autojob.coordinator.gui.structure_selection.GroupViewFrame method) (autojob.coordinator.gui.structure_selection.StructureSelectionFrame method) (autojob.coordinator.gui.structure_selection.StructureSelectionPanel method) (autojob.coordinator.gui.structure_selection.StructureSelectionTab method) (autojob.coordinator.gui.submission_configuration.AddToGroupFrame method) (autojob.coordinator.gui.submission_configuration.GroupButtonFrame method) (autojob.coordinator.gui.submission_configuration.SelectionFrame method) (autojob.coordinator.gui.submission_configuration.SelectionPanel method) (autojob.coordinator.gui.submission_configuration.SubmissionConfigurationTab method) (autojob.coordinator.gui.submission_configuration.ViewFrame method) (autojob.coordinator.gui.summary.SummaryFrame method) (autojob.coordinator.gui.summary.SummaryTab method) (autojob.coordinator.gui.widgets.ListboxFrame method) (autojob.coordinator.gui.widgets.TreeviewFrame method)

OUT_OF_MEMORY (autojob.hpc.JobState attribute) outcome (autojob.bases.task_base.TaskOutputsBase attribute) OUTPUT_ATOMS_FILE (autojob.settings.AutojobSettings attribute)

P

pack_panels() (autojob.coordinator.gui.job_submission.JobSubmissionTab method) para_panel (autojob.coordinator.gui.job_submission.JobSubmissionPanels attribute) PARALLEL (autojob.hpc.Partition attribute) ParallelizationPanel (class in autojob.coordinator.gui.job_submission) parameter_selection (autojob.coordinator.gui.gui.CoordinatorTabs attribute) ParameterInputFrame (class in autojob.coordinator.gui.parameter_selection) ParameterInputSection (class in autojob.coordinator.gui.parameter_selection) ParameterPanel (class in autojob.coordinator.gui.parameter_selection) ParameterRadiobuttonFrame (class in autojob.coordinator.gui.parameter_selection) ParameterSelectionCombobox (class in autojob.coordinator.gui.parameter_selection) ParameterSelectionTab (class in autojob.coordinator.gui.parameter_selection) PARAMETRIZATION_FILE (autojob.settings.AutojobSettings attribute) parametrizations (autojob.workflow.Step attribute) params (autojob.coordinator.gui.parameter_selection.ParameterSelectionTab property) parse_job_stats_file() (in module autojob.utils) (in module autojob.utils.parsing) parse_max_rss() (autojob.coordinator.job.JobStats static method) part_panel (autojob.coordinator.gui.job_submission.JobSubmissionPanels attribute) partition (autojob.hpc.SchedulerOutputs attribute)

Partition (class in autojob.hpc) partition_enforcement() (autojob.coordinator.gui.job_submission.JobSubmissionTab method) PartitionPanel (class in autojob.coordinator.gui.job_submission) partitions (autojob.coordinator.gui.job_submission.JobSubmissionParameters attribute) (autojob.hpc.SchedulerInputs attribute) Patch (class in autojob.harvest.patch) patch_path (autojob.harvest.patch.Patch attribute) patch_tasks() (in module autojob.harvest.patch) patch_value (autojob.harvest.patch.Patch attribute) PathLoadable (class in autojob.bases.task_base) PENDING (autojob.hpc.JobState attribute) place_input_sections() (autojob.coordinator.gui.parameter_selection.ParameterInputSection method) place_radio_buttons() (autojob.coordinator.gui.parameter_selection.ParameterRadiobuttonFrame method) placement() (autojob.coordinator.gui.widgets.RadiobuttonPanel method) populate() (autojob.coordinator.gui.submission_configuration.GroupSummary method) (autojob.coordinator.gui.summary.JobSummaryFrame method) PREEMPTED (autojob.hpc.JobState attribute) progression (autojob.workflow.Step attribute) PSI4 (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute)

Q

QCHEM (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute)

queued_time (autojob.coordinator.job.JobStats property)

R

RadiobuttonPanel (class in autojob.coordinator.gui.widgets) RAZI (autojob.hpc.Partition attribute) RECORD_FILE (autojob.settings.AutojobSettings attribute) reference (autojob.harvest.mechanism.ElectrochemicalState attribute) register_plugin() (in module autojob.plugins) RELAXATION (autojob.coordinator.classification.CalculationType attribute) remove_items() (autojob.coordinator.gui.submission_configuration.ButtonFrame method) remove_panels() (autojob.coordinator.gui.job_submission.JobSubmissionTab method) remove_parameter_values() (autojob.coordinator.gui.parameter_selection.ParameterPanel method) remove_partitions() (autojob.coordinator.gui.job_submission.PartitionPanel method) remove_structures() (autojob.coordinator.gui.groups.StructureGroup method) (autojob.coordinator.gui.structure_selection.StructureSelectionFrame method) remove_structures_from_group() (autojob.coordinator.gui.structure_selection.GroupViewFrame method) remove_values() (autojob.coordinator.gui.groups.CalculationParameterGroup method) reorder_vasp_sequence() (in module autojob.utils.vasp)

REQUEUED (autojob.hpc.JobState attribute) reset_cbs() (autojob.coordinator.gui.structure_selection.GroupButtonFrame method) RESIZING (autojob.hpc.JobState attribute) restart() (in module autojob.next.restart) restart_limit (autojob.coordinator.gui.job_submission.JobSubmissionParameters attribute) REVOKED (autojob.hpc.JobState attribute) rt_panel (autojob.coordinator.gui.job_submission.JobSubmissionPanels attribute) run() (in module autojob.coordinator.gui.gui) run_jobs() (autojob.coordinator.coordinator.Coordinator method) run_script() (in module autojob.cli.run) run_time (autojob.coordinator.gui.job_submission.JobSubmissionParameters attribute) (autojob.coordinator.job.JobStats property) RUNNING (autojob.bases.task_base.TaskOutcome attribute) (autojob.hpc.JobState attribute) RunTimeDict (class in autojob.coordinator.gui.job_submission) RunTimePanel (class in autojob.coordinator.gui.job_submission)

S

SCHEDULER (autojob.settings.AutojobSettings attribute) SCHEDULER_STATS_FILE (autojob.settings.AutojobSettings attribute) SCRIPT autojob-init command line option seconds (autojob.utils.parsing.TimedeltaTuple attribute) SelectionFrame (class in autojob.coordinator.gui.submission_configuration) SelectionPanel (class in autojob.coordinator.gui.submission_configuration) SENSITIVITY (autojob.coordinator.classification.StudyType attribute) (autojob.legacy.StudyType attribute) sensitivity_jobs (autojob.coordinator.coordinator.Coordinator property) SequenceParameter (class in autojob.coordinator.parameters) serialize_date_created() (autojob.study.Study method) serialize_mail_type() (autojob.hpc.SchedulerInputs method) serialize_memory() (in module autojob.hpc) serialize_partitions() (autojob.hpc.SchedulerInputs method) serialize_studies() (autojob.study_group.StudyGroup method) serialize_tasks() (autojob.study.Study method) serialize_time() (in module autojob.hpc) set_input_value() (autojob.parametrizations.VariableReference method) set_parameter_entry_method() (autojob.coordinator.gui.parameter_selection.ParameterPanel method) set_states() (autojob.coordinator.gui.parameter_selection.ParameterPanel method) (autojob.coordinator.gui.widgets.RadiobuttonPanel method) set_task_class() (autojob.bases.task_base.SetTaskClassMixin method) SetTaskClassMixin (class in autojob.bases.task_base) SIESTA (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) SINGLE (autojob.hpc.Partition attribute) SLURM_SCRIPT (autojob.settings.AutojobSettings attribute) source (autojob.coordinator.filters.Filter attribute) space_capitalize() (in module autojob.utils.schemas) SpecButton (class in autojob.coordinator.gui.submission_configuration) special_values (autojob.coordinator.parameters.CalculatorParameter property) specials (autojob.coordinator.job.CalculationParameter property) state (autojob.hpc.SchedulerOutputs attribute) stoich (autojob.harvest.mechanism.ElectrochemicalState attribute) STRICT_MODE (autojob.settings.AutojobSettings attribute) structure_groups (autojob.coordinator.coordinator.Coordinator property) (autojob.coordinator.gui.structure_selection.GroupButtonFrame property) structure_groups_with() (autojob.coordinator.coordinator.Coordinator method) structure_selection (autojob.coordinator.gui.gui.CoordinatorTabs attribute) StructureGroup (class in autojob.coordinator.gui.groups) structures (autojob.coordinator.coordinator.Coordinator property) (autojob.coordinator.gui.groups.StructureGroup property) (autojob.coordinator.gui.structure_selection.StructureSelectionFrame property) (autojob.coordinator.gui.submission_configuration.SelectionFrame property)

structures_without_calc_params (autojob.coordinator.coordinator.Coordinator property) structures_without_subm_params (autojob.coordinator.coordinator.Coordinator property) StructureSelectionFrame (class in autojob.coordinator.gui.structure_selection) StructureSelectionPanel (class in autojob.coordinator.gui.structure_selection) (class in autojob.coordinator.gui.submission_configuration) StructureSelectionTab (class in autojob.coordinator.gui.structure_selection) studies (autojob.coordinator.coordinator.Coordinator property) (autojob.study_group.StudyGroup attribute) study_configuration (autojob.coordinator.gui.gui.CoordinatorTabs attribute) study_group_id (autojob.bases.task_base.TaskMetadataBase attribute) (autojob.study.Study attribute) (autojob.study_group.StudyGroup attribute) STUDY_GROUP_METADATA_FILE (autojob.settings.AutojobSettings attribute) study_id (autojob.bases.task_base.TaskMetadataBase attribute) (autojob.study.Study attribute) STUDY_METADATA_FILE (autojob.settings.AutojobSettings attribute) study_summary (autojob.coordinator.gui.summary.SummaryFrames attribute) study_type (autojob.coordinator.coordinator.Coordinator property) StudyConfigurationTab (class in autojob.coordinator.gui.study_configuration) StudyPanel (class in autojob.coordinator.gui.study_configuration) StudySummaryFrame (class in autojob.coordinator.gui.summary) StudyType (class in autojob.coordinator.classification) (class in autojob.legacy) subm_params (autojob.coordinator.coordinator.Coordinator property) subm_params_for() (autojob.coordinator.coordinator.Coordinator method) submission_configuration (autojob.coordinator.gui.gui.CoordinatorTabs attribute) submission_group_to_filters() (in module autojob.coordinator.filters) submission_parameter_groups (autojob.coordinator.coordinator.Coordinator property) (autojob.coordinator.gui.submission_configuration.GroupButtonFrame property) submission_parameters (autojob.coordinator.gui.job_submission.JobSubmissionTab property) submission_parameters_to_scheduler_inputs() (in module autojob.coordinator.coordinator) SubmissionConfigurationTab (class in autojob.coordinator.gui.submission_configuration) SubmissionParameterGroup (class in autojob.coordinator.gui.groups) submit_new_task() (in module autojob.next) substitute_context() (in module autojob.next) substitute_placeholders() (in module autojob.utils.templates) SUCCESS (autojob.bases.task_base.TaskOutcome attribute) summary (autojob.coordinator.gui.gui.CoordinatorTabs attribute) SummaryFrame (class in autojob.coordinator.gui.summary) SummaryFrames (class in autojob.coordinator.gui.summary) SummaryTab (class in autojob.coordinator.gui.summary) SUSPENDED (autojob.hpc.JobState attribute)

T

tags (autojob.bases.task_base.TaskMetadataBase attribute) task_class (autojob.bases.task_base.TaskMetadataBase attribute) (autojob.workflow.Step attribute) task_group_id (autojob.bases.task_base.TaskMetadataBase attribute) TASK_GROUP_METADATA_FILE (autojob.settings.AutojobSettings attribute) task_id (autojob.bases.task_base.TaskMetadataBase attribute) task_inputs (autojob.bases.task_base.TaskBase attribute) task_metadata (autojob.bases.task_base.TaskBase attribute) TASK_METADATA_FILE (autojob.settings.AutojobSettings attribute) task_outputs (autojob.bases.task_base.TaskBase attribute) task_script (autojob.bases.task_base.TaskInputsBase attribute) TASK_SCRIPT (autojob.settings.AutojobSettings attribute) task_script_template (autojob.bases.task_base.TaskInputsBase attribute) TASK_SCRIPT_TEMPLATE (autojob.settings.AutojobSettings attribute) TaskOutcome (class in autojob.bases.task_base) tasks (autojob.study.Study attribute) TEMPLATE autojob-harvest command line option

TEMPLATE_DIR (autojob.settings.AutojobSettings attribute) template_script() (in module autojob.utils.files) time (autojob.hpc.SchedulerInputs attribute) TIME_LIMIT (autojob.coordinator.job.JobError attribute) time_limit (autojob.hpc.Partition property) TimedeltaTuple (class in autojob.utils.parsing) TIMEOUT (autojob.hpc.JobState attribute) TIP3P (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) TIP4P (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) to_directory() (autojob.study.Study method) (autojob.study_group.StudyGroup method) to_slurm_time() (autojob.utils.parsing.TimedeltaTuple method) to_timedelta() (autojob.utils.parsing.TimedeltaTuple method) TreeviewFrame (class in autojob.coordinator.gui.widgets) TURBOMOLE (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute)

U

UNKNOWN (autojob.bases.task_base.TaskOutcome attribute) (autojob.hpc.JobState attribute) update() (autojob.coordinator.gui.groups.SubmissionParameterGroup method) update_groups() (autojob.coordinator.gui.submission_configuration.GroupButtonFrame method) update_limit() (autojob.coordinator.gui.job_submission.AutoRestartPanel method)

update_panels() (autojob.coordinator.gui.job_submission.JobSubmissionTab method) update_parallelization() (autojob.coordinator.gui.job_submission.ParallelizationPanel method) update_parameters() (autojob.coordinator.gui.job_submission.JobSubmissionTab method) update_values() (autojob.hpc.SchedulerInputs static method) uri (autojob.bases.task_base.TaskMetadataBase attribute) use_default() (autojob.coordinator.gui.parameter_selection.ParameterPanel method)

V

val_to_native() (in module autojob.coordinator.validation) (in module autojob.utils) validate() (autojob.coordinator.job.CalculationParameter method) (autojob.coordinator.parameters.CalculatorParameter method) (autojob.coordinator.parameters.MappingParameter method) (autojob.coordinator.parameters.NumberMappingParameter method) (autojob.coordinator.parameters.NumberParameter method) (autojob.coordinator.parameters.NumberSequenceParameter method) (autojob.coordinator.parameters.SequenceParameter method) validate_job_state() (autojob.hpc.SchedulerOutputs class method) validate_log_level() (autojob.settings.AutojobSettings class method) validate_mail_type() (autojob.hpc.SchedulerInputs class method) validate_memory() (autojob.coordinator.gui.job_submission.MemoryPanel method) (in module autojob.hpc) validate_number() (autojob.coordinator.parameters.NumberRange method) validate_partitions() (autojob.hpc.SchedulerInputs class method) validate_structures() (autojob.coordinator.gui.groups.StructureGroup static method)

validate_time() (in module autojob.hpc) validated_structures() (autojob.coordinator.gui.groups.StructureGroup method) values (autojob.coordinator.filters.Filter attribute) (autojob.coordinator.gui.groups.CalculationParameterGroup property) (autojob.coordinator.gui.groups.SubmissionParameterGroup property) (autojob.coordinator.gui.submission_configuration.SelectionFrame property) (autojob.coordinator.job.CalculationParameter property) ValueSelectionPanel (class in autojob.coordinator.gui.submission_configuration) VariableReference (class in autojob.parametrizations) VASP (autojob.coordinator.classification.CalculatorType attribute) (autojob.coordinator.parameters.CalculatorType attribute) VASP_KEEP_DOS (autojob.settings.AutojobSettings attribute) VaspError VaspJob (class in autojob.coordinator.vasp) VIB (autojob.coordinator.classification.CalculationType attribute) view_groups() (autojob.coordinator.gui.submission_configuration.GroupButtonFrame method) ViewFrame (class in autojob.coordinator.gui.submission_configuration)

W

wall_time (autojob.coordinator.job.JobStats property) warnings (autojob.coordinator.gui.summary.SummaryFrames attribute) WarningsFrame (class in autojob.coordinator.gui.summary) Workflow (class in autojob.workflow)

WORKFLOW_FILE (autojob.settings.AutojobSettings attribute) workflow_step_id (autojob.bases.task_base.TaskMetadataBase attribute) (autojob.workflow.Step attribute) write_inputs() (autojob.bases.task_base.InputWriter method) (autojob.bases.task_base.TaskBase method)