Index

Symbols

---no-recursive restart-relaxation command line option run-vibration command line option --archive-mode autojob-advance command line option autojob-harvest command line option --atomic autojob-harvest command line option --auto-restart autojob-advance command line option restart-relaxation command line option --bader autojob-advance command line option restart-relaxation command line option --blacklist autojob-harvest command line option --calc-mod autojob-advance command line option restart-relaxation command line option run-vibration command line option --carry-over restart-relaxation command line option run-vibration command line option --chargemol restart-relaxation command line option --config restart-relaxation command line option --dest autojob-harvest command line option, [1] --file-size-limit autojob-advance command line option restart-relaxation command line option run-vibration command line option --filename autojob-harvest command line option --infrared run-vibration command line option --log-file autojob command line option autojob-advance command line option --log-level autojob command line option --next-step autojob-advance command line option --no-auto-restart autojob-advance command line option restart-relaxation command line option --no-bader autojob-advance command line option restart-relaxation command line option --no-chargemol restart-relaxation command line option --no-infrared run-vibration command line option --no-submit autojob-advance command line option restart-relaxation command line option run-vibration command line option --path autojob-advance command line option autojob-harvest command line option restart-relaxation command line option run-vibration command line option --quiet autojob command line option --recursive restart-relaxation command line option run-vibration command line option

--relaxed autojob-harvest command line option --slurm-mod autojob-advance command line option restart-relaxation command line option run-vibration command line option --strict autojob-harvest command line option --submit autojob-advance command line option restart-relaxation command line option run-vibration command line option --template-dir autojob-harvest command line option --to-copy autojob-advance command line option --unfreeze-tag run-vibration command line option --verbose autojob command line option restart-relaxation command line option run-vibration command line option --version autojob command line option --whitelist autojob-harvest command line option -A autojob-advance command line option -a autojob-advance command line option restart-relaxation command line option -b autojob-advance command line option restart-relaxation command line option -C restart-relaxation command line option -c autojob-advance command line option restart-relaxation command line option run-vibration command line option -I run-vibration command line option -L autojob-advance command line option restart-relaxation command line option run-vibration command line option -n autojob-advance command line option -p autojob-advance command line option restart-relaxation command line option run-vibration command line option -q autojob command line option -R restart-relaxation command line option run-vibration command line option -S autojob-advance command line option restart-relaxation command line option run-vibration command line option -V autojob command line option -v autojob command line option restart-relaxation command line option run-vibration command line option

A

ABCEnumMeta (class in autojob.coordinator.classification) ABINIT (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) account (autojob.coordinator.gui.job_submission.JobSubmissionParameters attribute) (autojob.hpc.SchedulerInputs attribute) ACE (autojob.calculation.parameters.CalculatorType attribute) add_build_class() (autojob.task.TaskMetadata method) 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.advance.advance) 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.advance.advance) affiliation (autojob.hpc.Cluster attribute) aggregate_mechanism_data() (in module autojob.harvest.mechanism) AIMS (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) alliance (autojob.hpc.Cluster attribute) allowed_types (autojob.calculation.parameters.CalculatorParameter property) (autojob.coordinator.job.CalculationParameter 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.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) analysis (autojob.calculation.calculation.CalculationOutputs attribute) Analysis (class in autojob.calculation.calculation) apply() (autojob.coordinator.filters.Filter method) (autojob.harvest.patch.Patch method) apply_comp_hydrogen_model() (autojob.harvest.mechanism.ElementaryStep method) ar_panel (autojob.coordinator.gui.job_submission.JobSubmissionPanels attribute) archive() (in module autojob.harvest.archive) archive_csv() (in module autojob.harvest.archive) archive_json() (in module autojob.harvest.archive) archive_task() (in module autojob.advance.advance) as_dict() (autojob.calculation.calculators.CalculatorConfiguration method) (autojob.calculation.parameters.MappingParameter method) (autojob.calculation.parameters.NumberMappingParameter method) (autojob.calculation.parameters.NumberParameter method) (autojob.calculation.parameters.NumberSequenceParameter method) (autojob.calculation.parameters.SequenceParameter method) (autojob.coordinator.job.Job method) (autojob.coordinator.job.JobStats method) as_flat_dict() (autojob.coordinator.job.Job method) ASAP (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) ase_calculator (autojob.calculation.calculation.CalculationInputs attribute) (autojob.coordinator.coordinator.Coordinator property) atomic_densities (autojob.calculation.charge.BaderAnalysis attribute) atomic_vol (autojob.calculation.charge.BaderData attribute) atoms_as_dict() (in module autojob.utils.schemas) atoms_from_dict() (in module autojob.utils.schemas) AtomsAnnotation (class in autojob.utils.schemas) auto_restart (autojob.task.TaskInputs attribute) autojob module autojob command line option --log-file --log-level --quiet --verbose --version -q -V -v autojob-advance command line option --archive-mode --auto-restart --bader --calc-mod --file-size-limit --log-file --next-step --no-auto-restart --no-bader --no-submit --path --slurm-mod --submit --to-copy -A -a -b -c -L -n -p -S autojob-harvest command line option --archive-mode --atomic --blacklist --dest, [1] --filename --path --relaxed --strict --template-dir --whitelist TEMPLATE autojob.advance module autojob.advance.advance module autojob.calculation module autojob.calculation.calculation module

autojob.calculation.calculators module autojob.calculation.charge module autojob.calculation.espresso module autojob.calculation.gaussian module autojob.calculation.infrared module autojob.calculation.parameters module autojob.calculation.vasp module autojob.calculation.vasp.defaults module autojob.calculation.vasp.vasp module autojob.calculation.vibration module autojob.cli module autojob.cli.advance module autojob.cli.init module autojob.cli.main module autojob.cli.restart_relaxation module autojob.cli.run_vibration 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.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.harvest.structure module autojob.hpc module autojob.legacy module autojob.next module autojob.next.relaxation module autojob.next.vibration module autojob.parametrizations module autojob.settings module autojob.study module autojob.study_group module autojob.task module autojob.utils module autojob.utils.cli module autojob.utils.files module autojob.utils.parsing module autojob.utils.schemas module autojob.utils.templates module autojob.workflow module AutojobSettings (class in autojob.settings) AutoRestartPanel (class in autojob.coordinator.gui.job_submission)

B

bader_analysis (autojob.calculation.calculation.CalculationOutputs attribute) BaderAnalysis (class in autojob.calculation.charge) BaderData (class in autojob.calculation.charge) BaderDensity (class in autojob.calculation.charge) bandgap (autojob.calculation.calculation.CalculationOutputs attribute)

BIGMEM (autojob.hpc.Partition attribute) bond_order_dict (autojob.calculation.charge.DDEC6Analysis 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 (class in autojob.calculation.calculation) CALCULATION_FILE (autojob.settings.AutojobSettings attribute) calculation_id (autojob.task.TaskMetadata attribute) calculation_inputs (autojob.calculation.calculation.Calculation attribute) calculation_objects (autojob.calculation.calculation.CalculationInputs attribute) (autojob.calculation.calculation.CalculationOutputs attribute) calculation_outputs (autojob.calculation.calculation.Calculation attribute) calculation_summary (autojob.coordinator.gui.summary.SummaryFrames attribute) calculation_type (autojob.coordinator.coordinator.Coordinator property) (autojob.task.TaskMetadata attribute) CalculationInputs (class in autojob.calculation.calculation) CalculationOutputs (class in autojob.calculation.calculation) 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) (autojob.task.TaskMetadata attribute) CalculatorConfiguration (class in autojob.calculation.calculators) CalculatorPanel (class in autojob.coordinator.gui.study_configuration) CalculatorParameter (class in autojob.calculation.parameters) CalculatorSummaryFrame (class in autojob.coordinator.gui.summary) CalculatorType (class in autojob.calculation.parameters) (class in autojob.coordinator.classification) CASTEP (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) change_parameter_panel() (autojob.coordinator.gui.parameter_selection.ParameterSelectionCombobox method) charge (autojob.calculation.charge.BaderData attribute) check_auto_restart() (autojob.task.TaskInputs static method) check_bader() (in module autojob.calculation.calculation) check_inputs() (autojob.calculation.calculation.CalculationInputs method) (autojob.hpc.SchedulerInputs method) check_job_status() (in module autojob.utils.files) chgcar (autojob.calculation.charge.BaderAnalysis attribute) 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 (class in autojob.hpc) cluster_name (autojob.hpc.Partition property) 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) converged (autojob.calculation.calculation.CalculationOutputs attribute) 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.calculation) cores (autojob.coordinator.gui.job_submission.JobSubmissionParameters attribute) cores_per_node (autojob.hpc.SchedulerInputs attribute) CP2K (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.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_new_task_tree() (autojob.task.Task method) 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.next) create_radio_buttons() (autojob.coordinator.gui.parameter_selection.ParameterRadiobuttonFrame method) create_rbs() (autojob.coordinator.gui.job_submission.MemoryPanel method) create_shell() (autojob.calculation.calculation.Calculation static method) (autojob.calculation.infrared.Infrared static method) (autojob.calculation.vibration.Vibration static method) (autojob.task.Task static 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_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_vibration() (in module autojob.next.vibration) 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.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute)

D

data (autojob.calculation.charge.BaderAnalysis attribute) (autojob.calculation.charge.BaderDensity attribute) date_created (autojob.study.Study attribute) (autojob.study_group.StudyGroup attribute) days (autojob.coordinator.gui.job_submission.RunTimeDict attribute) (autojob.utils.parsing.TimedeltaTuple attribute) ddec6_analysis (autojob.calculation.calculation.CalculationOutputs attribute) DDEC6Analysis (class in autojob.calculation.charge) default (autojob.calculation.parameters.CalculatorParameter property) DEFAULT (autojob.calculation.parameters.CalculatorType attribute) default (autojob.coordinator.job.CalculationParameter property) DEFAULT (autojob.legacy.StudyType attribute) DEFAULT_SCRIPT (autojob.settings.AutojobSettings attribute) DEFAULT_TEMPLATE (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)

delete_large_files() (in module autojob.advance.advance) delta_volume (autojob.calculation.calculation.Analysis attribute) delta_volume_percent (autojob.calculation.calculation.Analysis attribute) DEMON (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) DEMON_NANO (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) density (autojob.calculation.calculation.CalculationOutputs attribute) description (autojob.coordinator.job.CalculationParameter property) DFTB (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) DFTD3 (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) dim (autojob.calculation.charge.BaderDensity attribute) dipoles (autojob.calculation.charge.DDEC6Analysis attribute) display_autorestart_options() (autojob.coordinator.gui.job_submission.AutoRestartPanel method) DMOL3 (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) DOS (autojob.coordinator.classification.CalculationType attribute)

E

EAM (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) elapsed (autojob.hpc.SchedulerOutputs attribute) elementary_step (autojob.harvest.mechanism.MechanisticEntry attribute) ElementaryStep (class in autojob.harvest.mechanism) ELK (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) emit() (autojob.cli.utils.FancyConsoleHandler method) EMT (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) energy (autojob.calculation.calculation.CalculationOutputs attribute) (autojob.harvest.mechanism.MechanisticEntry attribute) energy_per_atom (autojob.calculation.calculation.CalculationOutputs attribute) enforce_partition_limits() (autojob.coordinator.gui.job_submission.PartitionPanel method) enforce_time_limit() (autojob.coordinator.gui.job_submission.RunTimePanel method) entropic_correction (autojob.calculation.vibration.VibrationOutputs attribute) entry (autojob.task.TaskOutputs attribute) EOS (autojob.coordinator.classification.CalculationType attribute)

error (autojob.hpc.SchedulerOutputs attribute) ERROR (autojob.task.TaskOutcome attribute) errors (autojob.calculation.calculation.Analysis attribute) ESPRESSO (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) EspressoJob (class in autojob.coordinator.espresso) evaluate() (autojob.parametrizations.VariableReference method) EXCITING (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) explicit_values (autojob.coordinator.job.CalculationParameter property) extract_calculation_parameters() (autojob.calculation.calculation.CalculationInputs static method) extract_files_to_copy() (autojob.task.TaskInputs static method) extract_files_to_delete() (autojob.task.TaskInputs static method) extract_imported_ase_calculators() (autojob.calculation.calculation.CalculationInputs static method) extract_keyword_arguments() (in module autojob.utils.parsing) extract_scheduler_inputs() (autojob.hpc.SchedulerInputs static method) extract_structure_name() (in module autojob.utils.files) ExtrasPanel (class in autojob.coordinator.gui.job_submission)

F

FAILED (autojob.task.TaskOutcome 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.task.TaskInputs attribute) files_to_copy (autojob.task.TaskInputs attribute) files_to_delete (autojob.task.TaskInputs attribute) Filter (class in autojob.coordinator.filters) find_ancestor() (in module autojob.harvest.mechanism) find_ancestors() (in module autojob.harvest.mechanism) find_calculation_dirs() (in module autojob.utils.files) find_finished_jobs() (in module autojob.utils.files) find_job_dirs() (in module autojob.utils.files) find_last_submitted_jobs() (in module autojob.utils.files) find_slurm_file() (in module autojob.utils.files) find_study_dirs() (in module autojob.utils.files) find_study_group_dirs() (in module autojob.utils.files) flatten_calculations() (in module autojob.harvest.archive) FLEUR (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) FORCE_FIELD (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) forces (autojob.calculation.calculation.CalculationOutputs 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) freeze_catalyst_atoms() (autojob.calculation.vibration.Vibration method)

from_dict() (autojob.calculation.calculators.CalculatorConfiguration class method) (autojob.calculation.parameters.MappingParameter class method) (autojob.calculation.parameters.NumberMappingParameter class method) (autojob.calculation.parameters.NumberParameter class method) (autojob.calculation.parameters.NumberSequenceParameter class method) (autojob.calculation.parameters.SequenceParameter class method) (autojob.coordinator.job.Job class method) (autojob.coordinator.job.JobStats class method) from_directory() (autojob.calculation.calculation.Calculation class method) (autojob.calculation.calculation.CalculationInputs class method) (autojob.calculation.calculation.CalculationOutputs class method) (autojob.calculation.infrared.Infrared class method) (autojob.calculation.infrared.InfraredOutputs class method) (autojob.calculation.vibration.Vibration class method) (autojob.calculation.vibration.VibrationOutputs class method) (autojob.hpc.SchedulerInputs class method) (autojob.hpc.SchedulerOutputs class method) (autojob.study.Study class method) (autojob.study_group.StudyGroup class method) (autojob.task.Task class method) (autojob.task.TaskInputs class method) (autojob.task.TaskMetadata class method) (autojob.task.TaskOutputs 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) functional (autojob.calculation.calculation.Pseudopotential attribute)

G

GAMESS_US (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) GAUSSIAN (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) GaussianJob (class in autojob.coordinator.gaussian) GaussianParameters (class in autojob.calculation.gaussian) get_ddec6_index_map() (in module autojob.calculation.charge) get_files_to_carryover() (autojob.calculation.calculation.Calculation static method) get_iid_in_dest() (autojob.coordinator.gui.submission_configuration.SpecButton method) get_input_atoms() (autojob.task.TaskInputs static method) get_loader() (in module autojob.utils.files) get_next_steps() (autojob.workflow.Workflow method) (in module autojob.advance.advance) get_output_atoms() (autojob.calculation.calculation.Calculation static method) (autojob.task.TaskOutputs static method) (in module autojob.calculation.espresso) (in module autojob.calculation.gaussian) (in module autojob.calculation.vasp.vasp) get_predecessors() (autojob.workflow.Workflow method) get_sets() (autojob.coordinator.gui.groups.CalculationParameterGroup method)

get_slurm_job_id() (in module autojob.utils) (in module autojob.utils.files) get_uri() (in module autojob.utils) (in module autojob.utils.files) getattrpath() (in module autojob.parametrizations) GPAW (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) gpu (autojob.hpc.Partition property) GPU_V100 (autojob.hpc.Partition attribute) GROMACS (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.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.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute)

H

harvest() (in module autojob.harvest.harvest) HOTBIT (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute)

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

I

IDLE (autojob.task.TaskOutcome attribute) idle_time (autojob.hpc.SchedulerOutputs attribute) ImplementableEnum (class in autojob.coordinator.classification) import_class() (in module autojob.utils.parsing) Infrared (class in autojob.calculation.infrared) infrared_outputs (autojob.calculation.infrared.Infrared attribute) InfraredOutputs (class in autojob.calculation.infrared) initialize_submission_parameters() (autojob.coordinator.gui.job_submission.JobSubmissionTab method) initialize_values() (autojob.calculation.calculators.CalculatorConfiguration static method) (autojob.coordinator.gui.groups.CalculationParameterGroup static method) INPUT_ATOMS (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) ir_absorbance (autojob.calculation.infrared.InfraredOutputs attribute) ir_frequencies (autojob.calculation.infrared.InfraredOutputs attribute) ir_intensities (autojob.calculation.infrared.InfraredOutputs attribute)

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_hubbard (autojob.calculation.calculation.CalculationInputs attribute) is_implemented() (autojob.calculation.parameters.CalculatorType method) (autojob.coordinator.classification.CalculationType method) (autojob.coordinator.classification.CalculatorType method) (autojob.coordinator.classification.ImplementableEnum method) (autojob.coordinator.classification.StudyType method) (autojob.legacy.StudyType method) is_lasph (autojob.calculation.calculation.CalculationInputs attribute) 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_FILE (autojob.settings.AutojobSettings attribute) job_id (autojob.hpc.SchedulerOutputs attribute) job_name (autojob.hpc.SchedulerInputs attribute) JOB_STATS_FILE (autojob.settings.AutojobSettings 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) 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.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute)

kpoints (autojob.calculation.calculation.CalculationInputs attribute)

L

label (autojob.task.TaskMetadata attribute) LAMMPS (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) LAMMPS_LIB (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) last_updated (autojob.task.TaskMetadata attribute) LATTICE (autojob.hpc.Partition attribute) LENNARD_JONES (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.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_calculation_outputs() (in module autojob.calculation.espresso) (in module autojob.calculation.gaussian) (in module autojob.calculation.vasp) (in module autojob.calculation.vasp.vasp) load_ddec6_data() (in module autojob.calculation.charge) load_magic() (autojob.task.Task class 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) load_structural_data() (in module autojob.harvest.structure) 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.calculation.parameters) match_path (autojob.harvest.patch.Patch attribute) match_value (autojob.harvest.patch.Patch attribute) max_force (autojob.calculation.calculation.Analysis 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.calculation.parameters.MappingParameter property) (autojob.calculation.parameters.SequenceParameter property) memory (autojob.coordinator.gui.job_submission.JobSubmissionParameters attribute) MEMORY_LIMIT (autojob.coordinator.job.JobError attribute) (autojob.hpc.SchedulerError attribute) MemoryFloat (class in autojob.utils.cli) MemoryPanel (class in autojob.coordinator.gui.job_submission) min_dist (autojob.calculation.charge.BaderData attribute) minutes (autojob.coordinator.gui.job_submission.RunTimeDict attribute) (autojob.utils.parsing.TimedeltaTuple attribute) model_computed_fields (autojob.calculation.calculation.Analysis attribute) (autojob.calculation.calculation.Calculation attribute) (autojob.calculation.calculation.CalculationInputs attribute) (autojob.calculation.calculation.CalculationOutputs attribute) (autojob.calculation.calculation.Pseudopotential attribute) (autojob.calculation.infrared.Infrared attribute) (autojob.calculation.infrared.InfraredOutputs attribute) (autojob.calculation.vibration.Vibration attribute) (autojob.calculation.vibration.VibrationInputs attribute) (autojob.calculation.vibration.VibrationOutputs attribute) (autojob.hpc.SchedulerInputs attribute) (autojob.hpc.SchedulerOutputs attribute) (autojob.settings.AutojobSettings attribute) (autojob.study.Study attribute) (autojob.study_group.StudyGroup attribute) (autojob.task.Task attribute) (autojob.task.TaskInputs attribute) (autojob.task.TaskMetadata attribute) (autojob.task.TaskOutputs attribute) (autojob.utils.schemas.AtomsAnnotation attribute) (autojob.workflow.Step attribute) model_config (autojob.calculation.calculation.Analysis attribute) (autojob.calculation.calculation.Calculation attribute) (autojob.calculation.calculation.CalculationInputs attribute) (autojob.calculation.calculation.CalculationOutputs attribute) (autojob.calculation.calculation.Pseudopotential attribute) (autojob.calculation.infrared.Infrared attribute) (autojob.calculation.infrared.InfraredOutputs attribute) (autojob.calculation.vibration.Vibration attribute) (autojob.calculation.vibration.VibrationInputs attribute) (autojob.calculation.vibration.VibrationOutputs attribute) (autojob.hpc.SchedulerInputs attribute) (autojob.hpc.SchedulerOutputs attribute) (autojob.settings.AutojobSettings attribute) (autojob.study.Study attribute) (autojob.study_group.StudyGroup attribute) (autojob.task.Task attribute) (autojob.task.TaskInputs attribute) (autojob.task.TaskMetadata attribute) (autojob.task.TaskOutputs attribute) (autojob.utils.schemas.AtomsAnnotation attribute) (autojob.workflow.Step attribute) model_dump_legacy() (autojob.task.TaskMetadata method) model_fields (autojob.calculation.calculation.Analysis attribute) (autojob.calculation.calculation.Calculation attribute) (autojob.calculation.calculation.CalculationInputs attribute) (autojob.calculation.calculation.CalculationOutputs attribute) (autojob.calculation.calculation.Pseudopotential attribute) (autojob.calculation.infrared.Infrared attribute) (autojob.calculation.infrared.InfraredOutputs attribute) (autojob.calculation.vibration.Vibration attribute) (autojob.calculation.vibration.VibrationInputs attribute) (autojob.calculation.vibration.VibrationOutputs attribute) (autojob.hpc.SchedulerInputs attribute) (autojob.hpc.SchedulerOutputs attribute) (autojob.settings.AutojobSettings attribute) (autojob.study.Study attribute) (autojob.study_group.StudyGroup attribute) (autojob.task.Task attribute) (autojob.task.TaskInputs attribute) (autojob.task.TaskMetadata attribute) (autojob.task.TaskOutputs attribute) (autojob.utils.schemas.AtomsAnnotation attribute) (autojob.workflow.Step attribute)

model_post_init() (autojob.task.TaskMetadata method) mods_to_dict() (in module autojob.utils.cli) module autojob autojob.advance autojob.advance.advance autojob.calculation autojob.calculation.calculation autojob.calculation.calculators autojob.calculation.charge autojob.calculation.espresso autojob.calculation.gaussian autojob.calculation.infrared autojob.calculation.parameters autojob.calculation.vasp autojob.calculation.vasp.defaults autojob.calculation.vasp.vasp autojob.calculation.vibration autojob.cli autojob.cli.advance autojob.cli.init autojob.cli.main autojob.cli.restart_relaxation autojob.cli.run_vibration 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.validation autojob.coordinator.vasp autojob.harvest autojob.harvest.archive autojob.harvest.cli autojob.harvest.harvest autojob.harvest.mechanism autojob.harvest.patch autojob.harvest.structure autojob.hpc autojob.legacy autojob.next autojob.next.relaxation autojob.next.vibration autojob.parametrizations autojob.settings autojob.study autojob.study_group autojob.task autojob.utils autojob.utils.cli autojob.utils.files autojob.utils.parsing autojob.utils.schemas autojob.utils.templates autojob.workflow MOPAC (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) MORSE_POTENTIAL (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute)

N

name (autojob.coordinator.job.CalculationParameter property) (autojob.harvest.mechanism.MechanisticEntry attribute) (autojob.hpc.Cluster attribute) (autojob.study.Study attribute) (autojob.study_group.StudyGroup attribute) (autojob.utils.cli.MemoryFloat attribute) nelectrons (autojob.calculation.charge.BaderAnalysis attribute) net_electrons (autojob.harvest.mechanism.ElementaryStep attribute) net_hydrogens (autojob.harvest.mechanism.ElementaryStep attribute) net_water_lost (autojob.harvest.mechanism.ElementaryStep 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) nodes (autojob.coordinator.gui.job_submission.JobSubmissionParameters attribute) (autojob.hpc.Partition property) (autojob.hpc.SchedulerInputs attribute) notes (autojob.study.Study attribute) (autojob.study_group.StudyGroup attribute) number_range (autojob.calculation.parameters.NumberParameter property) NumberMappingParameter (class in autojob.calculation.parameters) NumberParameter (class in autojob.calculation.parameters) NumberRange (class in autojob.calculation.parameters) NumberSequenceParameter (class in autojob.calculation.parameters) NWCHEM (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute)

O

OCTOPUS (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) on_close() (autojob.coordinator.gui.submission_configuration.GroupSummary method) ONETEP (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) OPENMX (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) ORCA (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.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)

outcome (autojob.task.TaskOutputs attribute) OUTPUT_ATOMS (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) parameters (autojob.calculation.calculation.CalculationInputs attribute) 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_error() (in module autojob.utils) (in module autojob.utils.parsing) 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) partial_charges (autojob.calculation.charge.DDEC6Analysis 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.Cluster attribute) (autojob.hpc.SchedulerInputs attribute) Patch (class in autojob.harvest.patch) patch_path (autojob.harvest.patch.Patch attribute) patch_task() (autojob.task.Task method) patch_tasks() (in module autojob.harvest.patch) patch_value (autojob.harvest.patch.Patch 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) populate_new_task_tree() (in module autojob.advance.advance) pot_type (autojob.calculation.calculation.Pseudopotential attribute) prepare_input_atoms() (autojob.calculation.vibration.Vibration method) (autojob.task.Task method) progression (autojob.workflow.Step attribute) Pseudopotential (class in autojob.calculation.calculation) pseudopotentials (autojob.calculation.calculation.CalculationInputs attribute) PSI4 (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) PYTHON_SCRIPT (autojob.settings.AutojobSettings attribute) PYTHON_TEMPLATE (autojob.settings.AutojobSettings attribute)

Q

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

queued_time (autojob.coordinator.job.JobStats property)

R

RadiobuttonPanel (class in autojob.coordinator.gui.widgets) RAZI (autojob.hpc.Partition attribute) rcubed_moments (autojob.calculation.charge.DDEC6Analysis attribute) read_energy() (in module autojob.calculation.calculation) read_forces() (in module autojob.calculation.calculation) RECORD_FILE (autojob.settings.AutojobSettings attribute) reduce_sparse_vector() (in module autojob.utils) (in module autojob.utils.parsing) reference (autojob.harvest.mechanism.ElementaryStep attribute) 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) reset_cbs() (autojob.coordinator.gui.structure_selection.GroupButtonFrame method) restart-relaxation command line option ---no-recursive --auto-restart --bader --calc-mod --carry-over --chargemol --config --file-size-limit --no-auto-restart --no-bader --no-chargemol --no-submit --path --recursive --slurm-mod --submit --verbose -a -b -C -c -L -p -R -S -v

restart_limit (autojob.coordinator.gui.job_submission.JobSubmissionParameters attribute) restart_relaxation() (in module autojob.next.relaxation) rfourth_moments (autojob.calculation.charge.DDEC6Analysis attribute) rsquared_moments (autojob.calculation.charge.DDEC6Analysis attribute) rt_panel (autojob.coordinator.gui.job_submission.JobSubmissionPanels attribute) run() (in module autojob.coordinator.gui.gui) run-vibration command line option ---no-recursive --calc-mod --carry-over --file-size-limit --infrared --no-infrared --no-submit --path --recursive --slurm-mod --submit --unfreeze-tag --verbose -c -I -L -p -R -S -v run_bader (autojob.calculation.calculation.CalculationInputs attribute) run_chargemol (autojob.calculation.calculation.CalculationInputs attribute) run_jobs() (autojob.coordinator.coordinator.Coordinator method) run_time (autojob.coordinator.gui.job_submission.JobSubmissionParameters attribute) (autojob.coordinator.job.JobStats property) RUNNING (autojob.task.TaskOutcome attribute) RunTimeDict (class in autojob.coordinator.gui.job_submission) RunTimePanel (class in autojob.coordinator.gui.job_submission)

S

scheduler_inputs (autojob.calculation.calculation.Calculation attribute) scheduler_outputs (autojob.calculation.calculation.Calculation attribute) SchedulerError (class in autojob.hpc) SchedulerInputs (class in autojob.hpc) SchedulerOutputs (class in autojob.hpc) 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.calculation.parameters) serialize_date_created() (autojob.study.Study method) serialize_ids() (autojob.task.TaskMetadata static method) serialize_last_updated() (autojob.task.TaskMetadata static method) serialize_mail_type() (autojob.hpc.SchedulerInputs method) serialize_memory() (in module autojob.hpc) serialize_partitions() (autojob.hpc.SchedulerInputs method) serialize_tags() (autojob.task.TaskMetadata static method) serialize_tasks() (autojob.study.Study method) (autojob.study_group.StudyGroup method) serialize_time() (in module autojob.hpc) serialize_types() (autojob.task.TaskMetadata static method) 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) settings_customise_sources() (autojob.settings.AutojobSettings class method) setup_task() (in module autojob.advance.advance) shift (autojob.calculation.charge.BaderDensity attribute) SIESTA (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) SINGLE (autojob.hpc.Partition attribute) SLURM_SCRIPT (autojob.settings.AutojobSettings attribute) SLURM_TEMPLATE (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.calculation.parameters.CalculatorParameter property) specials (autojob.coordinator.job.CalculationParameter property) spin_moments (autojob.calculation.charge.DDEC6Analysis attribute) Step (class in autojob.workflow) stress (autojob.calculation.calculation.CalculationOutputs 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 (class in autojob.study) study_configuration (autojob.coordinator.gui.gui.CoordinatorTabs attribute) STUDY_FILE (autojob.settings.AutojobSettings attribute) STUDY_GROUP_FILE (autojob.settings.AutojobSettings attribute) study_group_id (autojob.study.Study attribute) (autojob.study_group.StudyGroup attribute) (autojob.task.TaskMetadata attribute) study_id (autojob.study.Study attribute) (autojob.task.TaskMetadata attribute) study_summary (autojob.coordinator.gui.summary.SummaryFrames attribute) study_type (autojob.coordinator.coordinator.Coordinator property) (autojob.study.Study attribute) (autojob.task.TaskMetadata attribute) StudyConfigurationTab (class in autojob.coordinator.gui.study_configuration) StudyGroup (class in autojob.study_group) 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.advance.advance) substitute_context() (in module autojob.next) substitute_placeholders() (in module autojob.utils.templates) SUCCESS (autojob.task.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) symbols (autojob.calculation.calculation.Pseudopotential attribute)

T

tags (autojob.task.TaskMetadata attribute) Task (class in autojob.task) TASK_FILE (autojob.settings.AutojobSettings attribute) task_id (autojob.task.TaskMetadata attribute) task_inputs (autojob.task.Task attribute) task_metadata (autojob.task.Task attribute) task_outputs (autojob.task.Task attribute) task_type (autojob.workflow.Step attribute) TaskInputs (class in autojob.task) TaskMetadata (class in autojob.task) TaskOutcome (class in autojob.task) TaskOutputs (class in autojob.task) tasks (autojob.study.Study attribute) TEMPLATE autojob-harvest command line option TEMPLATE_DIR (autojob.settings.AutojobSettings attribute) time (autojob.hpc.SchedulerInputs attribute)

TIME_LIMIT (autojob.coordinator.job.JobError attribute) time_limit (autojob.hpc.Partition property) TIME_LIMIT (autojob.hpc.SchedulerError attribute) time_validator() (autojob.hpc.SchedulerOutputs method) TimedeltaTuple (class in autojob.utils.parsing) TIP3P (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) TIP4P (autojob.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) to_directory() (autojob.study.Study method) (autojob.study_group.StudyGroup method) (autojob.task.Task 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.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute)

U

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_metadata_file() (in module autojob.advance.advance) 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_task_metadata() (in module autojob.advance.advance) update_values() (autojob.hpc.SchedulerInputs static method) uri (autojob.task.TaskMetadata attribute) use_default() (autojob.coordinator.gui.parameter_selection.ParameterPanel method)

V

vacuum_charge (autojob.calculation.charge.BaderAnalysis attribute) vacuum_volume (autojob.calculation.charge.BaderAnalysis attribute) val_to_native() (in module autojob.coordinator.validation) (in module autojob.utils) validate() (autojob.calculation.parameters.CalculatorParameter method) (autojob.calculation.parameters.MappingParameter method) (autojob.calculation.parameters.NumberMappingParameter method) (autojob.calculation.parameters.NumberParameter method) (autojob.calculation.parameters.NumberSequenceParameter method) (autojob.calculation.parameters.SequenceParameter method) (autojob.coordinator.job.CalculationParameter method) validate_ase_class() (autojob.calculation.calculation.CalculationInputs class method) validate_ids() (autojob.task.TaskMetadata 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.calculation.parameters.NumberRange method) validate_partitions() (autojob.hpc.SchedulerInputs class method) validate_structures() (autojob.coordinator.gui.groups.StructureGroup static method) validate_tags() (autojob.task.TaskMetadata class 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.calculation.parameters.CalculatorType attribute) (autojob.coordinator.classification.CalculatorType attribute) VaspError VaspJob (class in autojob.coordinator.vasp) VaspParameters (class in autojob.calculation.vasp.vasp) vectorize_underscored_data() (in module autojob.utils) (in module autojob.utils.parsing) VIB (autojob.coordinator.classification.CalculationType attribute) Vibration (class in autojob.calculation.vibration) vibration_inputs (autojob.calculation.vibration.Vibration attribute) vibration_outputs (autojob.calculation.vibration.Vibration attribute) vibrational_frequencies (autojob.calculation.vibration.VibrationOutputs attribute) VibrationInputs (class in autojob.calculation.vibration) VibrationOutputs (class in autojob.calculation.vibration) 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.calculation.calculation.Analysis attribute) (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.task.TaskMetadata attribute) (autojob.workflow.Step attribute)

write_inputs() (autojob.calculation.calculation.Calculation method) (autojob.task.Task method) write_python_script() (autojob.calculation.calculation.Calculation method) (autojob.calculation.infrared.Infrared method) (autojob.calculation.vibration.Vibration method) write_script() (autojob.calculation.calculation.Calculation method) (autojob.task.Task method)

X

x (autojob.calculation.charge.BaderData attribute)

xc_override (autojob.calculation.calculation.CalculationInputs attribute)

Y

y (autojob.calculation.charge.BaderData attribute)

Z

z (autojob.calculation.charge.BaderData attribute)

zero_point_energy (autojob.calculation.vibration.VibrationOutputs attribute)