Index

A

AbiFileField (class in abiflows.core.models) AbiFireTask (class in abiflows.fireworks.tasks.abinit_tasks) abiflows (module) abiflows.core (module) abiflows.core.controllers (module) abiflows.core.mastermind_abc (module) abiflows.core.models (module) abiflows.core.release (module) abiflows.core.testing (module) abiflows.database (module) abiflows.database.mongoengine (module) abiflows.database.mongoengine.abinit_mixins (module) abiflows.database.mongoengine.abinit_results (module) abiflows.database.mongoengine.mixins (module) abiflows.database.mongoengine.utils (module) abiflows.fireworks (module) abiflows.fireworks.tasks (module) abiflows.fireworks.tasks.abinit_common (module) abiflows.fireworks.tasks.abinit_tasks (module) abiflows.fireworks.tasks.abinit_tasks_src (module) abiflows.fireworks.tasks.analysis_tasks (module) abiflows.fireworks.tasks.flow_wrapper_tasks (module) abiflows.fireworks.tasks.handlers (module) abiflows.fireworks.tasks.src_tasks_abc (module) abiflows.fireworks.tasks.utility_tasks (module) abiflows.fireworks.tasks.vasp_sets (module) abiflows.fireworks.tasks.vasp_tasks_src (module) abiflows.fireworks.utils (module) abiflows.fireworks.utils.custodian_utils (module) abiflows.fireworks.utils.databases (module) abiflows.fireworks.utils.fw_utils (module) abiflows.fireworks.utils.math_utils (module) abiflows.fireworks.utils.task_history (module) abiflows.fireworks.utils.time_utils (module) abiflows.fireworks.workflows (module) abiflows.fireworks.workflows.abinit_workflows (module) abiflows.fireworks.workflows.vasp_workflows (module) abiflows.utils (module) abiflows.utils.factors (module) AbiflowsTest (class in abiflows.core.testing) AbiFWError AbiGridFSProxy (class in abiflows.core.models) AbiGzipFileField (class in abiflows.core.models) AbiGzipFSProxy (class in abiflows.core.models) abinit_cmd() (abiflows.fireworks.utils.fw_utils.FWTaskManager.FWPolicy property) abinit_input (abiflows.database.mongoengine.abinit_results.DfptResult attribute) (abiflows.database.mongoengine.abinit_results.DteResult attribute) (abiflows.database.mongoengine.abinit_results.PhononResult attribute) (abiflows.database.mongoengine.abinit_results.RelaxResult attribute) abinit_output (abiflows.database.mongoengine.abinit_results.DfptResult attribute) (abiflows.database.mongoengine.abinit_results.DteResult attribute) (abiflows.database.mongoengine.abinit_results.PhononResult attribute) (abiflows.database.mongoengine.abinit_results.RelaxResult attribute) ABINIT_STOP (abiflows.fireworks.utils.task_history.TaskEvent attribute) AbinitBasicInputMixin (class in abiflows.database.mongoengine.abinit_mixins) AbinitController (class in abiflows.core.controllers) AbinitControlTask (class in abiflows.fireworks.tasks.abinit_tasks_src) AbinitDftpOutputMixin (class in abiflows.database.mongoengine.abinit_mixins) AbinitGSOutputMixin (class in abiflows.database.mongoengine.abinit_mixins) AbinitHandler (class in abiflows.fireworks.tasks.handlers) AbinitPhononOutputMixin (class in abiflows.database.mongoengine.abinit_mixins) AbinitPseudoData (class in abiflows.database.mongoengine.abinit_mixins) AbinitRunTask (class in abiflows.fireworks.tasks.abinit_tasks_src) AbinitRuntimeError AbinitSetupTask (class in abiflows.fireworks.tasks.abinit_tasks_src) AbinitSRCMixin (class in abiflows.fireworks.tasks.abinit_tasks_src) AbinitTaskHelper (class in abiflows.fireworks.tasks.abinit_tasks_src) AbinitZenobeSlaveMemoryController (class in abiflows.core.controllers) abiopen() (abiflows.core.models.AbiGridFSProxy method) (abiflows.core.models.AbiGzipFSProxy method) abipy_manager() (abiflows.fireworks.utils.fw_utils.FWTaskManager.FWPolicy property) AbstractFWWorkflow (class in abiflows.fireworks.workflows.abinit_workflows) (class in abiflows.fireworks.workflows.vasp_workflows) Action (class in abiflows.core.mastermind_abc) actions() (abiflows.core.mastermind_abc.ControllerNote property) (abiflows.core.mastermind_abc.ControlReport property) add_anaddb_dfpt_fw() (abiflows.fireworks.workflows.abinit_workflows.DfptFWWorkflow method) add_anaddb_dte_fw() (abiflows.fireworks.workflows.abinit_workflows.DteFWWorkflow method) add_anaddb_ph_bs_fw() (abiflows.fireworks.workflows.abinit_workflows.PhononFWWorkflow method) add_anaddb_task() (abiflows.fireworks.workflows.abinit_workflows.PiezoElasticFWWorkflow method) (abiflows.fireworks.workflows.abinit_workflows.PiezoElasticFWWorkflowSRC method) add_bader_task() (abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow method) add_controller() (abiflows.core.mastermind_abc.ControlProcedure method) add_controller_note() (abiflows.core.mastermind_abc.ControlReport method) add_controller_notes() (abiflows.core.mastermind_abc.ControlReport method) add_controllers() (abiflows.core.mastermind_abc.ControlProcedure method)

add_cut3d_den_to_cube_task() (abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow method) add_db_insert() (abiflows.fireworks.workflows.vasp_workflows.AbstractFWWorkflow method) add_db_insert_and_cleanup() (abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow method) add_final_cleanup() (abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow method) add_metadata() (abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow method) (abiflows.fireworks.workflows.vasp_workflows.AbstractFWWorkflow method) add_mongoengine_db_insertion() (abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow method) add_mrgddb_task() (abiflows.fireworks.workflows.abinit_workflows.PiezoElasticFWWorkflow method) add_problem() (abiflows.core.mastermind_abc.ControllerNote method) add_spec_to_all_fws() (abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow method) (abiflows.fireworks.workflows.vasp_workflows.AbstractFWWorkflow method) add_to_db() (abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow method) (abiflows.fireworks.workflows.vasp_workflows.AbstractFWWorkflow method) additional_task_info() (abiflows.fireworks.tasks.abinit_tasks_src.AbinitSetupTask method) (abiflows.fireworks.tasks.src_tasks_abc.RunTask method) (abiflows.fireworks.tasks.src_tasks_abc.SetupTask method) additional_update_spec() (abiflows.fireworks.tasks.abinit_tasks_src.AbinitTaskHelper method) (abiflows.fireworks.tasks.vasp_tasks_src.VaspTaskHelper method) allow_completed() (abiflows.fireworks.tasks.handlers.AbinitHandler property) (abiflows.fireworks.tasks.handlers.MemoryHandler property) (abiflows.fireworks.tasks.handlers.WalltimeHandler property) (abiflows.fireworks.utils.custodian_utils.SRCErrorHandler property) allow_fizzled() (abiflows.fireworks.tasks.handlers.AbinitHandler property) (abiflows.fireworks.tasks.handlers.MemoryHandler property) (abiflows.fireworks.tasks.handlers.WalltimeHandler property) (abiflows.fireworks.utils.custodian_utils.SRCErrorHandler property) allow_local_restart() (abiflows.fireworks.utils.fw_utils.FWTaskManager.FWPolicy property) ALLOWED_CHARS (abiflows.fireworks.tasks.src_tasks_abc.SRCTaskIndex attribute) ALLOWED_CONTROL_ITEMS (abiflows.core.mastermind_abc.ControlledItemType attribute) anaddb_cmd() (abiflows.fireworks.utils.fw_utils.FWTaskManager.FWPolicy property) anaddb_nc (abiflows.database.mongoengine.abinit_mixins.AbinitPhononOutputMixin attribute) (abiflows.database.mongoengine.abinit_results.DteAbinitOutput attribute) anaddb_nc_path() (abiflows.fireworks.tasks.abinit_tasks.AnaDdbAbinitTask property) AnaDdbAbinitTask (class in abiflows.fireworks.tasks.abinit_tasks) anonymous_formula (abiflows.database.mongoengine.mixins.MaterialMixin attribute) append_fw() (abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow method) (abiflows.fireworks.workflows.vasp_workflows.AbstractFWWorkflow method) append_fw_to_wf() (in module abiflows.fireworks.utils.fw_utils) apply() (abiflows.core.mastermind_abc.Action method) apply_corrections() (abiflows.fireworks.tasks.utility_tasks.CheckTask method) apply_corrections_to_spec() (in module abiflows.fireworks.tasks.utility_tasks) as_dict() (abiflows.core.controllers.AbinitController method) (abiflows.core.controllers.AbinitZenobeSlaveMemoryController method) (abiflows.core.controllers.MemoryController method) (abiflows.core.controllers.SimpleValidatorController method) (abiflows.core.controllers.UltimateMemoryController method) (abiflows.core.controllers.VaspNEBValidatorController method) (abiflows.core.controllers.VaspXMLValidatorController method) (abiflows.core.controllers.WalltimeController method) (abiflows.core.mastermind_abc.Action method) (abiflows.core.mastermind_abc.ControlledItemType method) (abiflows.core.mastermind_abc.Controller method) (abiflows.core.mastermind_abc.ControllerNote method) (abiflows.core.mastermind_abc.ControlProcedure method) (abiflows.core.mastermind_abc.ControlReport method) (abiflows.database.mongoengine.utils.DatabaseData method) (abiflows.fireworks.tasks.abinit_tasks.AbinitRuntimeError method) (abiflows.fireworks.tasks.abinit_tasks.ElasticComplianceTensor method) (abiflows.fireworks.tasks.abinit_tasks.RestartInfo method) (abiflows.fireworks.tasks.abinit_tasks_src.AbinitTaskHelper method) (abiflows.fireworks.tasks.abinit_tasks_src.RestartInfo method) (abiflows.fireworks.tasks.handlers.AbinitHandler method) (abiflows.fireworks.tasks.handlers.MemoryHandler method) (abiflows.fireworks.tasks.handlers.WalltimeHandler method) (abiflows.fireworks.tasks.src_tasks_abc.FWTime method) (abiflows.fireworks.tasks.src_tasks_abc.SRCCleaner method) (abiflows.fireworks.tasks.src_tasks_abc.SRCCleanerOptions method) (abiflows.fireworks.tasks.src_tasks_abc.SRCCleaning method) (abiflows.fireworks.tasks.src_tasks_abc.SRCFWTime method) (abiflows.fireworks.tasks.src_tasks_abc.SRCTaskIndex method) (abiflows.fireworks.tasks.vasp_tasks_src.RestartInfo method) (abiflows.fireworks.tasks.vasp_tasks_src.VaspTaskHelper method) (abiflows.fireworks.utils.custodian_utils.MonitoringSRCErrorHandler method) (abiflows.fireworks.utils.custodian_utils.SRCErrorHandler method) (abiflows.fireworks.utils.databases.MongoDatabase method) (abiflows.fireworks.utils.databases.StorageServer method) (abiflows.fireworks.utils.task_history.TaskEvent method) (abiflows.fireworks.utils.task_history.TaskHistory method) (abiflows.fireworks.utils.time_utils.TimeReport method) as_dict_no_credentials() (abiflows.database.mongoengine.utils.DatabaseData method) assertFwSerializable() (abiflows.core.testing.AbiflowsTest method) AUTOPARAL (abiflows.fireworks.utils.task_history.TaskEvent attribute) autoparal() (abiflows.fireworks.tasks.abinit_tasks.AbiFireTask method) (abiflows.fireworks.tasks.abinit_tasks.AutoparalTask method) (abiflows.fireworks.utils.fw_utils.FWTaskManager.FWPolicy property) AutoparalTask (class in abiflows.fireworks.tasks.abinit_tasks)

B

BaderTask (class in abiflows.fireworks.tasks.abinit_tasks_src) BasicAbinitTaskMixin (class in abiflows.fireworks.tasks.abinit_tasks)

BecTask (class in abiflows.fireworks.tasks.abinit_tasks) BecTaskHelper (class in abiflows.fireworks.tasks.abinit_tasks_src)

C

CalculationMetadataMixin (class in abiflows.database.mongoengine.mixins) CalculationTypeMixin (class in abiflows.database.mongoengine.mixins) can_validate (abiflows.core.controllers.AbinitController attribute) (abiflows.core.controllers.SimpleValidatorController attribute) (abiflows.core.controllers.VaspNEBValidatorController attribute) (abiflows.core.controllers.VaspXMLValidatorController attribute) (abiflows.core.mastermind_abc.Controller attribute) check() (abiflows.fireworks.tasks.handlers.AbinitHandler method) (abiflows.fireworks.tasks.handlers.MemoryHandler method) (abiflows.fireworks.tasks.handlers.UltimateMemoryHandler method) (abiflows.fireworks.tasks.handlers.WalltimeHandler method) check_parameters_convergence() (abiflows.fireworks.tasks.abinit_tasks.AbiFireTask method) (abiflows.fireworks.tasks.abinit_tasks.RelaxDilatmxFWTask method) check_recurrence() (abiflows.fireworks.tasks.src_tasks_abc.SRCCleaner method) CheckMemoryTask (class in abiflows.fireworks.tasks.utility_tasks) CheckTask (class in abiflows.fireworks.tasks.utility_tasks) ChemEnvLightStructureEnvironmentsTask (class in abiflows.fireworks.tasks.analysis_tasks) ChemEnvStructureEnvironmentsTask (class in abiflows.fireworks.tasks.analysis_tasks) chemsys (abiflows.database.mongoengine.mixins.MaterialMixin attribute) clean() (abiflows.core.mastermind_abc.Cleaner method) (abiflows.fireworks.tasks.src_tasks_abc.SRCCleaner method) (abiflows.fireworks.tasks.src_tasks_abc.SRCCleaning method) clean_all() (abiflows.fireworks.tasks.src_tasks_abc.SRCCleanerOptions class method) clean_all_except_last() (abiflows.fireworks.tasks.src_tasks_abc.SRCCleanerOptions class method) Cleaner (class in abiflows.core.mastermind_abc) cleaners() (abiflows.fireworks.tasks.src_tasks_abc.SRCCleaner property) cluster (abiflows.database.mongoengine.mixins.CalculationMetadataMixin attribute) completed (abiflows.core.models.MongoFlow attribute) conclude_task() (abiflows.fireworks.tasks.abinit_tasks.AbiFireTask method) (abiflows.fireworks.tasks.abinit_tasks.DdkTask method) (abiflows.fireworks.tasks.abinit_tasks_src.AbinitTaskHelper method) (abiflows.fireworks.tasks.abinit_tasks_src.DdkTaskHelper method) (abiflows.fireworks.tasks.vasp_tasks_src.VaspTaskHelper method) config() (abiflows.fireworks.tasks.abinit_tasks_src.AbinitRunTask method) (abiflows.fireworks.tasks.src_tasks_abc.RunTask method) (abiflows.fireworks.tasks.vasp_tasks_src.VaspRunTask method) config_run() (abiflows.fireworks.tasks.abinit_tasks.AbiFireTask method) connect() (abiflows.fireworks.utils.databases.StorageServer method) connect_mongoengine() (abiflows.database.mongoengine.utils.DatabaseData method) continue_unconverged_on_rerun() (abiflows.fireworks.utils.fw_utils.FWTaskManager.FWPolicy property) control_str() (abiflows.fireworks.tasks.src_tasks_abc.SRCTaskIndex property) ControlError

controlled_item_types() (abiflows.core.mastermind_abc.Controller property) ControlledItemType (class in abiflows.core.mastermind_abc) Controller (class in abiflows.core.mastermind_abc) ControllerNote (class in abiflows.core.mastermind_abc) ControlProcedure (class in abiflows.core.mastermind_abc) ControlReport (class in abiflows.core.mastermind_abc) ControlTask (class in abiflows.fireworks.tasks.src_tasks_abc) copy_deps() (abiflows.fireworks.utils.fw_utils.FWTaskManager.FWPolicy property) core_num (abiflows.database.mongoengine.mixins.RunStatsMixin attribute) correct() (abiflows.fireworks.tasks.handlers.AbinitHandler method) (abiflows.fireworks.tasks.handlers.MemoryHandler method) (abiflows.fireworks.tasks.handlers.UltimateMemoryHandler method) (abiflows.fireworks.tasks.handlers.WalltimeHandler method) CORRECTIONS (abiflows.fireworks.utils.task_history.TaskEvent attribute) created_on (abiflows.database.mongoengine.mixins.DateMixin attribute) createSRCFireworks() (in module abiflows.fireworks.tasks.src_tasks_abc) createSRCFireworksOld() (in module abiflows.fireworks.tasks.utility_tasks) createVaspSRCFireworks() (in module abiflows.fireworks.tasks.vasp_tasks_src) CRITICAL_EVENTS (abiflows.fireworks.tasks.abinit_tasks.AbiFireTask attribute) (abiflows.fireworks.tasks.abinit_tasks.DfptTask attribute) (abiflows.fireworks.tasks.abinit_tasks.DteTask attribute) (abiflows.fireworks.tasks.abinit_tasks.HybridFWTask attribute) (abiflows.fireworks.tasks.abinit_tasks.NscfFWTask attribute) (abiflows.fireworks.tasks.abinit_tasks.RelaxFWTask attribute) (abiflows.fireworks.tasks.abinit_tasks.ScfFWTask attribute) (abiflows.fireworks.tasks.abinit_tasks_src.AbinitTaskHelper attribute) (abiflows.fireworks.tasks.abinit_tasks_src.DfptTaskHelper attribute) (abiflows.fireworks.tasks.abinit_tasks_src.NscfTaskHelper attribute) (abiflows.fireworks.tasks.abinit_tasks_src.RelaxTaskHelper attribute) (abiflows.fireworks.tasks.abinit_tasks_src.ScfTaskHelper attribute) (abiflows.fireworks.tasks.vasp_tasks_src.VaspTaskHelper attribute) crystal_system (abiflows.database.mongoengine.mixins.SpaceGroupMixin attribute) CURRENT_SRC_STATES_ALLOWED (abiflows.fireworks.tasks.src_tasks_abc.SRCCleanerOptions attribute) current_src_states_allowed() (abiflows.fireworks.tasks.src_tasks_abc.SRCCleanerOptions property) current_task_info() (abiflows.fireworks.tasks.abinit_tasks.AbiFireTask method) (abiflows.fireworks.tasks.abinit_tasks.MergeDdbAbinitTask method) (abiflows.fireworks.tasks.abinit_tasks.RelaxFWTask method) custom (abiflows.database.mongoengine.mixins.CustomFieldMixin attribute) CustomFieldMixin (class in abiflows.database.mongoengine.mixins) cut3d_cmd() (abiflows.fireworks.utils.fw_utils.FWTaskManager.FWPolicy property) CUT3D_OPTIONS (abiflows.fireworks.tasks.abinit_tasks_src.Cut3DAbinitTaskOld attribute) Cut3DAbinitTask (class in abiflows.fireworks.tasks.abinit_tasks_src) Cut3DAbinitTaskOld (class in abiflows.fireworks.tasks.abinit_tasks_src)

D

DatabaseData (class in abiflows.database.mongoengine.utils) DatabaseInsertTask (class in abiflows.fireworks.tasks.utility_tasks) DateMixin (class in abiflows.database.mongoengine.mixins) dchide (abiflows.database.mongoengine.abinit_results.DteAbinitOutput attribute) dchidt (abiflows.database.mongoengine.abinit_results.DteAbinitOutput attribute) ddb (abiflows.core.models.MongoFiles attribute) (abiflows.database.mongoengine.abinit_mixins.AbinitDftpOutputMixin attribute) dde_input (abiflows.database.mongoengine.abinit_results.DfptAbinitInput attribute) (abiflows.database.mongoengine.abinit_results.DteAbinitInput attribute) (abiflows.database.mongoengine.abinit_results.PhononAbinitInput attribute) DdeTask (class in abiflows.fireworks.tasks.abinit_tasks) DdeTaskHelper (class in abiflows.fireworks.tasks.abinit_tasks_src) ddk_input (abiflows.database.mongoengine.abinit_results.DfptAbinitInput attribute) (abiflows.database.mongoengine.abinit_results.DteAbinitInput attribute) (abiflows.database.mongoengine.abinit_results.PhononAbinitInput attribute) DdkTask (class in abiflows.fireworks.tasks.abinit_tasks) DdkTaskHelper (class in abiflows.fireworks.tasks.abinit_tasks_src) delete() (abiflows.core.models.MongoFiles method) (abiflows.core.models.MongoFlow method) delete_files() (abiflows.fireworks.tasks.utility_tasks.FinalCleanUpTask static method) den_to_cube() (abiflows.fireworks.tasks.abinit_tasks_src.Cut3DAbinitTask class method) (abiflows.fireworks.tasks.abinit_tasks_src.Cut3DAbinitTaskOld class method)

DfptAbinitInput (class in abiflows.database.mongoengine.abinit_results) DfptAbinitOutput (class in abiflows.database.mongoengine.abinit_results) DfptFWWorkflow (class in abiflows.fireworks.workflows.abinit_workflows) DfptResult (class in abiflows.database.mongoengine.abinit_results) DfptResult.DoesNotExist DfptResult.MultipleObjectsReturned DfptTask (class in abiflows.fireworks.tasks.abinit_tasks) DfptTaskHelper (class in abiflows.fireworks.tasks.abinit_tasks_src) dilatmx (abiflows.database.mongoengine.abinit_mixins.AbinitBasicInputMixin attribute) dir_names (abiflows.database.mongoengine.mixins.DirectoryMixin attribute) DirectoryMixin (class in abiflows.database.mongoengine.mixins) disconnect() (abiflows.fireworks.utils.databases.StorageServer method) divisors() (in module abiflows.fireworks.utils.math_utils) dte_input (abiflows.database.mongoengine.abinit_results.DfptAbinitInput attribute) (abiflows.database.mongoengine.abinit_results.DteAbinitInput attribute) DteAbinitInput (class in abiflows.database.mongoengine.abinit_results) DteAbinitOutput (class in abiflows.database.mongoengine.abinit_results) DteFWWorkflow (class in abiflows.fireworks.workflows.abinit_workflows) DteResult (class in abiflows.database.mongoengine.abinit_results) DteResult.DoesNotExist DteResult.MultipleObjectsReturned DteTask (class in abiflows.fireworks.tasks.abinit_tasks)

E

ec_path() (abiflows.fireworks.tasks.abinit_tasks.AnaDdbAbinitTask property) ecut (abiflows.database.mongoengine.abinit_mixins.AbinitBasicInputMixin attribute) efermi (abiflows.database.mongoengine.mixins.GroundStateOutputMixin attribute) elapsed_time (abiflows.database.mongoengine.mixins.RunStatsMixin attribute) ElasticComplianceTensor (class in abiflows.fireworks.tasks.abinit_tasks) elements (abiflows.database.mongoengine.mixins.MaterialMixin attribute) eps0 (abiflows.database.mongoengine.abinit_results.DteAbinitOutput attribute) epsinf (abiflows.database.mongoengine.abinit_results.DteAbinitOutput attribute) ERROR (abiflows.fireworks.tasks.abinit_tasks.ErrorCode attribute) (abiflows.fireworks.utils.task_history.TaskEvent attribute) ERROR_CODE (abiflows.fireworks.tasks.abinit_tasks.AbinitRuntimeError attribute) (abiflows.fireworks.tasks.abinit_tasks.InitializationError attribute) (abiflows.fireworks.tasks.abinit_tasks.PostProcessError attribute) (abiflows.fireworks.tasks.abinit_tasks.RestartError attribute) (abiflows.fireworks.tasks.abinit_tasks.UnconvergedError attribute) (abiflows.fireworks.tasks.abinit_tasks.UnconvergedParametersError attribute) (abiflows.fireworks.tasks.abinit_tasks.WalltimeError attribute)

ERROR_NOFIX (abiflows.core.mastermind_abc.ControllerNote attribute) ERROR_RECOVERABLE (abiflows.core.mastermind_abc.ControllerNote attribute) ERROR_STATES (abiflows.core.mastermind_abc.ControllerNote attribute) ERROR_UNRECOVERABLE (abiflows.core.mastermind_abc.ControllerNote attribute) ErrorCode (class in abiflows.fireworks.tasks.abinit_tasks) EVERYTHING_OK (abiflows.core.mastermind_abc.ControllerNote attribute) execution_date (abiflows.database.mongoengine.mixins.CalculationMetadataMixin attribute) extended_dict() (abiflows.fireworks.tasks.abinit_tasks.ElasticComplianceTensor method)

F

fetch_previous_info() (abiflows.fireworks.tasks.abinit_tasks_src.AbinitSetupTask method) (abiflows.fireworks.tasks.src_tasks_abc.SetupTask method) (abiflows.fireworks.tasks.vasp_tasks_src.VaspSetupTask method) file() (abiflows.core.mastermind_abc.ControlledItemType class method) file_transfers() (abiflows.fireworks.tasks.abinit_tasks_src.AbinitSetupTask method) (abiflows.fireworks.tasks.src_tasks_abc.SetupTask method) (abiflows.fireworks.tasks.vasp_tasks_src.VaspSetupTask method) filesfile_string() (abiflows.fireworks.tasks.abinit_tasks.AbiFireTask property) (abiflows.fireworks.tasks.abinit_tasks.AnaDdbAbinitTask property) (abiflows.fireworks.tasks.abinit_tasks_src.AbinitSetupTask property) fill_from_structure() (abiflows.database.mongoengine.mixins.SpaceGroupMixin method) final_energy (abiflows.database.mongoengine.mixins.GroundStateOutputMixin attribute) final_structure (abiflows.core.models.MongoTaskResults attribute) FinalCleanUpTask (class in abiflows.fireworks.tasks.utility_tasks) FINALIZED (abiflows.core.mastermind_abc.ControlReport attribute) (abiflows.fireworks.utils.task_history.TaskEvent attribute) finalized() (abiflows.core.mastermind_abc.ControlReport property) FireTaskWithFlow (class in abiflows.fireworks.tasks.flow_wrapper_tasks) fix_abicritical() (abiflows.core.controllers.AbinitController method) (abiflows.fireworks.tasks.abinit_tasks.AbiFireTask method) fix_fworker() (abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow method) from_any() (abiflows.fireworks.tasks.src_tasks_abc.SRCTaskIndex class method) from_controllers() (abiflows.fireworks.tasks.src_tasks_abc.ControlTask class method) from_dict() (abiflows.core.controllers.AbinitController class method) (abiflows.core.controllers.AbinitZenobeSlaveMemoryController class method) (abiflows.core.controllers.MemoryController class method) (abiflows.core.controllers.SimpleValidatorController class method) (abiflows.core.controllers.UltimateMemoryController class method) (abiflows.core.controllers.VaspNEBValidatorController class method) (abiflows.core.controllers.VaspXMLValidatorController class method) (abiflows.core.controllers.WalltimeController class method) (abiflows.core.mastermind_abc.Action class method) (abiflows.core.mastermind_abc.ControlledItemType class method) (abiflows.core.mastermind_abc.Controller method) (abiflows.core.mastermind_abc.ControllerNote class method) (abiflows.core.mastermind_abc.ControlProcedure class method) (abiflows.core.mastermind_abc.ControlReport class method) (abiflows.database.mongoengine.utils.DatabaseData class method) (abiflows.fireworks.tasks.abinit_tasks.AbinitRuntimeError class method) (abiflows.fireworks.tasks.abinit_tasks.BasicAbinitTaskMixin class method) (abiflows.fireworks.tasks.abinit_tasks.ElasticComplianceTensor class method) (abiflows.fireworks.tasks.abinit_tasks.RestartInfo class method) (abiflows.fireworks.tasks.abinit_tasks.UnconvergedError class method) (abiflows.fireworks.tasks.abinit_tasks_src.AbinitTaskHelper class method) (abiflows.fireworks.tasks.abinit_tasks_src.BaderTask class method) (abiflows.fireworks.tasks.abinit_tasks_src.Cut3DAbinitTask class method) (abiflows.fireworks.tasks.abinit_tasks_src.Cut3DAbinitTaskOld class method) (abiflows.fireworks.tasks.abinit_tasks_src.GeneratePiezoElasticFlowFWSRCAbinitTask class method) (abiflows.fireworks.tasks.abinit_tasks_src.RestartInfo class method) (abiflows.fireworks.tasks.handlers.AbinitHandler class method) (abiflows.fireworks.tasks.handlers.MemoryHandler class method) (abiflows.fireworks.tasks.handlers.WalltimeHandler class method) (abiflows.fireworks.tasks.src_tasks_abc.ControlTask class method) (abiflows.fireworks.tasks.src_tasks_abc.FWTime class method) (abiflows.fireworks.tasks.src_tasks_abc.ScriptRunTask class method) (abiflows.fireworks.tasks.src_tasks_abc.SRCCleaner class method) (abiflows.fireworks.tasks.src_tasks_abc.SRCCleanerOptions class method) (abiflows.fireworks.tasks.src_tasks_abc.SRCCleaning class method) (abiflows.fireworks.tasks.src_tasks_abc.SRCFWTime class method) (abiflows.fireworks.tasks.src_tasks_abc.SRCTaskIndex class method) (abiflows.fireworks.tasks.src_tasks_abc.SRCTaskMixin class method) (abiflows.fireworks.tasks.utility_tasks.CheckMemoryTask class method) (abiflows.fireworks.tasks.utility_tasks.CheckTask class method) (abiflows.fireworks.tasks.utility_tasks.DatabaseInsertTask class method) (abiflows.fireworks.tasks.utility_tasks.FinalCleanUpTask class method) (abiflows.fireworks.tasks.utility_tasks.MongoEngineDBInsertionTask class method) (abiflows.fireworks.tasks.vasp_tasks_src.GenerateNEBRelaxationTask class method) (abiflows.fireworks.tasks.vasp_tasks_src.GenerateVacanciesRelaxationTask class method) (abiflows.fireworks.tasks.vasp_tasks_src.RestartInfo class method) (abiflows.fireworks.tasks.vasp_tasks_src.VaspTaskHelper class method) (abiflows.fireworks.utils.custodian_utils.MonitoringSRCErrorHandler method) (abiflows.fireworks.utils.custodian_utils.SRCErrorHandler method) (abiflows.fireworks.utils.databases.MongoDatabase class method) (abiflows.fireworks.utils.databases.StorageServer class method) (abiflows.fireworks.utils.task_history.TaskEvent class method) (abiflows.fireworks.utils.task_history.TaskHistory class method) (abiflows.fireworks.utils.time_utils.TimeReport class method)

from_ec_nc_file() (abiflows.fireworks.tasks.abinit_tasks.ElasticComplianceTensor class method) from_factory() (abiflows.fireworks.workflows.abinit_workflows.DfptFWWorkflow class method) (abiflows.fireworks.workflows.abinit_workflows.DteFWWorkflow class method) (abiflows.fireworks.workflows.abinit_workflows.HybridOneShotFWWorkflow class method) (abiflows.fireworks.workflows.abinit_workflows.NscfFWWorkflowSRC class method) (abiflows.fireworks.workflows.abinit_workflows.PhononFWWorkflow class method) (abiflows.fireworks.workflows.abinit_workflows.PiezoElasticFWWorkflow class method) (abiflows.fireworks.workflows.abinit_workflows.PiezoElasticFWWorkflowSRC class method) (abiflows.fireworks.workflows.abinit_workflows.RelaxFWWorkflow class method) (abiflows.fireworks.workflows.abinit_workflows.ScfFWWorkflow class method) (abiflows.fireworks.workflows.abinit_workflows.ScfFWWorkflowSRC class method) from_file() (abiflows.fireworks.utils.fw_utils.FWTaskManager class method) from_flow() (abiflows.core.models.MongoFlow class method) from_fw_id() (abiflows.fireworks.tasks.src_tasks_abc.FWTime class method) (abiflows.fireworks.tasks.src_tasks_abc.SRCFWTime class method) from_gs_input() (abiflows.fireworks.workflows.abinit_workflows.DfptFWWorkflow class method) (abiflows.fireworks.workflows.abinit_workflows.DteFWWorkflow class method) (abiflows.fireworks.workflows.abinit_workflows.PhononFWWorkflow class method) from_helper() (abiflows.core.controllers.AbinitController class method) from_node() (abiflows.core.models.MongoEmbeddedNode class method) (abiflows.core.models.MongoFiles class method) (abiflows.core.models.MongoNode class method) from_string() (abiflows.core.mastermind_abc.Action class method) (abiflows.fireworks.tasks.src_tasks_abc.SRCTaskIndex class method) from_structure() (abiflows.fireworks.workflows.vasp_workflows.MPRelaxFWWorkflowSRC class method) from_task() (abiflows.core.models.MongoTask class method) (abiflows.core.models.MongoTaskResults class method) (abiflows.fireworks.tasks.src_tasks_abc.SRCTaskIndex class method) from_terminals() (abiflows.fireworks.workflows.vasp_workflows.MPNEBRelaxFWWorkflowSRC class method) from_user_config() (abiflows.fireworks.utils.fw_utils.FWTaskManager class method) from_work() (abiflows.core.models.MongoWork class method) full_formula (abiflows.database.mongoengine.mixins.MaterialMixin attribute) fw_id (abiflows.database.mongoengine.abinit_results.DfptResult attribute) (abiflows.database.mongoengine.abinit_results.DteResult attribute) (abiflows.database.mongoengine.abinit_results.PhononResult attribute) (abiflows.database.mongoengine.abinit_results.RelaxResult attribute) fw_policy_defaults (abiflows.fireworks.utils.fw_utils.FWTaskManager attribute) FWTaskManager (class in abiflows.fireworks.utils.fw_utils) FWTaskManager.FWPolicy (class in abiflows.fireworks.utils.fw_utils) FWTime (class in abiflows.fireworks.tasks.src_tasks_abc)

G

GenerateNEBRelaxationTask (class in abiflows.fireworks.tasks.vasp_tasks_src) GeneratePhononFlowFWAbinitTask (class in abiflows.fireworks.tasks.abinit_tasks) GeneratePiezoElasticFlowFWSRCAbinitTask (class in abiflows.fireworks.tasks.abinit_tasks_src) GenerateVacanciesRelaxationTask (class in abiflows.fireworks.tasks.vasp_tasks_src) get() (abiflows.fireworks.utils.databases.StorageServer method) get_all_elastic_tensors() (abiflows.fireworks.workflows.abinit_workflows.PiezoElasticFWWorkflow class method) (abiflows.fireworks.workflows.abinit_workflows.PiezoElasticFWWorkflowSRC class method) get_autoparal_fw() (abiflows.fireworks.workflows.abinit_workflows.DfptFWWorkflow method) (abiflows.fireworks.workflows.abinit_workflows.DteFWWorkflow method) (abiflows.fireworks.workflows.abinit_workflows.PhononFullFWWorkflow method) get_bader_charges() (abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow class method) get_bader_data() (abiflows.fireworks.tasks.abinit_tasks_src.BaderTask method) get_computed_entry() (abiflows.fireworks.tasks.abinit_tasks_src.RelaxTaskHelper method) (abiflows.fireworks.workflows.abinit_workflows.RelaxFWWorkflowSRC class method) get_ddb_list() (abiflows.fireworks.tasks.abinit_tasks.MergeDdbAbinitTask method) get_document_class_from_mixin() (abiflows.core.testing.AbiflowsTest method) get_elastic_tensor() (abiflows.fireworks.tasks.abinit_tasks.AnaDdbAbinitTask method) get_elastic_tensor_and_history() (abiflows.fireworks.workflows.abinit_workflows.PiezoElasticFWWorkflow class method) get_entry() (abiflows.fireworks.utils.databases.MongoDatabase method) get_event_report() (abiflows.core.controllers.AbinitController method) (abiflows.fireworks.tasks.abinit_tasks.AbiFireTask method) (abiflows.fireworks.tasks.abinit_tasks.MergeDdbAbinitTask method) get_events_by_types() (abiflows.fireworks.utils.task_history.TaskHistory method) get_final_mod_spec() (abiflows.fireworks.tasks.abinit_tasks.BasicAbinitTaskMixin method) get_final_structure() (abiflows.fireworks.tasks.abinit_tasks.RelaxFWTask method) (abiflows.fireworks.tasks.abinit_tasks_src.RelaxTaskHelper method) (abiflows.fireworks.tasks.vasp_tasks_src.MPRelaxTaskHelper method) (abiflows.fireworks.workflows.abinit_workflows.RelaxFWWorkflowSRC class method) (abiflows.fireworks.workflows.vasp_workflows.MPRelaxFWWorkflowSRC class method) get_final_structure_and_history() (abiflows.fireworks.workflows.abinit_workflows.RelaxFWWorkflow class method) (abiflows.fireworks.workflows.abinit_workflows.RelaxFWWorkflowSRC class method) get_fw_by_task_index() (in module abiflows.fireworks.utils.fw_utils) get_fw_task_manager() (abiflows.fireworks.tasks.abinit_tasks.BasicAbinitTaskMixin method) (abiflows.fireworks.tasks.abinit_tasks_src.AbinitSRCMixin method) (abiflows.fireworks.tasks.abinit_tasks_src.GeneratePiezoElasticFlowFWSRCAbinitTask method) (abiflows.fireworks.tasks.vasp_tasks_src.VaspSRCMixin method) (in module abiflows.fireworks.tasks.utility_tasks) get_fws() (abiflows.fireworks.tasks.abinit_tasks.GeneratePhononFlowFWAbinitTask method) (abiflows.fireworks.workflows.abinit_workflows.DfptFWWorkflow method) (abiflows.fireworks.workflows.abinit_workflows.DteFWWorkflow method) (abiflows.fireworks.workflows.abinit_workflows.PhononFullFWWorkflow method)

get_hirshfeld_charges() (abiflows.fireworks.tasks.abinit_tasks_src.Cut3DAbinitTask method) get_initial_objects_info() (abiflows.fireworks.tasks.abinit_tasks_src.AbinitControlTask method) (abiflows.fireworks.tasks.src_tasks_abc.ControlTask method) (abiflows.fireworks.tasks.vasp_tasks_src.VaspControlTask method) get_last_completed_launch() (in module abiflows.fireworks.utils.fw_utils) get_lp_and_fw_id_from_task() (in module abiflows.fireworks.utils.fw_utils) get_mongoengine_results() (abiflows.fireworks.workflows.abinit_workflows.DfptFWWorkflow class method) (abiflows.fireworks.workflows.abinit_workflows.DteFWWorkflow class method) (abiflows.fireworks.workflows.abinit_workflows.PhononFWWorkflow class method) (abiflows.fireworks.workflows.abinit_workflows.RelaxFWWorkflow class method) get_nebs_analysis() (abiflows.fireworks.workflows.vasp_workflows.MPNEBRelaxFWWorkflowSRC class method) get_pmg_elastic_tensor() (abiflows.fireworks.tasks.abinit_tasks.ElasticComplianceTensor method) get_proxy_obj() (abiflows.core.models.AbiFileField method) get_queue_adapter_update() (in module abiflows.fireworks.tasks.src_tasks_abc) (in module abiflows.fireworks.tasks.utility_tasks) get_queue_errors() (abiflows.core.controllers.QueueControllerMixin method) get_reduced_formula() (abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow method) get_runtime_secs() (abiflows.fireworks.workflows.abinit_workflows.RelaxFWWorkflow class method) get_setup_and_run_fw() (abiflows.fireworks.tasks.src_tasks_abc.ControlTask method) get_short_single_core_spec() (in module abiflows.fireworks.utils.fw_utils) get_time_report_for_wf() (in module abiflows.fireworks.utils.fw_utils) get_total_run_time() (abiflows.fireworks.utils.task_history.TaskHistory method) GroundStateOutputMixin (class in abiflows.database.mongoengine.mixins) gs_gsr (abiflows.database.mongoengine.abinit_results.DfptAbinitOutput attribute) (abiflows.database.mongoengine.abinit_results.DteAbinitOutput attribute) (abiflows.database.mongoengine.abinit_results.PhononAbinitOutput attribute) gs_input (abiflows.database.mongoengine.abinit_results.DfptAbinitInput attribute) (abiflows.database.mongoengine.abinit_results.DteAbinitInput attribute) (abiflows.database.mongoengine.abinit_results.PhononAbinitInput attribute) gs_outfile (abiflows.database.mongoengine.abinit_results.DfptAbinitOutput attribute) (abiflows.database.mongoengine.abinit_results.DteAbinitOutput attribute) (abiflows.database.mongoengine.abinit_results.PhononAbinitOutput attribute) GsFWTask (class in abiflows.fireworks.tasks.abinit_tasks) gsr (abiflows.core.models.MongoFiles attribute) (abiflows.database.mongoengine.abinit_mixins.AbinitGSOutputMixin attribute) gsr_path() (abiflows.fireworks.tasks.abinit_tasks.GsFWTask property) (abiflows.fireworks.tasks.abinit_tasks_src.GsTaskHelper property) GsTaskHelper (class in abiflows.fireworks.tasks.abinit_tasks_src) GzipFileField (class in abiflows.core.models) GzipGridFSProxy (class in abiflows.core.models)

H

hall (abiflows.database.mongoengine.mixins.SpaceGroupMixin attribute) HANDLER_PRIORITIES (abiflows.fireworks.utils.custodian_utils.MonitoringSRCErrorHandler attribute) (abiflows.fireworks.utils.custodian_utils.SRCErrorHandler attribute) (abiflows.fireworks.utils.custodian_utils.SRCValidator attribute) handler_priority() (abiflows.fireworks.tasks.handlers.AbinitHandler property) (abiflows.fireworks.tasks.handlers.MemoryHandler property) (abiflows.fireworks.tasks.handlers.UltimateMemoryHandler property) (abiflows.fireworks.tasks.handlers.WalltimeHandler property) (abiflows.fireworks.utils.custodian_utils.MonitoringSRCErrorHandler property) (abiflows.fireworks.utils.custodian_utils.SRCErrorHandler property) has_corrections() (abiflows.fireworks.tasks.handlers.AbinitHandler method) (abiflows.fireworks.tasks.handlers.MemoryHandler method) (abiflows.fireworks.tasks.handlers.WalltimeHandler method) (abiflows.fireworks.utils.custodian_utils.SRCErrorHandler method) has_dde (abiflows.database.mongoengine.abinit_results.DfptResult attribute) has_ddk (abiflows.database.mongoengine.abinit_results.DfptResult attribute) has_dte (abiflows.database.mongoengine.abinit_results.DfptResult attribute)

has_errors() (abiflows.core.mastermind_abc.ControllerNote property) has_errors_recoverable() (abiflows.core.mastermind_abc.ControllerNote property) has_errors_unrecoverable() (abiflows.core.mastermind_abc.ControllerNote property) has_phonons (abiflows.database.mongoengine.abinit_results.DfptResult attribute) has_strain (abiflows.database.mongoengine.abinit_results.DfptResult attribute) has_task_manager() (abiflows.fireworks.utils.fw_utils.FWTaskManager method) HelperError, [1] hirshfeld() (abiflows.fireworks.tasks.abinit_tasks_src.Cut3DAbinitTask class method) hist (abiflows.core.models.MongoFiles attribute) hist_files (abiflows.database.mongoengine.abinit_results.RelaxAbinitOutput attribute) hist_nc_path() (abiflows.fireworks.tasks.abinit_tasks.RelaxFWTask property) history (abiflows.database.mongoengine.abinit_results.RelaxResult attribute) HubbardMixin (class in abiflows.database.mongoengine.mixins) hubbards (abiflows.database.mongoengine.mixins.HubbardMixin attribute) HubbardsField (class in abiflows.database.mongoengine.mixins) HybridFWTask (class in abiflows.fireworks.tasks.abinit_tasks) HybridOneShotFWWorkflow (class in abiflows.fireworks.workflows.abinit_workflows)

I

id (abiflows.core.models.MongoNode attribute) (abiflows.database.mongoengine.abinit_results.DfptResult attribute) (abiflows.database.mongoengine.abinit_results.DteResult attribute) (abiflows.database.mongoengine.abinit_results.PhononResult attribute) (abiflows.database.mongoengine.abinit_results.RelaxResult attribute) in_to_in() (abiflows.fireworks.tasks.abinit_tasks.AbiFireTask method) (abiflows.fireworks.tasks.abinit_tasks_src.AbinitSetupTask method) increase_index() (abiflows.fireworks.tasks.src_tasks_abc.SRCTaskIndex method) index() (abiflows.fireworks.tasks.src_tasks_abc.SRCTaskIndex property) initial_structure (abiflows.core.models.MongoTaskResults attribute) INITIALIZATION (abiflows.fireworks.tasks.abinit_tasks.ErrorCode attribute) InitializationError, [1], [2] INITIALIZED (abiflows.fireworks.utils.task_history.TaskEvent attribute)

input (abiflows.core.models.MongoTask attribute) input_str (abiflows.core.models.MongoTask attribute) InputFWWorkflow (class in abiflows.fireworks.workflows.abinit_workflows) insert_entry() (abiflows.fireworks.utils.databases.MongoDatabase method) insert_objects() (abiflows.fireworks.tasks.utility_tasks.DatabaseInsertTask static method) is_handler (abiflows.core.controllers.AbinitController attribute) (abiflows.core.controllers.AbinitZenobeSlaveMemoryController attribute) (abiflows.core.controllers.MemoryController attribute) (abiflows.core.controllers.UltimateMemoryController attribute) (abiflows.core.controllers.WalltimeController attribute) is_hubbard (abiflows.database.mongoengine.mixins.CalculationTypeMixin attribute) is_recoverable() (abiflows.core.mastermind_abc.ControllerNote property) is_valid() (abiflows.core.mastermind_abc.ControllerNote property) is_validator (abiflows.core.controllers.AbinitController attribute)

K

kppa (abiflows.database.mongoengine.abinit_results.DfptAbinitInput attribute) (abiflows.database.mongoengine.abinit_results.DteAbinitInput attribute) (abiflows.database.mongoengine.abinit_results.PhononAbinitInput attribute) (abiflows.database.mongoengine.abinit_results.RelaxAbinitInput attribute)

kptrlatt (abiflows.database.mongoengine.abinit_mixins.AbinitBasicInputMixin attribute)

L

last_input (abiflows.database.mongoengine.abinit_results.RelaxAbinitInput attribute) link_1ext() (abiflows.fireworks.tasks.abinit_tasks.BasicAbinitTaskMixin method) link_ddk() (abiflows.fireworks.tasks.abinit_tasks.BasicAbinitTaskMixin method) (abiflows.fireworks.tasks.abinit_tasks_src.AbinitSetupTask method) link_ext() (abiflows.fireworks.tasks.abinit_tasks.BasicAbinitTaskMixin method) (abiflows.fireworks.tasks.abinit_tasks_src.AbinitSetupTask method) (abiflows.fireworks.tasks.abinit_tasks_src.Cut3DAbinitTask method) (abiflows.fireworks.tasks.abinit_tasks_src.Cut3DAbinitTaskOld method) links_dict_update() (in module abiflows.fireworks.utils.fw_utils) load_abitask() (in module abiflows.fireworks.utils.fw_utils) load_previous_fws_data() (abiflows.fireworks.tasks.abinit_tasks.AbiFireTask method)

LOCAL_SERVER (abiflows.fireworks.utils.databases.StorageServer attribute) log_abinit_stop() (abiflows.fireworks.utils.task_history.TaskHistory method) log_autoparal() (abiflows.fireworks.utils.task_history.TaskHistory method) log_converge_params() (abiflows.fireworks.utils.task_history.TaskHistory method) log_corrections() (abiflows.fireworks.utils.task_history.TaskHistory method) log_error() (abiflows.fireworks.utils.task_history.TaskHistory method) log_finalized() (abiflows.fireworks.utils.task_history.TaskHistory method) log_initialization() (abiflows.fireworks.utils.task_history.TaskHistory method) log_restart() (abiflows.fireworks.utils.task_history.TaskHistory method) log_unconverged() (abiflows.fireworks.utils.task_history.TaskHistory method) lowest_nn_gte_mm() (in module abiflows.utils.factors)

M

manage() (abiflows.core.mastermind_abc.Manager method) Manager (class in abiflows.core.mastermind_abc) MaterialMixin (class in abiflows.database.mongoengine.mixins) max_restarts() (abiflows.fireworks.utils.fw_utils.FWTaskManager.FWPolicy property) maximum_memory_used (abiflows.database.mongoengine.mixins.RunStatsMixin attribute) mdf (abiflows.core.models.MongoFiles attribute) memory_policy() (abiflows.core.controllers.AbinitZenobeSlaveMemoryController property) (abiflows.core.controllers.MemoryController property) (abiflows.core.controllers.UltimateMemoryController property) MemoryController (class in abiflows.core.controllers) MemoryHandler (class in abiflows.fireworks.tasks.handlers) merged_ddb_path() (abiflows.fireworks.tasks.abinit_tasks.MergeDdbAbinitTask property) MergeDdbAbinitTask (class in abiflows.fireworks.tasks.abinit_tasks) modified_on (abiflows.database.mongoengine.mixins.DateMixin attribute) MongoDatabase (class in abiflows.fireworks.utils.databases) MongoEmbeddedNode (class in abiflows.core.models) MongoEngineDBInsertionTask (class in abiflows.fireworks.tasks.utility_tasks) MongoFiles (class in abiflows.core.models) MongoFlow (class in abiflows.core.models) MongoFlow.DoesNotExist MongoFlow.MultipleObjectsReturned MongoNode (class in abiflows.core.models)

MongoNode.DoesNotExist MongoNode.MultipleObjectsReturned MongoTask (class in abiflows.core.models) MongoTaskResults (class in abiflows.core.models) MongoWork (class in abiflows.core.models) Monitor (class in abiflows.core.mastermind_abc) MonitoringSRCErrorHandler (class in abiflows.fireworks.utils.custodian_utils) mp_id (abiflows.database.mongoengine.abinit_results.DfptResult attribute) (abiflows.database.mongoengine.abinit_results.DteResult attribute) (abiflows.database.mongoengine.abinit_results.PhononResult attribute) (abiflows.database.mongoengine.abinit_results.RelaxResult attribute) MPcNEBSet (class in abiflows.fireworks.tasks.vasp_sets) MPcNEBTaskHelper (class in abiflows.fireworks.tasks.vasp_tasks_src) mpirun_cmd() (abiflows.fireworks.utils.fw_utils.FWTaskManager.FWPolicy property) MPNEBRelaxFWWorkflowSRC (class in abiflows.fireworks.workflows.vasp_workflows) MPNEBSet (class in abiflows.fireworks.tasks.vasp_sets) MPNEBTaskHelper (class in abiflows.fireworks.tasks.vasp_tasks_src) MPRelaxFWWorkflowSRC (class in abiflows.fireworks.workflows.vasp_workflows) MPRelaxTaskHelper (class in abiflows.fireworks.tasks.vasp_tasks_src) mrgddb_cmd() (abiflows.fireworks.utils.fw_utils.FWTaskManager.FWPolicy property) MSONDict (class in abiflows.core.models) MSONField (class in abiflows.core.models)

N

ncontrollers() (abiflows.core.mastermind_abc.ControlProcedure property) nelements (abiflows.database.mongoengine.mixins.MaterialMixin attribute) ngkpt (abiflows.database.mongoengine.abinit_mixins.AbinitBasicInputMixin attribute) ngqpt (abiflows.database.mongoengine.abinit_results.DfptAbinitInput attribute) (abiflows.database.mongoengine.abinit_results.PhononAbinitInput attribute) node_class (abiflows.core.models.MongoEmbeddedNode attribute) (abiflows.core.models.MongoNode attribute) node_id (abiflows.core.models.MongoEmbeddedNode attribute) (abiflows.core.models.MongoNode attribute) NONE (abiflows.core.mastermind_abc.ControlReport attribute) NOTHING_FOUND (abiflows.core.mastermind_abc.ControllerNote attribute) NscfFWTask (class in abiflows.fireworks.tasks.abinit_tasks)

NscfFWWorkflow (class in abiflows.fireworks.workflows.abinit_workflows) NscfFWWorkflowSRC (class in abiflows.fireworks.workflows.abinit_workflows) NscfTaskHelper (class in abiflows.fireworks.tasks.abinit_tasks_src) NscfWfqFWTask (class in abiflows.fireworks.tasks.abinit_tasks) nshiftk (abiflows.database.mongoengine.abinit_mixins.AbinitBasicInputMixin attribute) nsites (abiflows.database.mongoengine.mixins.MaterialMixin attribute) num_comments (abiflows.core.models.MongoTask attribute) num_errors (abiflows.core.models.MongoTask attribute) num_warnings (abiflows.core.models.MongoTask attribute) number (abiflows.database.mongoengine.mixins.SpaceGroupMixin attribute) number_of_errors (abiflows.database.mongoengine.mixins.RunStatsMixin attribute) number_of_restarts (abiflows.database.mongoengine.mixins.RunStatsMixin attribute) number_of_warnings (abiflows.database.mongoengine.mixins.RunStatsMixin attribute)

O

object() (abiflows.core.mastermind_abc.ControlledItemType class method) objects (abiflows.core.models.MongoNode attribute) (abiflows.database.mongoengine.abinit_results.DfptResult attribute) (abiflows.database.mongoengine.abinit_results.DteResult attribute) (abiflows.database.mongoengine.abinit_results.PhononResult attribute) (abiflows.database.mongoengine.abinit_results.RelaxResult attribute) occopt (abiflows.database.mongoengine.abinit_mixins.AbinitBasicInputMixin attribute) ONGOING (abiflows.core.mastermind_abc.ControlReport attribute) open_anaddbnc() (abiflows.fireworks.tasks.abinit_tasks.AnaDdbAbinitTask method) open_gsr() (abiflows.fireworks.tasks.abinit_tasks.GsFWTask method) (abiflows.fireworks.tasks.abinit_tasks_src.GsTaskHelper method) open_phbst() (abiflows.fireworks.tasks.abinit_tasks.AnaDdbAbinitTask method)

open_phdos() (abiflows.fireworks.tasks.abinit_tasks.AnaDdbAbinitTask method) open_sigres() (abiflows.fireworks.tasks.abinit_tasks.HybridFWTask method) optional_params (abiflows.fireworks.tasks.utility_tasks.CheckTask attribute) out_to_in() (abiflows.fireworks.tasks.abinit_tasks.AbiFireTask method) (abiflows.fireworks.tasks.abinit_tasks.NscfWfqFWTask method) (abiflows.fireworks.tasks.abinit_tasks_src.AbinitSetupTask method) out_to_in_tim() (abiflows.fireworks.tasks.abinit_tasks.RelaxFWTask method) outfile_ioncell (abiflows.database.mongoengine.abinit_results.RelaxAbinitOutput attribute) outfiles (abiflows.core.models.MongoFlow attribute) (abiflows.core.models.MongoTask attribute) (abiflows.core.models.MongoWork attribute) output_file (abiflows.core.models.MongoFiles attribute)

P

phbst (abiflows.core.models.MongoFiles attribute) phbst_path() (abiflows.fireworks.tasks.abinit_tasks.AnaDdbAbinitTask property) phdos (abiflows.core.models.MongoFiles attribute) phdos_path() (abiflows.fireworks.tasks.abinit_tasks.AnaDdbAbinitTask property) phonon_bs (abiflows.database.mongoengine.abinit_mixins.AbinitPhononOutputMixin attribute) phonon_dos (abiflows.database.mongoengine.abinit_mixins.AbinitPhononOutputMixin attribute) phonon_input (abiflows.database.mongoengine.abinit_results.DfptAbinitInput attribute) (abiflows.database.mongoengine.abinit_results.DteAbinitInput attribute) (abiflows.database.mongoengine.abinit_results.PhononAbinitInput attribute) PhononAbinitInput (class in abiflows.database.mongoengine.abinit_results) PhononAbinitOutput (class in abiflows.database.mongoengine.abinit_results) PhononFullFWWorkflow (class in abiflows.fireworks.workflows.abinit_workflows) PhononFWWorkflow (class in abiflows.fireworks.workflows.abinit_workflows) PhononResult (class in abiflows.database.mongoengine.abinit_results) PhononResult.DoesNotExist PhononResult.MultipleObjectsReturned PhononTask (class in abiflows.fireworks.tasks.abinit_tasks) PhononTaskHelper (class in abiflows.fireworks.tasks.abinit_tasks_src) pickle_load() (abiflows.core.models.MongoFlow method) PiezoElasticFWWorkflow (class in abiflows.fireworks.workflows.abinit_workflows) PiezoElasticFWWorkflowSRC (class in abiflows.fireworks.workflows.abinit_workflows) point_group (abiflows.database.mongoengine.mixins.SpaceGroupMixin attribute) poscar() (abiflows.fireworks.tasks.vasp_sets.MPNEBSet property) poscars() (abiflows.fireworks.tasks.vasp_sets.MPNEBSet property) POSTPROCESS (abiflows.fireworks.tasks.abinit_tasks.ErrorCode attribute) PostProcessError, [1], [2] postrun() (abiflows.fireworks.tasks.abinit_tasks_src.AbinitRunTask method) (abiflows.fireworks.tasks.src_tasks_abc.RunTask method) (abiflows.fireworks.tasks.vasp_tasks_src.VaspRunTask method) prefix (abiflows.fireworks.tasks.abinit_tasks.BasicAbinitTaskMixin attribute) (abiflows.fireworks.tasks.abinit_tasks_src.AbinitSRCMixin attribute) (abiflows.fireworks.tasks.abinit_tasks_src.Cut3DAbinitTask attribute) (abiflows.fireworks.tasks.abinit_tasks_src.Cut3DAbinitTaskOld attribute) prepare_restart() (abiflows.fireworks.tasks.abinit_tasks.AbiFireTask method) (abiflows.fireworks.tasks.abinit_tasks.RelaxFWTask method) (abiflows.fireworks.tasks.abinit_tasks_src.AbinitTaskHelper method) (abiflows.fireworks.tasks.vasp_tasks_src.VaspTaskHelper method) prepare_run() (abiflows.fireworks.tasks.abinit_tasks_src.AbinitSetupTask method) (abiflows.fireworks.tasks.src_tasks_abc.SetupTask method) (abiflows.fireworks.tasks.vasp_tasks_src.VaspSetupTask method) pretty_formula (abiflows.database.mongoengine.mixins.MaterialMixin attribute) prev_indir() (abiflows.fireworks.tasks.abinit_tasks.RestartInfo property) (abiflows.fireworks.tasks.abinit_tasks_src.RestartInfo property) (abiflows.fireworks.tasks.vasp_tasks_src.RestartInfo property) prev_outdir() (abiflows.fireworks.tasks.abinit_tasks.RestartInfo property) (abiflows.fireworks.tasks.abinit_tasks_src.RestartInfo property) (abiflows.fireworks.tasks.vasp_tasks_src.RestartInfo property)

prime_factors() (in module abiflows.fireworks.utils.math_utils) print_myself() (in module abiflows.fireworks.tasks.utility_tasks) priority() (abiflows.core.mastermind_abc.Controller property) PRIORITY_FIRST (abiflows.fireworks.utils.custodian_utils.MonitoringSRCErrorHandler attribute) (abiflows.fireworks.utils.custodian_utils.SRCErrorHandler attribute) (abiflows.fireworks.utils.custodian_utils.SRCValidator attribute) PRIORITY_HIGH (abiflows.fireworks.utils.custodian_utils.MonitoringSRCErrorHandler attribute) (abiflows.fireworks.utils.custodian_utils.SRCErrorHandler attribute) (abiflows.fireworks.utils.custodian_utils.SRCValidator attribute) PRIORITY_LAST (abiflows.fireworks.utils.custodian_utils.MonitoringSRCErrorHandler attribute) (abiflows.fireworks.utils.custodian_utils.SRCErrorHandler attribute) (abiflows.fireworks.utils.custodian_utils.SRCValidator attribute) PRIORITY_LOW (abiflows.fireworks.utils.custodian_utils.MonitoringSRCErrorHandler attribute) (abiflows.fireworks.utils.custodian_utils.SRCErrorHandler attribute) (abiflows.fireworks.utils.custodian_utils.SRCValidator attribute) PRIORITY_MEDIUM (abiflows.fireworks.utils.custodian_utils.MonitoringSRCErrorHandler attribute) (abiflows.fireworks.utils.custodian_utils.SRCErrorHandler attribute) (abiflows.fireworks.utils.custodian_utils.SRCValidator attribute) PRIORITY_VERY_HIGH (abiflows.fireworks.utils.custodian_utils.MonitoringSRCErrorHandler attribute) (abiflows.fireworks.utils.custodian_utils.SRCErrorHandler attribute) (abiflows.fireworks.utils.custodian_utils.SRCValidator attribute) PRIORITY_VERY_LOW (abiflows.fireworks.utils.custodian_utils.MonitoringSRCErrorHandler attribute) (abiflows.fireworks.utils.custodian_utils.SRCErrorHandler attribute) (abiflows.fireworks.utils.custodian_utils.SRCValidator attribute) process() (abiflows.core.controllers.AbinitController method) (abiflows.core.controllers.AbinitZenobeSlaveMemoryController method) (abiflows.core.controllers.MemoryController method) (abiflows.core.controllers.SimpleValidatorController method) (abiflows.core.controllers.UltimateMemoryController method) (abiflows.core.controllers.VaspNEBValidatorController method) (abiflows.core.controllers.VaspXMLValidatorController method) (abiflows.core.controllers.WalltimeController method) (abiflows.core.mastermind_abc.Controller method) (abiflows.core.mastermind_abc.ControlProcedure method) proxy_class (abiflows.core.models.AbiFileField attribute) (abiflows.core.models.AbiGzipFileField attribute) (abiflows.core.models.GzipFileField attribute) pseudo_dojo_table (abiflows.database.mongoengine.mixins.CalculationTypeMixin attribute) pseudo_type (abiflows.database.mongoengine.mixins.CalculationTypeMixin attribute) pseudopotentials (abiflows.database.mongoengine.abinit_mixins.AbinitBasicInputMixin attribute) pseudos_md5 (abiflows.database.mongoengine.abinit_mixins.AbinitPseudoData attribute) pseudos_name (abiflows.database.mongoengine.abinit_mixins.AbinitPseudoData attribute) pseudos_path (abiflows.database.mongoengine.abinit_mixins.AbinitPseudoData attribute) put() (abiflows.core.models.GzipGridFSProxy method) (abiflows.fireworks.utils.databases.StorageServer method)

Q

qpoints (abiflows.database.mongoengine.abinit_results.DfptAbinitInput attribute) (abiflows.database.mongoengine.abinit_results.PhononAbinitInput attribute) qppa (abiflows.database.mongoengine.abinit_results.DfptAbinitInput attribute) (abiflows.database.mongoengine.abinit_results.PhononAbinitInput attribute)

qtk_parallelization() (abiflows.fireworks.tasks.vasp_tasks_src.MPNEBTaskHelper method) (abiflows.fireworks.tasks.vasp_tasks_src.VaspTaskHelper method) QueueControllerMixin (class in abiflows.core.controllers)

R

recover_previous_job() (abiflows.fireworks.utils.fw_utils.FWTaskManager.FWPolicy property) RECOVERABLE (abiflows.core.mastermind_abc.ControlReport attribute) reduced_cell_formula (abiflows.database.mongoengine.mixins.MaterialMixin attribute) relax_db (abiflows.database.mongoengine.abinit_results.DfptResult attribute) (abiflows.database.mongoengine.abinit_results.DteResult attribute) (abiflows.database.mongoengine.abinit_results.PhononResult attribute) relax_id (abiflows.database.mongoengine.abinit_results.DfptResult attribute) (abiflows.database.mongoengine.abinit_results.DteResult attribute) (abiflows.database.mongoengine.abinit_results.PhononResult attribute) RelaxAbinitInput (class in abiflows.database.mongoengine.abinit_results) RelaxAbinitOutput (class in abiflows.database.mongoengine.abinit_results) RelaxDilatmxFWTask (class in abiflows.fireworks.tasks.abinit_tasks) RelaxFWTask (class in abiflows.fireworks.tasks.abinit_tasks) RelaxFWWorkflow (class in abiflows.fireworks.workflows.abinit_workflows) RelaxFWWorkflowSRC (class in abiflows.fireworks.workflows.abinit_workflows) RelaxResult (class in abiflows.database.mongoengine.abinit_results) RelaxResult.DoesNotExist RelaxResult.MultipleObjectsReturned RelaxTaskHelper (class in abiflows.fireworks.tasks.abinit_tasks_src) remote_makedirs() (abiflows.fireworks.utils.databases.StorageServer method) REMOTE_SERVER (abiflows.fireworks.utils.databases.StorageServer attribute) remotepath_exists() (abiflows.fireworks.utils.databases.StorageServer method) remove_restart_vars() (abiflows.fireworks.tasks.abinit_tasks.AbiFireTask method) (abiflows.fireworks.tasks.abinit_tasks_src.AbinitSetupTask method) rename_outputs() (abiflows.fireworks.tasks.abinit_tasks.AbiFireTask method) report (abiflows.core.models.MongoTask attribute) required_params (abiflows.fireworks.tasks.flow_wrapper_tasks.FireTaskWithFlow attribute) rerun_same_dir() (abiflows.fireworks.utils.fw_utils.FWTaskManager.FWPolicy property) RESET_RESTART (abiflows.core.mastermind_abc.ControllerNote attribute) reset_restart() (abiflows.core.mastermind_abc.ControllerNote method) resolve_deps() (abiflows.fireworks.tasks.abinit_tasks.AbiFireTask method) (abiflows.fireworks.tasks.abinit_tasks.AnaDdbAbinitTask method) (abiflows.fireworks.tasks.abinit_tasks_src.AbinitSetupTask method) (abiflows.fireworks.tasks.abinit_tasks_src.Cut3DAbinitTask method) (abiflows.fireworks.tasks.abinit_tasks_src.Cut3DAbinitTaskOld method) resolve_deps_per_task_type() (abiflows.fireworks.tasks.abinit_tasks.AbiFireTask method) (abiflows.fireworks.tasks.abinit_tasks.AnaDdbAbinitTask method) (abiflows.fireworks.tasks.abinit_tasks_src.AbinitSetupTask method) (abiflows.fireworks.tasks.abinit_tasks_src.Cut3DAbinitTask method) (abiflows.fireworks.tasks.abinit_tasks_src.Cut3DAbinitTaskOld method) RESTART (abiflows.fireworks.tasks.abinit_tasks.ErrorCode attribute) (abiflows.fireworks.utils.task_history.TaskEvent attribute) restart() (abiflows.fireworks.tasks.abinit_tasks.AbiFireTask method) (abiflows.fireworks.tasks.abinit_tasks.DfptTask method) (abiflows.fireworks.tasks.abinit_tasks.NscfFWTask method) (abiflows.fireworks.tasks.abinit_tasks.NscfWfqFWTask method) (abiflows.fireworks.tasks.abinit_tasks.RelaxFWTask method) (abiflows.fireworks.tasks.abinit_tasks.ScfFWTask method) (abiflows.fireworks.tasks.abinit_tasks_src.AbinitTaskHelper method) (abiflows.fireworks.tasks.abinit_tasks_src.DfptTaskHelper method) (abiflows.fireworks.tasks.abinit_tasks_src.NscfTaskHelper method) (abiflows.fireworks.tasks.abinit_tasks_src.RelaxTaskHelper method) (abiflows.fireworks.tasks.abinit_tasks_src.ScfTaskHelper method) (abiflows.fireworks.tasks.vasp_tasks_src.MPNEBTaskHelper method) (abiflows.fireworks.tasks.vasp_tasks_src.MPRelaxTaskHelper method) (abiflows.fireworks.tasks.vasp_tasks_src.VaspTaskHelper method)

RESTART_FROM_SCRATCH (abiflows.core.mastermind_abc.ControllerNote attribute) restart_from_scratch() (abiflows.core.mastermind_abc.ControllerNote method) restart_info() (abiflows.core.mastermind_abc.ControlReport property) RestartError, [1], [2] RestartInfo (class in abiflows.fireworks.tasks.abinit_tasks) (class in abiflows.fireworks.tasks.abinit_tasks_src) (class in abiflows.fireworks.tasks.vasp_tasks_src) results (abiflows.core.models.MongoTask attribute) run() (abiflows.fireworks.tasks.abinit_tasks_src.AbinitRunTask method) (abiflows.fireworks.tasks.src_tasks_abc.RunTask method) (abiflows.fireworks.tasks.src_tasks_abc.ScriptRunTask method) (abiflows.fireworks.tasks.vasp_tasks_src.VaspRunTask method) run_abinit() (abiflows.fireworks.tasks.abinit_tasks.AbiFireTask method) run_anaddb() (abiflows.fireworks.tasks.abinit_tasks.AnaDdbAbinitTask method) run_autoparal() (abiflows.fireworks.tasks.abinit_tasks.BasicAbinitTaskMixin method) (abiflows.fireworks.tasks.abinit_tasks.DteTask method) (abiflows.fireworks.tasks.abinit_tasks_src.AbinitSetupTask method) run_bader() (abiflows.fireworks.tasks.abinit_tasks_src.BaderTask method) run_cut3d() (abiflows.fireworks.tasks.abinit_tasks_src.Cut3DAbinitTask method) (abiflows.fireworks.tasks.abinit_tasks_src.Cut3DAbinitTaskOld method) run_fake_autoparal() (abiflows.fireworks.tasks.abinit_tasks.BasicAbinitTaskMixin method) RUN_PARAMETERS (abiflows.fireworks.tasks.abinit_tasks_src.AbinitSetupTask attribute) (abiflows.fireworks.tasks.src_tasks_abc.SetupTask attribute) (abiflows.fireworks.tasks.vasp_tasks_src.VaspSetupTask attribute) run_str() (abiflows.fireworks.tasks.src_tasks_abc.SRCTaskIndex property) run_task() (abiflows.fireworks.tasks.abinit_tasks.AbiFireTask method) (abiflows.fireworks.tasks.abinit_tasks.AnaDdbAbinitTask method) (abiflows.fireworks.tasks.abinit_tasks.GeneratePhononFlowFWAbinitTask method) (abiflows.fireworks.tasks.abinit_tasks.MergeDdbAbinitTask method) (abiflows.fireworks.tasks.abinit_tasks_src.AbinitSetupTask method) (abiflows.fireworks.tasks.abinit_tasks_src.BaderTask method) (abiflows.fireworks.tasks.abinit_tasks_src.Cut3DAbinitTask method) (abiflows.fireworks.tasks.abinit_tasks_src.Cut3DAbinitTaskOld method) (abiflows.fireworks.tasks.abinit_tasks_src.GeneratePiezoElasticFlowFWSRCAbinitTask method) (abiflows.fireworks.tasks.analysis_tasks.ChemEnvLightStructureEnvironmentsTask method) (abiflows.fireworks.tasks.analysis_tasks.ChemEnvStructureEnvironmentsTask method) (abiflows.fireworks.tasks.flow_wrapper_tasks.FireTaskWithFlow method) (abiflows.fireworks.tasks.src_tasks_abc.ControlTask method) (abiflows.fireworks.tasks.src_tasks_abc.RunTask method) (abiflows.fireworks.tasks.src_tasks_abc.SetupTask method) (abiflows.fireworks.tasks.utility_tasks.CheckTask method) (abiflows.fireworks.tasks.utility_tasks.DatabaseInsertTask method) (abiflows.fireworks.tasks.utility_tasks.FinalCleanUpTask method) (abiflows.fireworks.tasks.utility_tasks.MongoEngineDBInsertionTask method) (abiflows.fireworks.tasks.vasp_tasks_src.GenerateNEBRelaxationTask method) (abiflows.fireworks.tasks.vasp_tasks_src.GenerateVacanciesRelaxationTask method) (abiflows.fireworks.tasks.vasp_tasks_src.VaspSetupTask method) RunError RunStatsMixin (class in abiflows.database.mongoengine.mixins) RunTask (class in abiflows.fireworks.tasks.src_tasks_abc)

S

save_entry() (abiflows.fireworks.utils.databases.MongoDatabase method) ScfFWTask (class in abiflows.fireworks.tasks.abinit_tasks) ScfFWWorkflow (class in abiflows.fireworks.workflows.abinit_workflows) ScfFWWorkflowSRC (class in abiflows.fireworks.workflows.abinit_workflows) ScfTaskHelper (class in abiflows.fireworks.tasks.abinit_tasks_src) ScriptRunTask (class in abiflows.fireworks.tasks.src_tasks_abc) seconds_to_hms() (in module abiflows.fireworks.utils.time_utils) set_abinit_basic_from_abinit_input() (abiflows.database.mongoengine.abinit_mixins.AbinitBasicInputMixin method) set_control_procedure() (abiflows.fireworks.tasks.src_tasks_abc.RunTask method) set_controlled_item_type() (abiflows.core.mastermind_abc.ControlProcedure method) set_dir_names_from_fws_wf() (abiflows.database.mongoengine.mixins.DirectoryMixin method) set_fw_spec() (abiflows.fireworks.utils.custodian_utils.SRCErrorHandler method) set_fw_to_check() (abiflows.fireworks.utils.custodian_utils.SRCErrorHandler method) set_logger() (abiflows.fireworks.tasks.abinit_tasks.BasicAbinitTaskMixin method) set_material_data_from_structure() (abiflows.database.mongoengine.mixins.MaterialMixin method) set_preserve_fworker() (abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow method) (abiflows.fireworks.workflows.vasp_workflows.AbstractFWWorkflow method) set_priority() (abiflows.core.mastermind_abc.Controller method) set_pseudos_from_abinit_input() (abiflows.database.mongoengine.abinit_mixins.AbinitPseudoData method) set_pseudos_from_files_file() (abiflows.database.mongoengine.abinit_mixins.AbinitPseudoData method) set_pseudos_from_paths() (abiflows.database.mongoengine.abinit_mixins.AbinitPseudoData method) set_pseudos_vars() (abiflows.database.mongoengine.abinit_mixins.AbinitPseudoData method) set_restart() (abiflows.core.mastermind_abc.ControllerNote method) set_restart_info() (abiflows.fireworks.tasks.src_tasks_abc.SetupTask method) set_short_single_core_to_spec() (abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow static method) (abiflows.fireworks.workflows.vasp_workflows.AbstractFWWorkflow static method) (in module abiflows.fireworks.utils.fw_utils) set_space_group_from_structure() (abiflows.database.mongoengine.mixins.SpaceGroupMixin method) set_task() (abiflows.fireworks.tasks.abinit_tasks_src.AbinitTaskHelper method) (abiflows.fireworks.tasks.vasp_tasks_src.VaspTaskHelper method) set_task_type() (abiflows.fireworks.tasks.src_tasks_abc.SRCTaskIndex method) set_workdir() (abiflows.fireworks.tasks.abinit_tasks.AbiFireTask method) (abiflows.fireworks.tasks.abinit_tasks.AnaDdbAbinitTask method) (abiflows.fireworks.tasks.abinit_tasks.MergeDdbAbinitTask method) (abiflows.fireworks.tasks.abinit_tasks_src.BaderTask method) (abiflows.fireworks.tasks.abinit_tasks_src.Cut3DAbinitTask method) setup() (abiflows.fireworks.tasks.handlers.AbinitHandler method) (abiflows.fireworks.tasks.handlers.MemoryHandler method) (abiflows.fireworks.tasks.handlers.WalltimeHandler method) (abiflows.fireworks.utils.custodian_utils.SRCErrorHandler method) setup_controllers() (abiflows.core.mastermind_abc.ControlProcedure method) setup_directories() (abiflows.fireworks.tasks.abinit_tasks_src.AbinitSetupTask method) (abiflows.fireworks.tasks.src_tasks_abc.SRCTaskMixin method) (abiflows.fireworks.tasks.vasp_tasks_src.VaspSetupTask method) setup_filepaths() (abiflows.fireworks.tasks.handlers.MemoryHandler method) (abiflows.fireworks.tasks.handlers.WalltimeHandler method) setup_fireworks() (abiflows.core.testing.AbiflowsTest class method) setup_mongoengine() (abiflows.core.testing.AbiflowsTest class method) setup_run_parameters() (abiflows.fireworks.tasks.abinit_tasks_src.AbinitSetupTask method) (abiflows.fireworks.tasks.src_tasks_abc.SetupTask method) (abiflows.fireworks.tasks.vasp_tasks_src.VaspSetupTask method) setup_rundir() (abiflows.fireworks.tasks.abinit_tasks_src.AbinitSRCMixin method) (abiflows.fireworks.tasks.abinit_tasks_src.BaderTask method) (abiflows.fireworks.tasks.vasp_tasks_src.VaspSRCMixin method) setup_str() (abiflows.fireworks.tasks.src_tasks_abc.SRCTaskIndex property) setup_task() (abiflows.fireworks.tasks.abinit_tasks.AbiFireTask method) (abiflows.fireworks.tasks.abinit_tasks.AnaDdbAbinitTask method) (abiflows.fireworks.tasks.abinit_tasks_src.BaderTask method) (abiflows.fireworks.tasks.abinit_tasks_src.Cut3DAbinitTask method) (abiflows.fireworks.tasks.abinit_tasks_src.Cut3DAbinitTaskOld method) SetupError SetupTask (class in abiflows.fireworks.tasks.src_tasks_abc) shiftk (abiflows.database.mongoengine.abinit_mixins.AbinitBasicInputMixin attribute) short_job_timelimit() (abiflows.fireworks.utils.fw_utils.FWTaskManager.FWPolicy property)

sigres (abiflows.core.models.MongoFiles attribute) sigres_path() (abiflows.fireworks.tasks.abinit_tasks.HybridFWTask property) SIMPLE_RESTART (abiflows.core.mastermind_abc.ControllerNote attribute) simple_restart() (abiflows.core.mastermind_abc.ControllerNote method) SimpleValidatorController (class in abiflows.core.controllers) skip_lower_priority_controllers() (abiflows.core.controllers.AbinitZenobeSlaveMemoryController property) (abiflows.core.controllers.MemoryController property) (abiflows.core.controllers.SimpleValidatorController property) (abiflows.core.controllers.UltimateMemoryController property) (abiflows.core.controllers.VaspNEBValidatorController property) (abiflows.core.controllers.VaspXMLValidatorController property) (abiflows.core.controllers.WalltimeController property) (abiflows.core.mastermind_abc.Controller property) skip_remaining_controllers() (abiflows.core.mastermind_abc.Controller property) skip_remaining_handlers() (abiflows.core.controllers.AbinitZenobeSlaveMemoryController property) (abiflows.core.controllers.MemoryController property) (abiflows.core.controllers.SimpleValidatorController property) (abiflows.core.controllers.UltimateMemoryController property) (abiflows.core.controllers.VaspNEBValidatorController property) (abiflows.core.controllers.VaspXMLValidatorController property) (abiflows.core.controllers.WalltimeController property) (abiflows.fireworks.tasks.handlers.AbinitHandler property) (abiflows.fireworks.tasks.handlers.MemoryHandler property) (abiflows.fireworks.tasks.handlers.WalltimeHandler property) (abiflows.fireworks.utils.custodian_utils.MonitoringSRCErrorHandler property) (abiflows.fireworks.utils.custodian_utils.SRCErrorHandler property) source (abiflows.database.mongoengine.mixins.SpaceGroupMixin attribute) spacegroup (abiflows.database.mongoengine.mixins.MaterialMixin attribute) SpaceGroupDocument (class in abiflows.database.mongoengine.mixins) SpaceGroupMixin (class in abiflows.database.mongoengine.mixins) src_dir_to_clean() (abiflows.fireworks.tasks.src_tasks_abc.SRCCleaner method) src_directories() (abiflows.fireworks.tasks.src_tasks_abc.SRCTaskMixin property) src_setup() (abiflows.fireworks.utils.custodian_utils.SRCErrorHandler method) src_type (abiflows.fireworks.tasks.src_tasks_abc.ControlTask attribute) (abiflows.fireworks.tasks.src_tasks_abc.RunTask attribute) (abiflows.fireworks.tasks.src_tasks_abc.SetupTask attribute) (abiflows.fireworks.tasks.src_tasks_abc.SRCTaskMixin attribute) src_type() (abiflows.fireworks.tasks.src_tasks_abc.SRCCleaner property) SRC_TYPES (abiflows.fireworks.tasks.src_tasks_abc.SRCCleaner attribute) SRCCleaner (class in abiflows.fireworks.tasks.src_tasks_abc) SRCCleanerOptions (class in abiflows.fireworks.tasks.src_tasks_abc) SRCCleaning (class in abiflows.fireworks.tasks.src_tasks_abc) SRCError SRCErrorHandler (class in abiflows.fireworks.utils.custodian_utils) SRCFWTime (class in abiflows.fireworks.tasks.src_tasks_abc) SRCTaskIndex (class in abiflows.fireworks.tasks.src_tasks_abc) SRCTaskMixin (class in abiflows.fireworks.tasks.src_tasks_abc) SRCValidator (class in abiflows.fireworks.utils.custodian_utils) state() (abiflows.core.mastermind_abc.ControllerNote property) (abiflows.core.mastermind_abc.ControlReport property) STATES (abiflows.core.mastermind_abc.ControllerNote attribute) (abiflows.core.mastermind_abc.ControlReport attribute) status (abiflows.core.models.MongoEmbeddedNode attribute) (abiflows.core.models.MongoNode attribute) steps_to_clean() (abiflows.fireworks.tasks.src_tasks_abc.SRCCleanerOptions method) StorageServer (class in abiflows.fireworks.utils.databases) strain_input (abiflows.database.mongoengine.abinit_results.DfptAbinitInput attribute) StrainPertTask (class in abiflows.fireworks.tasks.abinit_tasks) StrainPertTaskHelper (class in abiflows.fireworks.tasks.abinit_tasks_src) structure (abiflows.database.mongoengine.abinit_mixins.AbinitBasicInputMixin attribute) (abiflows.database.mongoengine.abinit_mixins.AbinitDftpOutputMixin attribute) (abiflows.database.mongoengine.mixins.GroundStateOutputMixin attribute) structure() (abiflows.fireworks.tasks.abinit_tasks.ElasticComplianceTensor property) switch_collection() (abiflows.database.mongoengine.utils.DatabaseData method) symbol (abiflows.database.mongoengine.mixins.SpaceGroupMixin attribute)

T

task() (abiflows.core.mastermind_abc.ControlledItemType class method) task_aborted() (abiflows.core.mastermind_abc.ControlledItemType class method) task_analysis() (abiflows.fireworks.tasks.abinit_tasks.AbiFireTask method) (abiflows.fireworks.tasks.abinit_tasks.AnaDdbAbinitTask method) task_completed() (abiflows.core.mastermind_abc.ControlledItemType class method) task_failed() (abiflows.core.mastermind_abc.ControlledItemType class method) task_running() (abiflows.core.mastermind_abc.ControlledItemType class method) task_type (abiflows.fireworks.tasks.abinit_tasks.AnaDdbAbinitTask attribute) (abiflows.fireworks.tasks.abinit_tasks.AutoparalTask attribute) (abiflows.fireworks.tasks.abinit_tasks.BasicAbinitTaskMixin attribute) (abiflows.fireworks.tasks.abinit_tasks.BecTask attribute) (abiflows.fireworks.tasks.abinit_tasks.DdeTask attribute) (abiflows.fireworks.tasks.abinit_tasks.DdkTask attribute) (abiflows.fireworks.tasks.abinit_tasks.DfptTask attribute) (abiflows.fireworks.tasks.abinit_tasks.DteTask attribute) (abiflows.fireworks.tasks.abinit_tasks.HybridFWTask attribute) (abiflows.fireworks.tasks.abinit_tasks.MergeDdbAbinitTask attribute) (abiflows.fireworks.tasks.abinit_tasks.NscfFWTask attribute) (abiflows.fireworks.tasks.abinit_tasks.NscfWfqFWTask attribute) (abiflows.fireworks.tasks.abinit_tasks.PhononTask attribute) (abiflows.fireworks.tasks.abinit_tasks.RelaxFWTask attribute) (abiflows.fireworks.tasks.abinit_tasks.ScfFWTask attribute) (abiflows.fireworks.tasks.abinit_tasks.StrainPertTask attribute) (abiflows.fireworks.tasks.abinit_tasks_src.AbinitTaskHelper attribute) (abiflows.fireworks.tasks.abinit_tasks_src.BaderTask attribute) (abiflows.fireworks.tasks.abinit_tasks_src.Cut3DAbinitTask attribute) (abiflows.fireworks.tasks.abinit_tasks_src.Cut3DAbinitTaskOld attribute) (abiflows.fireworks.tasks.abinit_tasks_src.DdkTaskHelper attribute) (abiflows.fireworks.tasks.abinit_tasks_src.DfptTaskHelper attribute) (abiflows.fireworks.tasks.abinit_tasks_src.NscfTaskHelper attribute) (abiflows.fireworks.tasks.abinit_tasks_src.RelaxTaskHelper attribute) (abiflows.fireworks.tasks.abinit_tasks_src.ScfTaskHelper attribute) (abiflows.fireworks.tasks.abinit_tasks_src.StrainPertTaskHelper attribute) (abiflows.fireworks.tasks.src_tasks_abc.RunTask attribute) (abiflows.fireworks.tasks.src_tasks_abc.ScriptRunTask attribute) (abiflows.fireworks.tasks.src_tasks_abc.SetupTask attribute) (abiflows.fireworks.tasks.utility_tasks.CheckMemoryTask attribute) (abiflows.fireworks.tasks.utility_tasks.CheckTask attribute) (abiflows.fireworks.tasks.utility_tasks.DatabaseInsertTask attribute) (abiflows.fireworks.tasks.utility_tasks.FinalCleanUpTask attribute) (abiflows.fireworks.tasks.vasp_tasks_src.MPcNEBTaskHelper attribute) (abiflows.fireworks.tasks.vasp_tasks_src.MPNEBTaskHelper attribute) (abiflows.fireworks.tasks.vasp_tasks_src.MPRelaxTaskHelper attribute) (abiflows.fireworks.tasks.vasp_tasks_src.VaspTaskHelper attribute)

TaskEvent (class in abiflows.fireworks.utils.task_history) TaskHistory (class in abiflows.fireworks.utils.task_history) tasks (abiflows.core.models.MongoWork attribute) teardown_fireworks() (abiflows.core.testing.AbiflowsTest class method) teardown_mongoengine() (abiflows.core.testing.AbiflowsTest class method) time_per_cpu() (abiflows.fireworks.tasks.src_tasks_abc.FWTime property) time_report (abiflows.database.mongoengine.abinit_results.DfptResult attribute) (abiflows.database.mongoengine.abinit_results.DteResult attribute) (abiflows.database.mongoengine.abinit_results.PhononResult attribute) (abiflows.database.mongoengine.abinit_results.RelaxResult attribute) timelimit_buffer() (abiflows.fireworks.utils.fw_utils.FWTaskManager.FWPolicy property) TimeReport (class in abiflows.fireworks.utils.time_utils) to_dict() (abiflows.fireworks.tasks.abinit_tasks.AbiFWError method) (abiflows.fireworks.tasks.abinit_tasks.AbinitRuntimeError method) (abiflows.fireworks.tasks.abinit_tasks.BasicAbinitTaskMixin method) (abiflows.fireworks.tasks.abinit_tasks.UnconvergedError method) (abiflows.fireworks.tasks.abinit_tasks_src.BaderTask method) (abiflows.fireworks.tasks.abinit_tasks_src.Cut3DAbinitTask method) (abiflows.fireworks.tasks.abinit_tasks_src.Cut3DAbinitTaskOld method) (abiflows.fireworks.tasks.abinit_tasks_src.GeneratePiezoElasticFlowFWSRCAbinitTask method) (abiflows.fireworks.tasks.src_tasks_abc.ControlTask method) (abiflows.fireworks.tasks.src_tasks_abc.ScriptRunTask method) (abiflows.fireworks.tasks.src_tasks_abc.SRCTaskMixin method) (abiflows.fireworks.tasks.utility_tasks.CheckMemoryTask method) (abiflows.fireworks.tasks.utility_tasks.CheckTask method) (abiflows.fireworks.tasks.utility_tasks.DatabaseInsertTask method) (abiflows.fireworks.tasks.utility_tasks.FinalCleanUpTask method) (abiflows.fireworks.tasks.utility_tasks.MongoEngineDBInsertionTask method) (abiflows.fireworks.tasks.vasp_tasks_src.GenerateNEBRelaxationTask method) (abiflows.fireworks.tasks.vasp_tasks_src.GenerateVacanciesRelaxationTask method) to_gzip() (abiflows.core.models.GzipGridFSProxy method) to_mgobj() (abiflows.core.models.MSONDict method) to_python() (abiflows.core.models.AbiFileField method) total_magnetization (abiflows.database.mongoengine.mixins.GroundStateOutputMixin attribute) total_time() (abiflows.fireworks.tasks.src_tasks_abc.FWTime property) tsmear (abiflows.database.mongoengine.abinit_mixins.AbinitBasicInputMixin attribute)

U

UltimateMemoryController (class in abiflows.core.controllers) UltimateMemoryHandler (class in abiflows.fireworks.tasks.handlers) UNCLASSIFIED (abiflows.fireworks.tasks.abinit_tasks.ErrorCode attribute) UNCONVERGED (abiflows.fireworks.tasks.abinit_tasks.ErrorCode attribute) (abiflows.fireworks.utils.task_history.TaskEvent attribute) UNCONVERGED_PARAMETERS (abiflows.fireworks.tasks.abinit_tasks.ErrorCode attribute) UNCONVERGED_PARAMS (abiflows.fireworks.utils.task_history.TaskEvent attribute) UnconvergedError UnconvergedParametersError unit_cell_formula (abiflows.database.mongoengine.mixins.MaterialMixin attribute)

unprime_nband() (in module abiflows.fireworks.tasks.abinit_common) UNRECOVERABLE (abiflows.core.mastermind_abc.ControlReport attribute) (abiflows.fireworks.tasks.abinit_tasks.ErrorCode attribute) unrecoverable() (abiflows.core.mastermind_abc.ControlReport property) unzip() (abiflows.core.models.GzipGridFSProxy method) update_entry() (abiflows.fireworks.utils.databases.MongoDatabase method) update_fw_policy() (abiflows.fireworks.utils.fw_utils.FWTaskManager method) update_state_from_controller_notes() (abiflows.core.mastermind_abc.ControlReport method) user (abiflows.database.mongoengine.mixins.CalculationMetadataMixin attribute) USER_CONFIG_DIR (abiflows.fireworks.utils.fw_utils.FWTaskManager attribute)

V

validate() (abiflows.database.mongoengine.mixins.HubbardsField method) validated() (abiflows.core.controllers.SimpleValidatorController property) (abiflows.core.controllers.VaspNEBValidatorController property) (abiflows.core.controllers.VaspXMLValidatorController property) (abiflows.core.mastermind_abc.Controller property) VaspControlTask (class in abiflows.fireworks.tasks.vasp_tasks_src)

VaspNEBValidatorController (class in abiflows.core.controllers) VaspRunTask (class in abiflows.fireworks.tasks.vasp_tasks_src) VaspSetupTask (class in abiflows.fireworks.tasks.vasp_tasks_src) VaspSRCMixin (class in abiflows.fireworks.tasks.vasp_tasks_src) VaspTaskHelper (class in abiflows.fireworks.tasks.vasp_tasks_src) VaspXMLValidatorController (class in abiflows.core.controllers)

W

WALLTIME (abiflows.fireworks.tasks.abinit_tasks.ErrorCode attribute) walltime_command() (abiflows.fireworks.utils.fw_utils.FWTaskManager.FWPolicy property) WalltimeController (class in abiflows.core.controllers) WalltimeError, [1], [2] WalltimeHandler (class in abiflows.fireworks.tasks.handlers) wfq_input (abiflows.database.mongoengine.abinit_results.DfptAbinitInput attribute) (abiflows.database.mongoengine.abinit_results.PhononAbinitInput attribute) WHEN_TO_CLEAN (abiflows.fireworks.tasks.src_tasks_abc.SRCCleanerOptions attribute) when_to_clean() (abiflows.fireworks.tasks.src_tasks_abc.SRCCleanerOptions property) which_src_steps_to_clean() (abiflows.fireworks.tasks.src_tasks_abc.SRCCleanerOptions property) with_phonons (abiflows.database.mongoengine.abinit_results.DteAbinitInput attribute) workdir (abiflows.core.models.MongoEmbeddedNode attribute) (abiflows.core.models.MongoNode attribute) workflow_class (abiflows.fireworks.workflows.abinit_workflows.DfptFWWorkflow attribute) (abiflows.fireworks.workflows.abinit_workflows.DteFWWorkflow attribute) (abiflows.fireworks.workflows.abinit_workflows.NscfFWWorkflow attribute) (abiflows.fireworks.workflows.abinit_workflows.NscfFWWorkflowSRC attribute) (abiflows.fireworks.workflows.abinit_workflows.PhononFullFWWorkflow attribute) (abiflows.fireworks.workflows.abinit_workflows.PhononFWWorkflow attribute) (abiflows.fireworks.workflows.abinit_workflows.PiezoElasticFWWorkflow attribute) (abiflows.fireworks.workflows.abinit_workflows.PiezoElasticFWWorkflowSRC attribute) (abiflows.fireworks.workflows.abinit_workflows.RelaxFWWorkflow attribute) (abiflows.fireworks.workflows.abinit_workflows.RelaxFWWorkflowSRC attribute) (abiflows.fireworks.workflows.abinit_workflows.ScfFWWorkflowSRC attribute) (abiflows.fireworks.workflows.vasp_workflows.MPNEBRelaxFWWorkflowSRC attribute) (abiflows.fireworks.workflows.vasp_workflows.MPRelaxFWWorkflowSRC attribute)

workflow_module (abiflows.fireworks.workflows.abinit_workflows.DfptFWWorkflow attribute) (abiflows.fireworks.workflows.abinit_workflows.DteFWWorkflow attribute) (abiflows.fireworks.workflows.abinit_workflows.NscfFWWorkflow attribute) (abiflows.fireworks.workflows.abinit_workflows.NscfFWWorkflowSRC attribute) (abiflows.fireworks.workflows.abinit_workflows.PhononFullFWWorkflow attribute) (abiflows.fireworks.workflows.abinit_workflows.PhononFWWorkflow attribute) (abiflows.fireworks.workflows.abinit_workflows.PiezoElasticFWWorkflow attribute) (abiflows.fireworks.workflows.abinit_workflows.PiezoElasticFWWorkflowSRC attribute) (abiflows.fireworks.workflows.abinit_workflows.RelaxFWWorkflow attribute) (abiflows.fireworks.workflows.abinit_workflows.RelaxFWWorkflowSRC attribute) (abiflows.fireworks.workflows.abinit_workflows.ScfFWWorkflowSRC attribute) (abiflows.fireworks.workflows.vasp_workflows.MPNEBRelaxFWWorkflowSRC attribute) (abiflows.fireworks.workflows.vasp_workflows.MPRelaxFWWorkflowSRC attribute) works (abiflows.core.models.MongoFlow attribute) write() (abiflows.core.models.GzipGridFSProxy method) write_input() (abiflows.fireworks.tasks.vasp_sets.MPNEBSet method) writelines() (abiflows.core.models.GzipGridFSProxy method)

X

xc_functional (abiflows.database.mongoengine.mixins.CalculationTypeMixin attribute)

Y

YAML_FILE (abiflows.fireworks.utils.fw_utils.FWTaskManager attribute)