Package Index 📖¶
- autojob package
- Subpackages
- autojob.advance package
- autojob.calculation package
copy_atom_metadata()- Subpackages
- Submodules
- 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.vibration module
- autojob.cli package
- autojob.coordinator package
- Subpackages
- Submodules
- 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.job module
- autojob.coordinator.validation module
- autojob.coordinator.vasp module
- autojob.harvest package
- autojob.next package
- autojob.utils package
alphanum_key()alphanum_sort()get_slurm_job_id()get_uri()iter_to_native()parse_job_error()parse_job_stats_file()reduce_sparse_vector()val_to_native()vectorize_underscored_data()- Submodules
- autojob.utils.cli module
- autojob.utils.files module
- autojob.utils.parsing module
- autojob.utils.schemas module
- autojob.utils.templates module
- Submodules
- autojob.hpc module
ClusterPartitionPartition.BIGMEMPartition.CPU2013Partition.CPU2017_BF05Partition.CPU2019Partition.CPU2019_BF05Partition.CPU2021Partition.CPU2021_BF05Partition.CPU2021_BF24Partition.CPU2022Partition.CPU2022_BF24Partition.CPU2023Partition.GPU_V100Partition.LATTICEPartition.PARALLELPartition.RAZIPartition.SINGLEPartition.cluster_namePartition.cpus_per_nodePartition.gpuPartition.max_mem_per_nodePartition.nodesPartition.time_limit
SchedulerErrorSchedulerInputsSchedulerInputs.accountSchedulerInputs.check_inputs()SchedulerInputs.cores_per_nodeSchedulerInputs.extract_scheduler_inputs()SchedulerInputs.from_directory()SchedulerInputs.job_nameSchedulerInputs.mail_typeSchedulerInputs.mail_userSchedulerInputs.memSchedulerInputs.mem_per_cpuSchedulerInputs.model_computed_fieldsSchedulerInputs.model_configSchedulerInputs.model_fieldsSchedulerInputs.nodesSchedulerInputs.partitionsSchedulerInputs.serialize_mail_type()SchedulerInputs.serialize_partitions()SchedulerInputs.timeSchedulerInputs.update_values()SchedulerInputs.validate_mail_type()SchedulerInputs.validate_partitions()
SchedulerOutputsSchedulerOutputs.elapsedSchedulerOutputs.errorSchedulerOutputs.from_directory()SchedulerOutputs.idle_timeSchedulerOutputs.job_idSchedulerOutputs.max_rssSchedulerOutputs.model_computed_fieldsSchedulerOutputs.model_configSchedulerOutputs.model_fieldsSchedulerOutputs.partitionSchedulerOutputs.time_validator()
convert()serialize_memory()serialize_time()validate_memory()validate_time()
- autojob.legacy module
- autojob.parametrizations module
- autojob.settings module
AutojobSettingsAutojobSettings.CALCULATION_FILEAutojobSettings.DEFAULT_SCRIPTAutojobSettings.DEFAULT_TEMPLATEAutojobSettings.INPUT_ATOMSAutojobSettings.JOB_FILEAutojobSettings.JOB_STATS_FILEAutojobSettings.LOG_FILEAutojobSettings.LOG_LEVELAutojobSettings.OUTPUT_ATOMSAutojobSettings.PARAMETRIZATION_FILEAutojobSettings.PYTHON_SCRIPTAutojobSettings.PYTHON_TEMPLATEAutojobSettings.RECORD_FILEAutojobSettings.SLURM_SCRIPTAutojobSettings.SLURM_TEMPLATEAutojobSettings.STRICT_MODEAutojobSettings.STUDY_FILEAutojobSettings.STUDY_GROUP_FILEAutojobSettings.TASK_FILEAutojobSettings.TEMPLATE_DIRAutojobSettings.WORKFLOW_FILEAutojobSettings.configure_logging()AutojobSettings.model_computed_fieldsAutojobSettings.model_configAutojobSettings.model_fieldsAutojobSettings.settings_customise_sources()AutojobSettings.validate_log_level()
- autojob.study module
- autojob.study_group module
- autojob.task module
TaskTask.create_new_task_tree()Task.create_shell()Task.from_directory()Task.load_magic()Task.model_computed_fieldsTask.model_configTask.model_fieldsTask.patch_task()Task.prepare_input_atoms()Task.task_inputsTask.task_metadataTask.task_outputsTask.to_directory()Task.write_inputs()Task.write_script()
TaskInputsTaskInputs.auto_restartTaskInputs.check_auto_restart()TaskInputs.extract_files_to_copy()TaskInputs.extract_files_to_delete()TaskInputs.files_to_carry_overTaskInputs.files_to_copyTaskInputs.files_to_deleteTaskInputs.from_directory()TaskInputs.get_input_atoms()TaskInputs.model_computed_fieldsTaskInputs.model_configTaskInputs.model_fields
TaskMetadataTaskMetadata.add_build_class()TaskMetadata.calculation_idTaskMetadata.calculation_typeTaskMetadata.calculator_typeTaskMetadata.from_directory()TaskMetadata.labelTaskMetadata.last_updatedTaskMetadata.model_computed_fieldsTaskMetadata.model_configTaskMetadata.model_dump_legacy()TaskMetadata.model_fieldsTaskMetadata.model_post_init()TaskMetadata.serialize_ids()TaskMetadata.serialize_last_updated()TaskMetadata.serialize_tags()TaskMetadata.serialize_types()TaskMetadata.study_group_idTaskMetadata.study_idTaskMetadata.study_typeTaskMetadata.tagsTaskMetadata.task_idTaskMetadata.uriTaskMetadata.validate_ids()TaskMetadata.validate_tags()TaskMetadata.workflow_step_id
TaskOutcomeTaskOutputs
- autojob.workflow module
- Subpackages