Index

_

__init__() (atomate.common.firetasks.tests.test_parse_outputs.TestDrone method) (atomate.lammps.drones.LammpsDrone method) (atomate.qchem.drones.QChemDrone method) (atomate.utils.fileio.FileClient method) (atomate.vasp.builders.bandgap_estimation.BandgapEstimationBuilder method) (atomate.vasp.builders.boltztrap_materials.BoltztrapMaterialsBuilder method) (atomate.vasp.builders.dielectric.DielectricBuilder method) (atomate.vasp.builders.file_materials.FileMaterialsBuilder method) (atomate.vasp.builders.fix_tasks.FixTasksBuilder method) (atomate.vasp.builders.materials_descriptor.MaterialsDescriptorBuilder method) (atomate.vasp.builders.materials_ehull.MaterialsEhullBuilder method) (atomate.vasp.builders.tags.TagsBuilder method) (atomate.vasp.builders.tasks_materials.TasksMaterialsBuilder method) (atomate.vasp.drones.VaspDrone method) (atomate.vasp.submission_filter.SubmissionFilter method)

A

abspath() (atomate.utils.fileio.FileClient method) AbstractBuilder (class in atomate.vasp.builders.base) add_additional_fields_to_taskdocs() (in module atomate.common.powerups) add_metadata() (in module atomate.common.powerups) add_namefile() (in module atomate.common.powerups) add_priority() (in module atomate.common.powerups) add_tags() (in module atomate.common.powerups) as_dict() (atomate.lammps.drones.LammpsDrone method) (atomate.vasp.drones.VaspDrone method) (atomate.vasp.submission_filter.SubmissionFilter method) assimilate() (atomate.common.firetasks.tests.test_parse_outputs.TestDrone method) (atomate.lammps.drones.LammpsDrone method) (atomate.qchem.drones.QChemDrone method) (atomate.vasp.drones.VaspDrone method) atomate module atomate.common module atomate.common.firetasks module atomate.common.firetasks.glue_tasks module atomate.common.firetasks.parse_outputs module atomate.common.firetasks.run_calc module atomate.common.firetasks.tests module atomate.common.firetasks.tests.test_parse_outputs module atomate.common.powerups module atomate.common.tests module atomate.feff module atomate.lammps module atomate.lammps.drones module atomate.lammps.firetasks module atomate.lammps.firetasks.glue_tasks module atomate.lammps.firetasks.run_calc module atomate.lammps.firetasks.write_inputs module atomate.lammps.fireworks module atomate.lammps.utils module atomate.lammps.workflows module atomate.qchem module atomate.qchem.drones module atomate.qchem.firetasks module atomate.qchem.firetasks.critic2 module atomate.qchem.firetasks.geo_transformations module atomate.qchem.firetasks.run_calc module atomate.qchem.firetasks.tests module atomate.qchem.firetasks.tests.test_critic2 module atomate.qchem.firetasks.tests.test_geo_transformations module atomate.qchem.firetasks.tests.test_run_calc module atomate.qchem.firetasks.tests.test_write_inputs module atomate.qchem.firetasks.write_inputs module atomate.qchem.fireworks module

atomate.qchem.powerups module atomate.qchem.workflows module atomate.qchem.workflows.base module atomate.qchem.workflows.tests module atomate.utils module atomate.utils.fileio module atomate.utils.testing module atomate.utils.tests module atomate.utils.tests.test_loaders module atomate.utils.tests.test_utils module atomate.utils.utils module atomate.vasp module atomate.vasp.analysis module atomate.vasp.analysis.linear_response module atomate.vasp.analysis.phonopy module atomate.vasp.builders module atomate.vasp.builders.bandgap_estimation module atomate.vasp.builders.base module atomate.vasp.builders.boltztrap_materials module atomate.vasp.builders.dielectric module atomate.vasp.builders.examples module atomate.vasp.builders.examples.run_builders module atomate.vasp.builders.file_materials module atomate.vasp.builders.fix_tasks module atomate.vasp.builders.materials_descriptor module atomate.vasp.builders.materials_ehull module atomate.vasp.builders.tags module atomate.vasp.builders.tasks_materials module atomate.vasp.builders.utils module atomate.vasp.config module atomate.vasp.drones module atomate.vasp.examples module atomate.vasp.firetasks.glue_tasks module atomate.vasp.submission_filter module atomate.vasp.tests module atomate.vasp.tests.test_drones module atomate.vasp.tests.test_setup module atomate.vasp.vasp_config module atomate.vasp.vasp_powerups module atomate.vasp.workflows.presets module AtomateTest (class in atomate.utils.testing)

B

BandgapEstimationBuilder (class in atomate.vasp.builders.bandgap_estimation)

BoltztrapMaterialsBuilder (class in atomate.vasp.builders.boltztrap_materials)

C

CheckBandgap (class in atomate.vasp.firetasks.glue_tasks) CheckStability (class in atomate.vasp.firetasks.glue_tasks) chi_inverse() (in module atomate.vasp.analysis.linear_response) compute_u_pointwise() (in module atomate.vasp.analysis.linear_response) compute_uj_scaled_two_by_two() (in module atomate.vasp.analysis.linear_response) compute_uj_simple_two_by_two() (in module atomate.vasp.analysis.linear_response) copy() (atomate.utils.fileio.FileClient method)

copy_files() (atomate.common.firetasks.glue_tasks.CopyFiles method) (atomate.vasp.firetasks.glue_tasks.CopyVaspOutputs method) CopyFiles (class in atomate.common.firetasks.glue_tasks) CopyFilesFromCalcLoc (class in atomate.common.firetasks.glue_tasks) CopyPackmolOutputs (class in atomate.lammps.firetasks.glue_tasks) CopyVaspOutputs (class in atomate.vasp.firetasks.glue_tasks) CreateFolder (class in atomate.common.firetasks.glue_tasks)

D

dbid_to_int() (in module atomate.vasp.builders.utils) dbid_to_str() (in module atomate.vasp.builders.utils)

DeleteFiles (class in atomate.common.firetasks.glue_tasks) DeleteFilesPrevFolder (class in atomate.common.firetasks.glue_tasks) DielectricBuilder (class in atomate.vasp.builders.dielectric)

E

env_chk() (in module atomate.utils.utils)

exists() (atomate.utils.fileio.FileClient static method)

F

FileClient (class in atomate.utils.fileio) FileMaterialsBuilder (class in atomate.vasp.builders.file_materials) filter_files() (atomate.qchem.drones.QChemDrone method) (atomate.vasp.drones.VaspDrone method) FixTasksBuilder (class in atomate.vasp.builders.fix_tasks) from_dict() (atomate.lammps.drones.LammpsDrone class method) (atomate.vasp.drones.VaspDrone class method) (atomate.vasp.submission_filter.SubmissionFilter class method) from_file() (atomate.vasp.builders.bandgap_estimation.BandgapEstimationBuilder static method) (atomate.vasp.builders.base.AbstractBuilder class method) (atomate.vasp.builders.boltztrap_materials.BoltztrapMaterialsBuilder class method) (atomate.vasp.builders.dielectric.DielectricBuilder static method) (atomate.vasp.builders.file_materials.FileMaterialsBuilder class method) (atomate.vasp.builders.fix_tasks.FixTasksBuilder class method) (atomate.vasp.builders.materials_descriptor.MaterialsDescriptorBuilder class method) (atomate.vasp.builders.materials_ehull.MaterialsEhullBuilder class method) (atomate.vasp.builders.tags.TagsBuilder class method) (atomate.vasp.builders.tasks_materials.TasksMaterialsBuilder class method)

FuncTest (class in atomate.utils.tests.test_loaders)

G

generate_doc() (atomate.lammps.drones.LammpsDrone method) (atomate.qchem.drones.QChemDrone method) (atomate.vasp.drones.VaspDrone method) get_a_unique_id() (in module atomate.utils.utils) get_calc_loc() (in module atomate.common.firetasks.glue_tasks) get_database() (in module atomate.utils.utils) get_fws_and_tasks() (in module atomate.utils.utils) get_logger() (in module atomate.utils.utils) get_meta_from_structure() (in module atomate.utils.utils) get_mongolike() (in module atomate.utils.utils) get_phonopy_gibbs() (in module atomate.vasp.analysis.phonopy) get_phonopy_qha() (in module atomate.vasp.analysis.phonopy)

get_phonopy_thermal_expansion() (in module atomate.vasp.analysis.phonopy) get_ssh_connection() (atomate.utils.fileio.FileClient static method) get_task_collection() (atomate.utils.testing.AtomateTest method) get_task_database() (atomate.utils.testing.AtomateTest method) get_uri() (in module atomate.utils.utils) get_valid_paths() (atomate.common.firetasks.tests.test_parse_outputs.TestDrone method) (atomate.lammps.drones.LammpsDrone method) (atomate.qchem.drones.QChemDrone static method) (atomate.vasp.drones.VaspDrone method) get_wf_from_spec_dict() (in module atomate.utils.utils) GetInterpolatedPOSCAR (class in atomate.vasp.firetasks.glue_tasks) glob() (atomate.utils.fileio.FileClient method) GzipDir (class in atomate.common.firetasks.glue_tasks)

I

interpolate_poscar() (atomate.vasp.firetasks.glue_tasks.GetInterpolatedPOSCAR method)

inverse_matrix_uncertainty() (in module atomate.vasp.analysis.linear_response)

L

LammpsDrone (class in atomate.lammps.drones)

listdir() (atomate.utils.fileio.FileClient method) load_class() (in module atomate.utils.utils)

M

MaterialsDescriptorBuilder (class in atomate.vasp.builders.materials_descriptor) MaterialsEhullBuilder (class in atomate.vasp.builders.materials_ehull) module atomate atomate.common atomate.common.firetasks atomate.common.firetasks.glue_tasks atomate.common.firetasks.parse_outputs atomate.common.firetasks.run_calc atomate.common.firetasks.tests atomate.common.firetasks.tests.test_parse_outputs atomate.common.powerups atomate.common.tests atomate.feff atomate.lammps atomate.lammps.drones atomate.lammps.firetasks atomate.lammps.firetasks.glue_tasks atomate.lammps.firetasks.run_calc atomate.lammps.firetasks.write_inputs atomate.lammps.fireworks atomate.lammps.utils atomate.lammps.workflows atomate.qchem atomate.qchem.drones atomate.qchem.firetasks atomate.qchem.firetasks.critic2 atomate.qchem.firetasks.geo_transformations atomate.qchem.firetasks.run_calc atomate.qchem.firetasks.tests atomate.qchem.firetasks.tests.test_critic2 atomate.qchem.firetasks.tests.test_geo_transformations atomate.qchem.firetasks.tests.test_run_calc atomate.qchem.firetasks.tests.test_write_inputs atomate.qchem.firetasks.write_inputs atomate.qchem.fireworks atomate.qchem.powerups atomate.qchem.workflows atomate.qchem.workflows.base atomate.qchem.workflows.tests atomate.utils atomate.utils.fileio atomate.utils.testing atomate.utils.tests atomate.utils.tests.test_loaders atomate.utils.tests.test_utils atomate.utils.utils atomate.vasp atomate.vasp.analysis atomate.vasp.analysis.linear_response atomate.vasp.analysis.phonopy atomate.vasp.builders atomate.vasp.builders.bandgap_estimation atomate.vasp.builders.base atomate.vasp.builders.boltztrap_materials atomate.vasp.builders.dielectric atomate.vasp.builders.examples atomate.vasp.builders.examples.run_builders atomate.vasp.builders.file_materials atomate.vasp.builders.fix_tasks atomate.vasp.builders.materials_descriptor atomate.vasp.builders.materials_ehull atomate.vasp.builders.tags atomate.vasp.builders.tasks_materials atomate.vasp.builders.utils atomate.vasp.config atomate.vasp.drones atomate.vasp.examples atomate.vasp.firetasks.glue_tasks atomate.vasp.submission_filter atomate.vasp.tests atomate.vasp.tests.test_drones atomate.vasp.tests.test_setup atomate.vasp.vasp_config atomate.vasp.vasp_powerups atomate.vasp.workflows.presets

module_dir (in module atomate.vasp.builders.tasks_materials)

N

NO_POTCARS (atomate.vasp.submission_filter.SubmissionFilter attribute)

O

obtain_response_matrices() (in module atomate.vasp.analysis.linear_response) optional_params (atomate.common.firetasks.glue_tasks.CopyFiles attribute) (atomate.common.firetasks.glue_tasks.CopyFilesFromCalcLoc attribute) (atomate.common.firetasks.glue_tasks.CreateFolder attribute) (atomate.common.firetasks.glue_tasks.DeleteFilesPrevFolder attribute) (atomate.common.firetasks.glue_tasks.GzipDir attribute) (atomate.common.firetasks.glue_tasks.PassCalcLocs attribute) (atomate.common.firetasks.glue_tasks.PassResult attribute) (atomate.common.firetasks.parse_outputs.ToDbTask attribute) (atomate.common.firetasks.run_calc.RunCommand attribute) (atomate.common.firetasks.run_calc.RunCustodianFromObjects attribute) (atomate.lammps.firetasks.glue_tasks.CopyPackmolOutputs attribute) (atomate.lammps.firetasks.run_calc.RunPackmol attribute) (atomate.lammps.firetasks.write_inputs.WriteInputFromForceFieldAndTopology attribute) (atomate.lammps.firetasks.write_inputs.WriteInputFromIOSet attribute) (atomate.qchem.firetasks.geo_transformations.PerturbGeometry attribute) (atomate.qchem.firetasks.geo_transformations.RotateTorsion attribute) (atomate.qchem.firetasks.run_calc.RunQChemCustodian attribute) (atomate.qchem.firetasks.run_calc.RunQChemFake attribute) (atomate.qchem.firetasks.write_inputs.WriteCustomInput attribute) (atomate.qchem.firetasks.write_inputs.WriteInput attribute) (atomate.qchem.firetasks.write_inputs.WriteInputFromIOSet attribute) (atomate.vasp.firetasks.glue_tasks.CheckBandgap attribute) (atomate.vasp.firetasks.glue_tasks.CheckStability attribute) (atomate.vasp.firetasks.glue_tasks.CopyVaspOutputs attribute) (atomate.vasp.firetasks.glue_tasks.GetInterpolatedPOSCAR attribute)

P

pass_vasp_result() (in module atomate.vasp.firetasks.glue_tasks) PassCalcLocs (class in atomate.common.firetasks.glue_tasks) PassResult (class in atomate.common.firetasks.glue_tasks) PerturbGeometry (class in atomate.qchem.firetasks.geo_transformations) post_process() (atomate.lammps.drones.LammpsDrone method) (atomate.qchem.drones.QChemDrone static method) (atomate.vasp.drones.VaspDrone method) powerup_by_kwargs() (in module atomate.common.powerups)

preserve_fworker() (in module atomate.common.powerups) process_bandstructure() (atomate.vasp.drones.VaspDrone method) process_dos() (atomate.vasp.drones.VaspDrone method) process_qchem_multirun() (atomate.qchem.drones.QChemDrone static method) process_qchemrun() (atomate.qchem.drones.QChemDrone static method) process_raw_data() (atomate.vasp.drones.VaspDrone method) process_vasprun() (atomate.vasp.drones.VaspDrone method) ProcessCritic2 (class in atomate.qchem.firetasks.critic2) procure_response_dict() (in module atomate.vasp.analysis.linear_response)

Q

QChemDrone (class in atomate.qchem.drones)

R

recursive_get_result() (in module atomate.utils.utils) recursive_update() (in module atomate.utils.utils) required_params (atomate.common.firetasks.glue_tasks.CopyFilesFromCalcLoc attribute) (atomate.common.firetasks.glue_tasks.CreateFolder attribute) (atomate.common.firetasks.glue_tasks.DeleteFiles attribute) (atomate.common.firetasks.glue_tasks.DeleteFilesPrevFolder attribute) (atomate.common.firetasks.glue_tasks.GzipDir attribute) (atomate.common.firetasks.glue_tasks.PassCalcLocs attribute) (atomate.common.firetasks.glue_tasks.PassResult attribute) (atomate.common.firetasks.parse_outputs.ToDbTask attribute) (atomate.common.firetasks.run_calc.RunCommand attribute) (atomate.common.firetasks.run_calc.RunCustodianFromObjects attribute) (atomate.lammps.firetasks.run_calc.RunLammpsDirect attribute) (atomate.lammps.firetasks.run_calc.RunLammpsFake attribute) (atomate.lammps.firetasks.run_calc.RunPackmol attribute) (atomate.lammps.firetasks.write_inputs.WriteInputFromForceFieldAndTopology attribute) (atomate.lammps.firetasks.write_inputs.WriteInputFromIOSet attribute) (atomate.qchem.firetasks.critic2.ProcessCritic2 attribute) (atomate.qchem.firetasks.critic2.RunCritic2 attribute) (atomate.qchem.firetasks.geo_transformations.PerturbGeometry attribute) (atomate.qchem.firetasks.geo_transformations.RotateTorsion attribute) (atomate.qchem.firetasks.run_calc.RunQChemCustodian attribute) (atomate.qchem.firetasks.run_calc.RunQChemDirect attribute) (atomate.qchem.firetasks.run_calc.RunQChemFake attribute) (atomate.qchem.firetasks.write_inputs.WriteCustomInput attribute) (atomate.qchem.firetasks.write_inputs.WriteInput attribute) (atomate.qchem.firetasks.write_inputs.WriteInputFromIOSet attribute) (atomate.vasp.firetasks.glue_tasks.CheckBandgap attribute) (atomate.vasp.firetasks.glue_tasks.CheckStability attribute) (atomate.vasp.firetasks.glue_tasks.GetInterpolatedPOSCAR attribute) reset() (atomate.vasp.builders.bandgap_estimation.BandgapEstimationBuilder method) (atomate.vasp.builders.base.AbstractBuilder method) (atomate.vasp.builders.boltztrap_materials.BoltztrapMaterialsBuilder method) (atomate.vasp.builders.dielectric.DielectricBuilder method) (atomate.vasp.builders.file_materials.FileMaterialsBuilder method) (atomate.vasp.builders.fix_tasks.FixTasksBuilder method) (atomate.vasp.builders.materials_descriptor.MaterialsDescriptorBuilder method) (atomate.vasp.builders.materials_ehull.MaterialsEhullBuilder method) (atomate.vasp.builders.tags.TagsBuilder method) (atomate.vasp.builders.tasks_materials.TasksMaterialsBuilder method) response_fit() (in module atomate.vasp.analysis.linear_response) response_fit_stepped() (in module atomate.vasp.analysis.linear_response) RotateTorsion (class in atomate.qchem.firetasks.geo_transformations) run() (atomate.vasp.builders.bandgap_estimation.BandgapEstimationBuilder method) (atomate.vasp.builders.base.AbstractBuilder method) (atomate.vasp.builders.boltztrap_materials.BoltztrapMaterialsBuilder method) (atomate.vasp.builders.dielectric.DielectricBuilder method) (atomate.vasp.builders.file_materials.FileMaterialsBuilder method) (atomate.vasp.builders.fix_tasks.FixTasksBuilder method) (atomate.vasp.builders.materials_descriptor.MaterialsDescriptorBuilder method) (atomate.vasp.builders.materials_ehull.MaterialsEhullBuilder method) (atomate.vasp.builders.tags.TagsBuilder method) (atomate.vasp.builders.tasks_materials.TasksMaterialsBuilder method)

run_task() (atomate.common.firetasks.glue_tasks.CopyFiles method) (atomate.common.firetasks.glue_tasks.CopyFilesFromCalcLoc method) (atomate.common.firetasks.glue_tasks.CreateFolder method) (atomate.common.firetasks.glue_tasks.DeleteFiles method) (atomate.common.firetasks.glue_tasks.DeleteFilesPrevFolder method) (atomate.common.firetasks.glue_tasks.GzipDir method) (atomate.common.firetasks.glue_tasks.PassCalcLocs method) (atomate.common.firetasks.glue_tasks.PassResult method) (atomate.common.firetasks.parse_outputs.ToDbTask method) (atomate.common.firetasks.run_calc.RunCommand method) (atomate.common.firetasks.run_calc.RunCustodianFromObjects method) (atomate.lammps.firetasks.glue_tasks.CopyPackmolOutputs method) (atomate.lammps.firetasks.run_calc.RunLammpsDirect method) (atomate.lammps.firetasks.run_calc.RunLammpsFake method) (atomate.lammps.firetasks.run_calc.RunPackmol method) (atomate.lammps.firetasks.write_inputs.WriteInputFromForceFieldAndTopology method) (atomate.lammps.firetasks.write_inputs.WriteInputFromIOSet method) (atomate.qchem.firetasks.critic2.ProcessCritic2 method) (atomate.qchem.firetasks.critic2.RunCritic2 method) (atomate.qchem.firetasks.geo_transformations.PerturbGeometry method) (atomate.qchem.firetasks.geo_transformations.RotateTorsion method) (atomate.qchem.firetasks.run_calc.RunNoQChem method) (atomate.qchem.firetasks.run_calc.RunQChemCustodian method) (atomate.qchem.firetasks.run_calc.RunQChemDirect method) (atomate.qchem.firetasks.run_calc.RunQChemFake method) (atomate.qchem.firetasks.write_inputs.WriteCustomInput method) (atomate.qchem.firetasks.write_inputs.WriteInput method) (atomate.qchem.firetasks.write_inputs.WriteInputFromIOSet method) (atomate.utils.tests.test_utils.Task1 method) (atomate.utils.tests.test_utils.Task2 method) (atomate.vasp.firetasks.glue_tasks.CheckBandgap method) (atomate.vasp.firetasks.glue_tasks.CheckStability method) (atomate.vasp.firetasks.glue_tasks.CopyVaspOutputs method) (atomate.vasp.firetasks.glue_tasks.GetInterpolatedPOSCAR method) RunCommand (class in atomate.common.firetasks.run_calc) RunCritic2 (class in atomate.qchem.firetasks.critic2) RunCustodianFromObjects (class in atomate.common.firetasks.run_calc) RunLammpsDirect (class in atomate.lammps.firetasks.run_calc) RunLammpsFake (class in atomate.lammps.firetasks.run_calc) RunNoQChem (class in atomate.qchem.firetasks.run_calc) RunPackmol (class in atomate.lammps.firetasks.run_calc) RunQChemCustodian (class in atomate.qchem.firetasks.run_calc) RunQChemDirect (class in atomate.qchem.firetasks.run_calc) RunQChemFake (class in atomate.qchem.firetasks.run_calc)

S

schema (atomate.lammps.drones.LammpsDrone attribute) (atomate.qchem.drones.QChemDrone attribute) (atomate.vasp.drones.VaspDrone attribute) set_analysis() (atomate.vasp.drones.VaspDrone static method) set_execution_options() (in module atomate.common.powerups) set_queue_adapter() (in module atomate.common.powerups) setUp() (atomate.qchem.firetasks.tests.test_critic2.TestProcessCritic2 method) (atomate.qchem.firetasks.tests.test_critic2.TestRunCritic2 method) (atomate.qchem.firetasks.tests.test_geo_transformations.TestGeoTransformations method) (atomate.qchem.firetasks.tests.test_geo_transformations.TestPerturbGeometry method) (atomate.qchem.firetasks.tests.test_run_calc.TestFakeRunQChem method) (atomate.qchem.firetasks.tests.test_run_calc.TestRunCalcQChem method) (atomate.qchem.firetasks.tests.test_write_inputs.TestWriteInputQChem method) (atomate.utils.testing.AtomateTest method) (atomate.utils.tests.test_loaders.FuncTest method) (atomate.utils.tests.test_utils.UtilsTests method) (atomate.vasp.tests.test_setup.TestSetup method)

setup_copy() (atomate.common.firetasks.glue_tasks.CopyFiles method) setUpClass() (atomate.qchem.firetasks.tests.test_geo_transformations.TestGeoTransformations class method) (atomate.qchem.firetasks.tests.test_geo_transformations.TestPerturbGeometry class method) (atomate.qchem.firetasks.tests.test_write_inputs.TestWriteInputQChem class method) (atomate.vasp.tests.test_drones.VaspToDbTaskDroneTest class method) (atomate.vasp.tests.test_setup.TestSetup class method) SubmissionFilter (class in atomate.vasp.submission_filter)

T

TagsBuilder (class in atomate.vasp.builders.tags) Task1 (class in atomate.utils.tests.test_utils) Task2 (class in atomate.utils.tests.test_utils) TasksMaterialsBuilder (class in atomate.vasp.builders.tasks_materials) tearDown() (atomate.qchem.firetasks.tests.test_critic2.TestProcessCritic2 method) (atomate.qchem.firetasks.tests.test_critic2.TestRunCritic2 method) (atomate.qchem.firetasks.tests.test_geo_transformations.TestGeoTransformations method) (atomate.qchem.firetasks.tests.test_geo_transformations.TestPerturbGeometry method) (atomate.qchem.firetasks.tests.test_run_calc.TestFakeRunQChem method) (atomate.qchem.firetasks.tests.test_run_calc.TestRunCalcQChem method) (atomate.qchem.firetasks.tests.test_write_inputs.TestWriteInputQChem method) (atomate.utils.testing.AtomateTest method) (atomate.vasp.tests.test_setup.TestSetup method) test() (atomate.vasp.submission_filter.SubmissionFilter method) test_assimilate() (atomate.vasp.tests.test_drones.VaspToDbTaskDroneTest method) test_bandstructure() (atomate.vasp.tests.test_drones.VaspToDbTaskDroneTest method) test_detect_output_file_paths() (atomate.vasp.tests.test_drones.VaspToDbTaskDroneTest method) test_env_chk() (atomate.utils.tests.test_utils.UtilsTests method) test_get_database() (atomate.utils.tests.test_utils.UtilsTests method) test_get_mongolike() (atomate.utils.tests.test_utils.UtilsTests method) test_get_uri() (atomate.utils.tests.test_utils.UtilsTests method) test_get_wf_from_spec_dict() (atomate.utils.tests.test_loaders.FuncTest method) test_multi_parent() (atomate.utils.tests.test_loaders.FuncTest method) test_parse_chrgcar() (atomate.vasp.tests.test_drones.VaspToDbTaskDroneTest method) test_parse_locpot() (atomate.vasp.tests.test_drones.VaspToDbTaskDroneTest method) test_parse_optical() (atomate.vasp.tests.test_drones.VaspToDbTaskDroneTest method) test_parse_potcar() (atomate.vasp.tests.test_drones.VaspToDbTaskDroneTest method) test_perturb() (atomate.qchem.firetasks.tests.test_geo_transformations.TestPerturbGeometry method) test_ProcessCritic2() (atomate.qchem.firetasks.tests.test_critic2.TestProcessCritic2 method) test_recursive_get_result() (atomate.utils.tests.test_utils.UtilsTests method) test_recursiveupdate() (atomate.utils.tests.test_utils.UtilsTests method) test_rotate_torsion() (atomate.qchem.firetasks.tests.test_geo_transformations.TestGeoTransformations method)

test_RunCritic2() (atomate.qchem.firetasks.tests.test_critic2.TestRunCritic2 method) test_RunQChemCustodian_basic_defaults() (atomate.qchem.firetasks.tests.test_run_calc.TestRunCalcQChem method) test_RunQChemCustodian_basic_not_defaults() (atomate.qchem.firetasks.tests.test_run_calc.TestRunCalcQChem method) test_RunQChemCustodian_FF_basic_defaults() (atomate.qchem.firetasks.tests.test_run_calc.TestRunCalcQChem method) test_RunQChemCustodian_FF_basic_not_defaults() (atomate.qchem.firetasks.tests.test_run_calc.TestRunCalcQChem method) test_RunQChemCustodian_FF_using_fw_spec_defaults() (atomate.qchem.firetasks.tests.test_run_calc.TestRunCalcQChem method) test_RunQChemCustodian_FF_using_fw_spec_not_defaults() (atomate.qchem.firetasks.tests.test_run_calc.TestRunCalcQChem method) test_RunQChemCustodian_using_fw_spec_defaults() (atomate.qchem.firetasks.tests.test_run_calc.TestRunCalcQChem method) test_RunQChemCustodian_using_fw_spec_not_defaults() (atomate.qchem.firetasks.tests.test_run_calc.TestRunCalcQChem method) test_RunQChemDirect() (atomate.qchem.firetasks.tests.test_run_calc.TestRunCalcQChem method) test_RunQChemFake() (atomate.qchem.firetasks.tests.test_run_calc.TestFakeRunQChem method) test_runs_assimilate() (atomate.vasp.tests.test_drones.VaspToDbTaskDroneTest method) test_setup() (atomate.vasp.tests.test_setup.TestSetup method) test_ToDbTask() (atomate.common.firetasks.tests.test_parse_outputs.TestToDbTask method) test_write_custom_input() (atomate.qchem.firetasks.tests.test_write_inputs.TestWriteInputQChem method) test_write_input() (atomate.qchem.firetasks.tests.test_write_inputs.TestWriteInputQChem method) test_write_input_from_io_custom_smd() (atomate.qchem.firetasks.tests.test_write_inputs.TestWriteInputQChem method) test_write_input_from_io_set() (atomate.qchem.firetasks.tests.test_write_inputs.TestWriteInputQChem method) test_write_input_from_io_set_diff_mol() (atomate.qchem.firetasks.tests.test_write_inputs.TestWriteInputQChem method) test_write_input_from_io_set_diff_mol_pcm() (atomate.qchem.firetasks.tests.test_write_inputs.TestWriteInputQChem method) test_write_input_from_io_set_write_dir() (atomate.qchem.firetasks.tests.test_write_inputs.TestWriteInputQChem method) TestDrone (class in atomate.common.firetasks.tests.test_parse_outputs) TestFakeRunQChem (class in atomate.qchem.firetasks.tests.test_run_calc) TestGeoTransformations (class in atomate.qchem.firetasks.tests.test_geo_transformations) TestPerturbGeometry (class in atomate.qchem.firetasks.tests.test_geo_transformations) TestProcessCritic2 (class in atomate.qchem.firetasks.tests.test_critic2) TestRunCalcQChem (class in atomate.qchem.firetasks.tests.test_run_calc) TestRunCritic2 (class in atomate.qchem.firetasks.tests.test_critic2) TestSetup (class in atomate.vasp.tests.test_setup) TestToDbTask (class in atomate.common.firetasks.tests.test_parse_outputs) TestWriteInputQChem (class in atomate.qchem.firetasks.tests.test_write_inputs) ToDbTask (class in atomate.common.firetasks.parse_outputs)

U

use_fake_lammps() (in module atomate.lammps.utils)

use_fake_qchem() (in module atomate.qchem.powerups) UtilsTests (class in atomate.utils.tests.test_utils)

V

validate_doc() (atomate.qchem.drones.QChemDrone method) (atomate.vasp.drones.VaspDrone method)

VaspDrone (class in atomate.vasp.drones) VaspToDbTaskDroneTest (class in atomate.vasp.tests.test_drones)

W

WriteCustomInput (class in atomate.qchem.firetasks.write_inputs) WriteInput (class in atomate.qchem.firetasks.write_inputs)

WriteInputFromForceFieldAndTopology (class in atomate.lammps.firetasks.write_inputs) WriteInputFromIOSet (class in atomate.lammps.firetasks.write_inputs) (class in atomate.qchem.firetasks.write_inputs)