Index

_

__init__() (atomate.feff.database.MMFeffDb method) (atomate.feff.fireworks.core.EELSFW method) (atomate.feff.fireworks.core.EXAFSPathsFW method) (atomate.feff.fireworks.core.XASFW method) (atomate.lammps.database.MMLammpsDb method) (atomate.utils.database.MMDb method) (atomate.utils.fileio.FileClient method) (atomate.vasp.builders.boltztrap_materials.BoltztrapMaterialsBuilder method) (atomate.vasp.builders.file_materials.FileMaterialsBuilder method) (atomate.vasp.builders.fix_tasks.FixTasksBuilder method) (atomate.vasp.builders.materials_ehull.MaterialsEhullBuilder method) (atomate.vasp.builders.tags_collector.TagsBuilder method) (atomate.vasp.builders.tasks_materials.TasksMaterialsBuilder method) (atomate.vasp.database.MMVaspDb 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) AddPathsToFilepadTask (class in atomate.feff.firetasks.parse_outputs) append_fw_wf() (in module atomate.utils.utils) as_dict() (atomate.vasp.drones.VaspDrone method) (atomate.vasp.submission_filter.SubmissionFilter method) assimilate() (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.tests (module) atomate.common.firetasks.tests.test_glue_tasks (module) atomate.feff (module) atomate.feff.database (module) atomate.feff.firetasks (module) atomate.feff.firetasks.glue_tasks (module) atomate.feff.firetasks.parse_outputs (module) atomate.feff.firetasks.run_calc (module) atomate.feff.firetasks.tests (module) atomate.feff.firetasks.tests.test_tasks (module) atomate.feff.firetasks.write_inputs (module) atomate.feff.fireworks (module) atomate.feff.fireworks.core (module) atomate.feff.fireworks.tests (module) atomate.feff.fireworks.tests.test_fireworks (module) atomate.feff.utils (module) atomate.feff.workflows (module) atomate.feff.workflows.eels (module) atomate.feff.workflows.tests (module) atomate.feff.workflows.tests.test_eels_workflows (module) atomate.feff.workflows.tests.test_exafs_scattering_paths (module) atomate.feff.workflows.tests.test_xas_workflows (module) atomate.feff.workflows.xas (module) atomate.lammps (module) atomate.lammps.database (module) atomate.lammps.firetasks (module) atomate.lammps.firetasks.parse_outputs (module) atomate.lammps.firetasks.run_calc (module) atomate.lammps.firetasks.write_inputs (module)

atomate.lammps.workflows (module) atomate.lammps.workflows.core (module) atomate.lammps.workflows.presets (module) atomate.tools (module) atomate.tools.analysis (module) atomate.tools.post_process (module) atomate.tools.post_process.gibbs (module) atomate.tools.post_process.plot_raman (module) atomate.tools.tests (module) atomate.utils (module) atomate.utils.database (module) atomate.utils.fileio (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.builders (module) atomate.vasp.builders.base (module) atomate.vasp.builders.boltztrap_materials (module) atomate.vasp.builders.example_build (module) atomate.vasp.builders.file_materials (module) atomate.vasp.builders.fix_tasks (module) atomate.vasp.builders.materials_ehull (module) atomate.vasp.builders.tags_collector (module) atomate.vasp.builders.tasks_materials (module) atomate.vasp.config (module) atomate.vasp.database (module) atomate.vasp.drones (module) atomate.vasp.firetasks (module) atomate.vasp.firetasks.glue_tasks (module) atomate.vasp.firetasks.parse_outputs (module) atomate.vasp.firetasks.run_calc (module) atomate.vasp.firetasks.write_inputs (module) atomate.vasp.submission_filter (module) atomate.vasp.tests (module) atomate.vasp.tests.test_copy (module) atomate.vasp.tests.test_drones (module) atomate.vasp.tests.test_setup (module) atomate.vasp.tests.test_write_vasp (module) atomate.vasp.vasp_config (module)

B

BoltztrapMaterialsBuilder (class in atomate.vasp.builders.boltztrap_materials) BoltztrapToDBTask (class in atomate.vasp.firetasks.parse_outputs) build_indexes() (atomate.feff.database.MMFeffDb method) (atomate.lammps.database.MMLammpsDb method) (atomate.utils.database.MMDb method) (atomate.vasp.database.MMVaspDb method)

C

check_keys() (atomate.vasp.drones.VaspDrone method) CheckBandgap (class in atomate.vasp.firetasks.glue_tasks) CheckStability (class in atomate.vasp.firetasks.glue_tasks)

copy() (atomate.utils.fileio.FileClient method) CopyFeffOutputs (class in atomate.feff.firetasks.glue_tasks) CopyVaspOutputs (class in atomate.vasp.firetasks.glue_tasks)

E

EELSFW (class in atomate.feff.fireworks.core) ElasticTensorToDbTask (class in atomate.vasp.firetasks.parse_outputs)

env_chk() (in module atomate.utils.utils) EXAFSPathsFW (class in atomate.feff.fireworks.core) 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.vasp.drones.VaspDrone method) FitEquationOfStateTask (class in atomate.vasp.firetasks.parse_outputs) FixTasksBuilder (class in atomate.vasp.builders.fix_tasks) from_db_file() (atomate.utils.database.MMDb class method) from_dict() (atomate.vasp.drones.VaspDrone class method) (atomate.vasp.submission_filter.SubmissionFilter class method)

from_file() (atomate.vasp.builders.base.AbstractBuilder class method) (atomate.vasp.builders.boltztrap_materials.BoltztrapMaterialsBuilder class method) (atomate.vasp.builders.file_materials.FileMaterialsBuilder class method) (atomate.vasp.builders.fix_tasks.FixTasksBuilder class method) (atomate.vasp.builders.materials_ehull.MaterialsEhullBuilder class method) (atomate.vasp.builders.tags_collector.TagsBuilder class method) (atomate.vasp.builders.tasks_materials.TasksMaterialsBuilder class method) FuncTest (class in atomate.utils.tests.test_loaders)

G

generate_doc() (atomate.vasp.drones.VaspDrone method) get_all_absorbing_atoms() (in module atomate.feff.utils) get_band_structure() (atomate.vasp.database.MMVaspDb method) get_basic_processed_data() (atomate.vasp.drones.VaspDrone method) get_calc_loc() (in module atomate.utils.utils) get_collection() (in module atomate.tools.post_process.gibbs) get_data() (in module atomate.tools.post_process.gibbs) get_db() (in module atomate.tools.post_process.gibbs) get_dos() (atomate.vasp.database.MMVaspDb method) get_freq_intensities() (in module atomate.tools.post_process.plot_raman) get_fws_and_tasks() (in module atomate.utils.utils) get_gibbs() (in module atomate.tools.post_process.gibbs) 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() (in module atomate.tools.post_process.gibbs) get_phonopy_gibbs() (in module atomate.tools.analysis) get_phonopy_qha() (in module atomate.tools.analysis) get_phonopy_thermal_expansion() (in module atomate.tools.analysis) get_ssh_connection() (atomate.utils.fileio.FileClient static method) get_task_doc() (atomate.vasp.drones.VaspDrone method) get_valid_paths() (atomate.vasp.drones.VaspDrone method) get_wf() (in module atomate.lammps.workflows.core) get_wf_eels() (in module atomate.feff.workflows.eels) get_wf_exafs_paths() (in module atomate.feff.workflows.xas) get_wf_from_spec_dict() (in module atomate.utils.utils) get_wf_xas() (in module atomate.feff.workflows.xas) GibbsFreeEnergyTask (class in atomate.vasp.firetasks.parse_outputs) glob() (atomate.utils.fileio.FileClient method)

I

insert() (atomate.utils.database.MMDb method)

insert_gridfs() (atomate.vasp.database.MMVaspDb method)

L

LammpsToDBTask (class in atomate.lammps.firetasks.parse_outputs) listdir() (atomate.utils.fileio.FileClient method)

load_class() (in module atomate.utils.utils) lorentzian() (in module atomate.tools.post_process.plot_raman)

M

MaterialsEhullBuilder (class in atomate.vasp.builders.materials_ehull) mid_str() (atomate.vasp.builders.tasks_materials.TasksMaterialsBuilder method) MMBoltztrapDb (class in atomate.vasp.database) MMDb (class in atomate.utils.database)

MMFeffDb (class in atomate.feff.database) MMLammpsDb (class in atomate.lammps.database) MMVaspDb (class in atomate.vasp.database) ModifyIncar (class in atomate.vasp.firetasks.write_inputs)

N

NO_POTCARS (atomate.vasp.submission_filter.SubmissionFilter attribute)

nvt_wf() (in module atomate.lammps.workflows.presets)

O

optional_params (atomate.common.firetasks.glue_tasks.PassCalcLocs attribute) (atomate.common.firetasks.parse_outputs.ToDbTask attribute) (atomate.feff.firetasks.glue_tasks.CopyFeffOutputs attribute) (atomate.feff.firetasks.parse_outputs.AddPathsToFilepadTask attribute) (atomate.feff.firetasks.parse_outputs.SpectrumToDbTask attribute) (atomate.feff.firetasks.write_inputs.WriteEXAFSPaths attribute) (atomate.feff.firetasks.write_inputs.WriteFeffFromIOSet attribute) (atomate.lammps.firetasks.parse_outputs.LammpsToDBTask attribute) (atomate.lammps.firetasks.run_calc.RunPackmol attribute) (atomate.lammps.firetasks.write_inputs.WritelammpsInputFromDictInput 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.PassNormalmodesTask attribute) (atomate.vasp.firetasks.parse_outputs.BoltztrapToDBTask attribute) (atomate.vasp.firetasks.parse_outputs.ElasticTensorToDbTask attribute) (atomate.vasp.firetasks.parse_outputs.GibbsFreeEnergyTask attribute) (atomate.vasp.firetasks.parse_outputs.RamanSusceptibilityTensorToDbTask attribute) (atomate.vasp.firetasks.parse_outputs.ThermalExpansionCoeffTask attribute) (atomate.vasp.firetasks.parse_outputs.VaspToDbTask attribute) (atomate.vasp.firetasks.run_calc.RunBoltztrap attribute) (atomate.vasp.firetasks.run_calc.RunVaspCustodian attribute) (atomate.vasp.firetasks.run_calc.RunVaspCustodianFromObjects attribute) (atomate.vasp.firetasks.run_calc.RunVaspFake attribute) (atomate.vasp.firetasks.write_inputs.ModifyIncar attribute) (atomate.vasp.firetasks.write_inputs.WriteTransmutedStructureIOSet attribute) (atomate.vasp.firetasks.write_inputs.WriteVaspFromIOSet attribute) (atomate.vasp.firetasks.write_inputs.WriteVaspFromPMGObjects attribute) (atomate.vasp.firetasks.write_inputs.WriteVaspHSEBSFromPrev attribute) (atomate.vasp.firetasks.write_inputs.WriteVaspNSCFFromPrev attribute) (atomate.vasp.firetasks.write_inputs.WriteVaspSOCFromPrev attribute) (atomate.vasp.firetasks.write_inputs.WriteVaspStaticFromPrev attribute)

P

PassCalcLocs (class in atomate.common.firetasks.glue_tasks) PassEpsilonTask (class in atomate.vasp.firetasks.glue_tasks) PassNormalmodesTask (class in atomate.vasp.firetasks.glue_tasks) PassStressStrainData (class in atomate.vasp.firetasks.glue_tasks)

plot_spectrum() (in module atomate.tools.post_process.plot_raman) post_process() (atomate.vasp.drones.VaspDrone method) process_outcar() (atomate.vasp.drones.VaspDrone method) process_vasprun() (atomate.vasp.drones.VaspDrone method)

R

raman_intensity() (in module atomate.tools.post_process.plot_raman) RamanSusceptibilityTensorToDbTask (class in atomate.vasp.firetasks.parse_outputs) remove_fws() (in module atomate.utils.utils) remove_leaf_fws() (in module atomate.utils.utils) remove_root_fws() (in module atomate.utils.utils) required_params (atomate.common.firetasks.glue_tasks.PassCalcLocs attribute) (atomate.common.firetasks.parse_outputs.ToDbTask attribute) (atomate.feff.firetasks.parse_outputs.SpectrumToDbTask attribute) (atomate.feff.firetasks.run_calc.RunFeffDirect attribute) (atomate.feff.firetasks.write_inputs.WriteEXAFSPaths attribute) (atomate.feff.firetasks.write_inputs.WriteFeffFromIOSet attribute) (atomate.lammps.firetasks.parse_outputs.LammpsToDBTask attribute) (atomate.lammps.firetasks.run_calc.RunLammpsDirect attribute) (atomate.lammps.firetasks.run_calc.RunPackmol attribute) (atomate.lammps.firetasks.write_inputs.WritelammpsInputFromDictInput attribute) (atomate.vasp.firetasks.glue_tasks.CheckBandgap attribute) (atomate.vasp.firetasks.glue_tasks.CheckStability attribute) (atomate.vasp.firetasks.glue_tasks.PassEpsilonTask attribute) (atomate.vasp.firetasks.glue_tasks.PassStressStrainData attribute) (atomate.vasp.firetasks.parse_outputs.ElasticTensorToDbTask attribute) (atomate.vasp.firetasks.parse_outputs.FitEquationOfStateTask attribute) (atomate.vasp.firetasks.parse_outputs.GibbsFreeEnergyTask attribute) (atomate.vasp.firetasks.parse_outputs.ThermalExpansionCoeffTask attribute) (atomate.vasp.firetasks.run_calc.RunVaspCustodian attribute) (atomate.vasp.firetasks.run_calc.RunVaspCustodianFromObjects attribute) (atomate.vasp.firetasks.run_calc.RunVaspDirect attribute) (atomate.vasp.firetasks.run_calc.RunVaspFake attribute) (atomate.vasp.firetasks.write_inputs.WriteNormalmodeDisplacedPoscar attribute) (atomate.vasp.firetasks.write_inputs.WriteTransmutedStructureIOSet attribute) (atomate.vasp.firetasks.write_inputs.WriteVaspFromIOSet attribute) (atomate.vasp.firetasks.write_inputs.WriteVaspHSEBSFromPrev attribute) (atomate.vasp.firetasks.write_inputs.WriteVaspNSCFFromPrev attribute) (atomate.vasp.firetasks.write_inputs.WriteVaspSOCFromPrev attribute) (atomate.vasp.firetasks.write_inputs.WriteVaspStaticFromPrev attribute) reset() (atomate.feff.database.MMFeffDb method) (atomate.lammps.database.MMLammpsDb method) (atomate.utils.database.MMDb method) (atomate.vasp.builders.base.AbstractBuilder method) (atomate.vasp.builders.boltztrap_materials.BoltztrapMaterialsBuilder method) (atomate.vasp.builders.file_materials.FileMaterialsBuilder method) (atomate.vasp.builders.fix_tasks.FixTasksBuilder method) (atomate.vasp.builders.materials_ehull.MaterialsEhullBuilder method) (atomate.vasp.builders.tags_collector.TagsBuilder method) (atomate.vasp.builders.tasks_materials.TasksMaterialsBuilder method) (atomate.vasp.database.MMVaspDb method) run() (atomate.vasp.builders.base.AbstractBuilder method) (atomate.vasp.builders.boltztrap_materials.BoltztrapMaterialsBuilder method) (atomate.vasp.builders.file_materials.FileMaterialsBuilder method) (atomate.vasp.builders.fix_tasks.FixTasksBuilder method) (atomate.vasp.builders.materials_ehull.MaterialsEhullBuilder method) (atomate.vasp.builders.tags_collector.TagsBuilder method) (atomate.vasp.builders.tasks_materials.TasksMaterialsBuilder method) (in module atomate.tools.post_process.plot_raman)

run_task() (atomate.common.firetasks.glue_tasks.PassCalcLocs method) (atomate.common.firetasks.parse_outputs.ToDbTask method) (atomate.feff.firetasks.glue_tasks.CopyFeffOutputs method) (atomate.feff.firetasks.parse_outputs.AddPathsToFilepadTask method) (atomate.feff.firetasks.parse_outputs.SpectrumToDbTask method) (atomate.feff.firetasks.run_calc.RunFeffDirect method) (atomate.feff.firetasks.write_inputs.WriteEXAFSPaths method) (atomate.feff.firetasks.write_inputs.WriteFeffFromIOSet method) (atomate.lammps.firetasks.parse_outputs.LammpsToDBTask method) (atomate.lammps.firetasks.run_calc.RunLammpsDirect method) (atomate.lammps.firetasks.run_calc.RunPackmol method) (atomate.lammps.firetasks.write_inputs.WritelammpsInputFromDictInput 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.PassEpsilonTask method) (atomate.vasp.firetasks.glue_tasks.PassNormalmodesTask method) (atomate.vasp.firetasks.glue_tasks.PassStressStrainData method) (atomate.vasp.firetasks.parse_outputs.BoltztrapToDBTask method) (atomate.vasp.firetasks.parse_outputs.ElasticTensorToDbTask method) (atomate.vasp.firetasks.parse_outputs.FitEquationOfStateTask method) (atomate.vasp.firetasks.parse_outputs.GibbsFreeEnergyTask method) (atomate.vasp.firetasks.parse_outputs.RamanSusceptibilityTensorToDbTask method) (atomate.vasp.firetasks.parse_outputs.ThermalExpansionCoeffTask method) (atomate.vasp.firetasks.parse_outputs.VaspToDbTask method) (atomate.vasp.firetasks.run_calc.RunBoltztrap method) (atomate.vasp.firetasks.run_calc.RunVaspCustodian method) (atomate.vasp.firetasks.run_calc.RunVaspCustodianFromObjects method) (atomate.vasp.firetasks.run_calc.RunVaspDirect method) (atomate.vasp.firetasks.run_calc.RunVaspFake method) (atomate.vasp.firetasks.write_inputs.ModifyIncar method) (atomate.vasp.firetasks.write_inputs.WriteNormalmodeDisplacedPoscar method) (atomate.vasp.firetasks.write_inputs.WriteTransmutedStructureIOSet method) (atomate.vasp.firetasks.write_inputs.WriteVaspFromIOSet method) (atomate.vasp.firetasks.write_inputs.WriteVaspFromPMGObjects method) (atomate.vasp.firetasks.write_inputs.WriteVaspHSEBSFromPrev method) (atomate.vasp.firetasks.write_inputs.WriteVaspNSCFFromPrev method) (atomate.vasp.firetasks.write_inputs.WriteVaspSOCFromPrev method) (atomate.vasp.firetasks.write_inputs.WriteVaspStaticFromPrev method) RunBoltztrap (class in atomate.vasp.firetasks.run_calc) RunFeffDirect (class in atomate.feff.firetasks.run_calc) RunLammpsCustodian (class in atomate.lammps.firetasks.run_calc) RunLammpsDirect (class in atomate.lammps.firetasks.run_calc) RunPackmol (class in atomate.lammps.firetasks.run_calc) RunVaspCustodian (class in atomate.vasp.firetasks.run_calc) RunVaspCustodianFromObjects (class in atomate.vasp.firetasks.run_calc) RunVaspDirect (class in atomate.vasp.firetasks.run_calc) RunVaspFake (class in atomate.vasp.firetasks.run_calc)

S

schema (atomate.vasp.drones.VaspDrone attribute) set_analysis() (atomate.vasp.drones.VaspDrone method) set_input_data() (atomate.vasp.drones.VaspDrone method) set_output_data() (atomate.vasp.drones.VaspDrone method) set_state() (atomate.vasp.drones.VaspDrone method) setUp() (atomate.common.firetasks.tests.test_glue_tasks.TestPassCalcLocs method) (atomate.feff.firetasks.tests.test_tasks.TestTasks method) (atomate.feff.fireworks.tests.test_fireworks.TestFireworks method) (atomate.feff.workflows.tests.test_eels_workflows.TestEELSWorkflow method) (atomate.feff.workflows.tests.test_exafs_scattering_paths.TestEXAFSPaths method) (atomate.feff.workflows.tests.test_xas_workflows.TestXASWorkflow method) (atomate.utils.tests.test_loaders.FuncTest method) (atomate.utils.tests.test_utils.UtilsTests class method) (atomate.vasp.tests.test_copy.TestCopyVaspOutputs method) (atomate.vasp.tests.test_setup.TestSetup method) (atomate.vasp.tests.test_write_vasp.TestWriteVasp method)

setUpClass() (atomate.common.firetasks.tests.test_glue_tasks.TestPassCalcLocs class method) (atomate.feff.workflows.tests.test_eels_workflows.TestEELSWorkflow class method) (atomate.feff.workflows.tests.test_xas_workflows.TestXASWorkflow class method) (atomate.vasp.tests.test_copy.TestCopyVaspOutputs class method) (atomate.vasp.tests.test_drones.VaspToDbTaskDroneTest class method) (atomate.vasp.tests.test_setup.TestSetup class method) (atomate.vasp.tests.test_write_vasp.TestWriteVasp class method) SpectrumToDbTask (class in atomate.feff.firetasks.parse_outputs) SubmissionFilter (class in atomate.vasp.submission_filter)

T

TagsBuilder (class in atomate.vasp.builders.tags_collector) 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.common.firetasks.tests.test_glue_tasks.TestPassCalcLocs method) (atomate.feff.firetasks.tests.test_tasks.TestTasks method) (atomate.feff.fireworks.tests.test_fireworks.TestFireworks method) (atomate.feff.workflows.tests.test_eels_workflows.TestEELSWorkflow method) (atomate.feff.workflows.tests.test_exafs_scattering_paths.TestEXAFSPaths method) (atomate.feff.workflows.tests.test_xas_workflows.TestXASWorkflow method) (atomate.vasp.tests.test_copy.TestCopyVaspOutputs method) (atomate.vasp.tests.test_setup.TestSetup method) (atomate.vasp.tests.test_write_vasp.TestWriteVasp method) test() (atomate.vasp.submission_filter.SubmissionFilter method) test_append_fw() (atomate.utils.tests.test_utils.UtilsTests method) test_assimilate() (atomate.vasp.tests.test_drones.VaspToDbTaskDroneTest method) test_bandstructure() (atomate.vasp.tests.test_drones.VaspToDbTaskDroneTest method) test_copy_feff_outputs_task() (atomate.feff.firetasks.tests.test_tasks.TestTasks method) test_eels_wflow_abatom_by_idx() (atomate.feff.workflows.tests.test_eels_workflows.TestEELSWorkflow method) test_eels_wflow_abatom_by_symbol() (atomate.feff.workflows.tests.test_eels_workflows.TestEELSWorkflow method) test_elnes_vs_exelfs() (atomate.feff.workflows.tests.test_eels_workflows.TestEELSWorkflow method) test_env_chk() (atomate.utils.tests.test_utils.UtilsTests method) test_exafs_paths_fw() (atomate.feff.fireworks.tests.test_fireworks.TestFireworks method) test_feff_input_sets() (atomate.feff.workflows.tests.test_exafs_scattering_paths.TestEXAFSPaths method) test_get_mongolike() (atomate.utils.tests.test_utils.UtilsTests method) test_get_wf_from_spec_dict() (atomate.utils.tests.test_loaders.FuncTest method) test_gzip_copy() (atomate.vasp.tests.test_copy.TestCopyVaspOutputs method) test_ioset_explicit() (atomate.vasp.tests.test_write_vasp.TestWriteVasp method) test_ioset_implicit() (atomate.vasp.tests.test_write_vasp.TestWriteVasp method) test_ioset_params() (atomate.vasp.tests.test_write_vasp.TestWriteVasp method)

test_modifyincar() (atomate.vasp.tests.test_write_vasp.TestWriteVasp method) test_multi_parent() (atomate.utils.tests.test_loaders.FuncTest method) test_passcalclocs() (atomate.common.firetasks.tests.test_glue_tasks.TestPassCalcLocs method) test_paths() (atomate.feff.workflows.tests.test_exafs_scattering_paths.TestEXAFSPaths method) test_plain_copy() (atomate.vasp.tests.test_copy.TestCopyVaspOutputs method) test_plain_copy_more() (atomate.vasp.tests.test_copy.TestCopyVaspOutputs method) test_pmgobjects() (atomate.vasp.tests.test_write_vasp.TestWriteVasp method) test_relax2_copy() (atomate.vasp.tests.test_copy.TestCopyVaspOutputs method) test_remove_leaf_fws() (atomate.utils.tests.test_utils.UtilsTests method) test_remove_root_fws() (atomate.utils.tests.test_utils.UtilsTests method) test_runs_assimilate() (atomate.vasp.tests.test_drones.VaspToDbTaskDroneTest method) test_setup() (atomate.vasp.tests.test_setup.TestSetup method) test_unittestsetup() (atomate.vasp.tests.test_copy.TestCopyVaspOutputs method) test_wflow_composition() (atomate.feff.workflows.tests.test_exafs_scattering_paths.TestEXAFSPaths method) test_write_paths_task() (atomate.feff.firetasks.tests.test_tasks.TestTasks method) test_xanes_vs_exafs() (atomate.feff.workflows.tests.test_xas_workflows.TestXASWorkflow method) test_xas_wflow_abatom_by_idx() (atomate.feff.workflows.tests.test_xas_workflows.TestXASWorkflow method) test_xas_wflow_abatom_by_symbol() (atomate.feff.workflows.tests.test_xas_workflows.TestXASWorkflow method) TestCopyVaspOutputs (class in atomate.vasp.tests.test_copy) TestEELSWorkflow (class in atomate.feff.workflows.tests.test_eels_workflows) TestEXAFSPaths (class in atomate.feff.workflows.tests.test_exafs_scattering_paths) TestFireworks (class in atomate.feff.fireworks.tests.test_fireworks) TestPassCalcLocs (class in atomate.common.firetasks.tests.test_glue_tasks) TestSetup (class in atomate.vasp.tests.test_setup) TestTasks (class in atomate.feff.firetasks.tests.test_tasks) TestWriteVasp (class in atomate.vasp.tests.test_write_vasp) TestXASWorkflow (class in atomate.feff.workflows.tests.test_xas_workflows) ThermalExpansionCoeffTask (class in atomate.vasp.firetasks.parse_outputs) tid_int() (atomate.vasp.builders.tasks_materials.TasksMaterialsBuilder method) tid_str() (atomate.vasp.builders.tasks_materials.TasksMaterialsBuilder method) ToDbTask (class in atomate.common.firetasks.parse_outputs)

U

update_wf() (in module atomate.utils.utils)

UtilsTests (class in atomate.utils.tests.test_utils)

V

VaspDrone (class in atomate.vasp.drones)

VaspToDbTask (class in atomate.vasp.firetasks.parse_outputs) VaspToDbTaskDroneTest (class in atomate.vasp.tests.test_drones)

W

wf_from_input_template() (in module atomate.lammps.workflows.presets) WriteEXAFSPaths (class in atomate.feff.firetasks.write_inputs) WriteFeffFromIOSet (class in atomate.feff.firetasks.write_inputs) WritelammpsInputFromDictInput (class in atomate.lammps.firetasks.write_inputs) WriteNormalmodeDisplacedPoscar (class in atomate.vasp.firetasks.write_inputs) WriteTransmutedStructureIOSet (class in atomate.vasp.firetasks.write_inputs)

WriteVaspFromIOSet (class in atomate.vasp.firetasks.write_inputs) WriteVaspFromPMGObjects (class in atomate.vasp.firetasks.write_inputs) WriteVaspHSEBSFromPrev (class in atomate.vasp.firetasks.write_inputs) WriteVaspNSCFFromPrev (class in atomate.vasp.firetasks.write_inputs) WriteVaspSOCFromPrev (class in atomate.vasp.firetasks.write_inputs) WriteVaspStaticFromPrev (class in atomate.vasp.firetasks.write_inputs)

X

XASFW (class in atomate.feff.fireworks.core)