abiflows.fireworks.workflows package

Subpackages

Submodules

abiflows.fireworks.workflows.abinit_workflows module

Generators of Firework workflows

class abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow(fireworks, links_dict=None, name=None, metadata=None, created_on=None, updated_on=None, fw_states=None)

Bases: fireworks.core.firework.Workflow

Abstract class of the workflow generators. Subclasses should define a “wf” attribute at the end of the init, containing an instance of a fireworks Workflow. Normally subclasses should alse define attributes containing the different Fireworks that have been generated.

add_to_db(lpad=None)

Add the workflows to the fireworks DB.

Parameters

lpad – A LaunchPad. If None the LaunchPad will be generated with auto_load.

Returns

mapping between old and new Firework ids

Return type

dict

append_fw(fw, short_single_spec=False)

Append a Firework at the end of the workflow.

Parameters

• fw – A Firework object

• short_single_spec – if True the _queueadapter parameters will be set to a single core for a short time.

static set_short_single_core_to_spec(spec=None, master_mem_overhead=0)

Sets the _queueadapter parameter in the spec for a single process job with a short run time.

Parameters

• spec – A spec. If None a new dictionary will be created.

• master_mem_overhead –

Returns

The spec with the _queueadapter parameters set.

add_mongoengine_db_insertion(db_data)

Adds a Firework containing a task for the insertion of the results in the database, based on mongoengine.

Parameters

db_data – A DatabaseData with the connection information to the database.

add_final_cleanup(out_exts=None, additional_spec=None)

Adds a Firework with a FinalCleanUpTask. _queueadapter parameter in the spec are set for a single process job with a short run time

Parameters

• out_exts – list of extensions that should be cleaned

• additional_spec – dict with additional keys to be added to the spec

add_db_insert_and_cleanup(mongo_database, out_exts=None, insertion_data=None, criteria=None)

Appends a Firework with a DatabaseInsertTask and a FinalCleanUpTask. N.B. this does not add a MongoEngineDBInsertionTask.

Parameters

• mongo_database – a MongoDatabase object describing the connection to the database.

• out_exts – list of extensions that should be cleaned.

• insertion_data – dictionary describing the functions that should be called to insert the data.

• criteria – identifies the entry that should be updated. If None a new entry will be created.

add_cut3d_den_to_cube_task(den_task_type_source=None)

Appends a FW with a task to convert a DEN file to cube format using cut3d.

Parameters

den_task_type_source – Option to be i.

add_bader_task(den_task_type_source=None)

Appends a FW with a task to calculate the bader charges.

Parameters

den_task_type_source – The task type from which the DEN file should be taken. If None the default is ‘scf’.

classmethod get_bader_charges(wf)

add_metadata(structure=None, additional_metadata=None)

get_reduced_formula(input)

Gets the reduced formula of the structure used in the workflow.

Parameters

input – An abipy.abio.inputs.AbinitInput object or a abipy.core.structure.Structure

add_spec_to_all_fws(spec)

Updates the spec of all the Fireworks with the input dictionary

set_preserve_fworker()

Sets the _preserve_fworker key in the spec of all the Fireworks

fix_fworker(name=None)

Sets the _fworker key to the name specified and adds _preserve_fworker to the spec of all the fws. If name is None the name is taken from the FWorker loaded with FWorker.auto_load (the default being the file ~/.fireworks/my_fworker.yaml)

class abiflows.fireworks.workflows.abinit_workflows.InputFWWorkflow(abiinput, task_type=<class 'abiflows.fireworks.tasks.abinit_tasks.AbiFireTask'>, autoparal=False, spec=None, initialization_info=None)

Bases: abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow

Generator of a fireworks workflow with a single abinit task based on a generic abipy.abio.inputs.AbinitInput.

class abiflows.fireworks.workflows.abinit_workflows.ScfFWWorkflow(abiinput, autoparal=False, spec=None, initialization_info=None)

Bases: abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow

Generator of a fireworks workflow with a single abinit task performing a SCF calculation

classmethod from_factory(structure, pseudos, kppa=None, ecut=None, pawecutdg=None, nband=None, accuracy='normal', spin_mode='polarized', smearing='fermi_dirac:0.1 eV', charge=0.0, scf_algorithm=None, shift_mode='Monkhorst-Pack', extra_abivars=None, decorators=None, autoparal=False, spec=None, initialization_info=None)

Creates an instance of ScfFWWorkflow using the scf_input factory function. See the description of the factory for the definition of the arguments.

class abiflows.fireworks.workflows.abinit_workflows.ScfFWWorkflowSRC(abiinput, spec=None, initialization_info=None, pass_input=False)

Bases: abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow

workflow_class = 'ScfFWWorkflowSRC'

workflow_module = 'abiflows.fireworks.workflows.abinit_workflows'

classmethod from_factory(structure, pseudos, kppa=None, ecut=None, pawecutdg=None, nband=None, accuracy='normal', spin_mode='polarized', smearing='fermi_dirac:0.1 eV', charge=0.0, scf_algorithm=None, shift_mode='Monkhorst-Pack', extra_abivars=None, decorators=None, autoparal=False, spec=None, initialization_info=None, pass_input=False)

class abiflows.fireworks.workflows.abinit_workflows.RelaxFWWorkflow(ion_input, ioncell_input, autoparal=False, spec=None, initialization_info=None, target_dilatmx=None, skip_ion=False)

Bases: abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow

Generator of a firework workflow performing a relax of structure (atomic positions, cell shape and size). Can converge the dilatmx during the cell relaxtion up to a custom value.

workflow_class = 'RelaxFWWorkflow'

workflow_module = 'abiflows.fireworks.workflows.abinit_workflows'

classmethod get_final_structure_and_history(wf)

classmethod get_runtime_secs(wf)

classmethod get_mongoengine_results(wf)

Generates the RelaxResult mongoengine document containing the results of the calculation. The workflow should have been generated from this class and requires an open connection to the fireworks database and access to the file system containing the calculations.

Parameters

wf – the fireworks Workflow instance of the workflow.

Returns

A RelaxResult document.

classmethod from_factory(structure, pseudos, kppa=None, nband=None, ecut=None, pawecutdg=None, accuracy='normal', spin_mode='polarized', smearing='fermi_dirac:0.1 eV', charge=0.0, scf_algorithm=None, extra_abivars=None, decorators=None, autoparal=False, spec=None, initialization_info=None, target_dilatmx=None, skip_ion=False, shift_mode='Monkhorst-Pack')

Creates an instance of RelaxFWWorkflow using the ion_ioncell_relax_input factory function. See the description of the factory for the definition of the arguments.

class abiflows.fireworks.workflows.abinit_workflows.RelaxFWWorkflowSRC(ion_input, ioncell_input, spec=None, initialization_info=None, additional_controllers=None)

Bases: abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow

workflow_class = 'RelaxFWWorkflowSRC'

workflow_module = 'abiflows.fireworks.workflows.abinit_workflows'

classmethod get_final_structure(wf)

classmethod get_final_structure_and_history(wf)

classmethod get_computed_entry(wf)

class abiflows.fireworks.workflows.abinit_workflows.NscfFWWorkflow(scf_input, nscf_input, autoparal=False, spec=None, initialization_info=None)

Bases: abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow

Generator of a fireworks workflow with a SCF followed by a NSCF calculation. For the calculation of band structure or DOS.

workflow_class = 'NscfFWWorkflow'

workflow_module = 'abiflows.fireworks.workflows.abinit_workflows'

class abiflows.fireworks.workflows.abinit_workflows.NscfFWWorkflowSRC(scf_input, nscf_input, spec=None, initialization_info=None)

Bases: abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow

workflow_class = 'NscfFWWorkflowSRC'

workflow_module = 'abiflows.fireworks.workflows.abinit_workflows'

classmethod from_factory(structure, pseudos, kppa=None, ecut=None, pawecutdg=None, nband=None, accuracy='normal', spin_mode='polarized', smearing='fermi_dirac:0.1 eV', charge=0.0, scf_algorithm=None, shift_mode='Monkhorst-Pack', extra_abivars=None, decorators=None, autoparal=False, spec=None, initialization_info=None)

class abiflows.fireworks.workflows.abinit_workflows.HybridOneShotFWWorkflow(scf_inp, hybrid_input, autoparal=False, spec=None, initialization_info=None)

Bases: abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow

Generator of a fireworks workflow that performs a SCF calculation with hybrid functional based on GW.

classmethod from_factory(structure, pseudos, kppa=None, ecut=None, pawecutdg=None, nband=None, accuracy='normal', spin_mode='polarized', smearing='fermi_dirac:0.1 eV', charge=0.0, scf_algorithm=None, shift_mode='Monkhorst-Pack', hybrid_functional='hse06', ecutsigx=None, gw_qprange=1, extra_abivars=None, decorators=None, autoparal=False, spec=None, initialization_info=None)

Creates an instance of HybridOneShotFWWorkflow using the scf_input and hybrid_oneshot_input factory functions. See the description of the factories for the definition of the arguments.

class abiflows.fireworks.workflows.abinit_workflows.PhononFWWorkflow(scf_inp, phonon_factory, autoparal=False, spec=None, initialization_info=None)

Bases: abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow

Generator of a fireworks workflow for the calculation of phonon properties with DFPT. Parallelization over all the perturbations. The phononic perturbations will be generated at runtime based on the last input used in the SCF calculation. Warning: for calculations requiring a large number of perturbations (>1000 perturbations) the generation step will fail due to limitations in the size of documents in mongodb database. Use PhononFullFWWorkflow if this may be an issue.

workflow_class = 'PhononFWWorkflow'

workflow_module = 'abiflows.fireworks.workflows.abinit_workflows'

classmethod from_factory(structure, pseudos, kppa=None, ecut=None, pawecutdg=None, nband=None, accuracy='normal', spin_mode='polarized', smearing='fermi_dirac:0.1 eV', charge=0.0, scf_algorithm=None, shift_mode='Symmetric', ph_ngqpt=None, qpoints=None, qppa=None, with_ddk=True, with_dde=True, with_bec=False, scf_tol=None, ph_tol=None, ddk_tol=None, dde_tol=None, wfq_tol=None, qpoints_to_skip=None, extra_abivars=None, decorators=None, autoparal=False, spec=None, initialization_info=None, manager=None)

Creates an instance of PhononFWWorkflow using the scf_for_phonons and phonons_from_gsinput factory functions. See the description of the factories for the definition of the arguments. The manager can be a TaskManager or a FWTaskManager.

classmethod from_gs_input(gs_input, structure=None, ph_ngqpt=None, qpoints=None, qppa=None, with_ddk=True, with_dde=True, with_bec=False, scf_tol=None, ph_tol=None, ddk_tol=None, dde_tol=None, wfq_tol=None, qpoints_to_skip=None, extra_abivars=None, decorators=None, autoparal=False, spec=None, initialization_info=None, manager=None)

Creates an instance of PhononFWWorkflow using a custom abipy.abio.inputs.AbinitInput for a ground state calculation and the phonons_from_gsinput factory function. Tolerances for the scf will be set accordingly to scf_tol (with default 1e-22) and keys relative to relaxation and parallelization will be removed from gs_input. See the description of the phonons_from_gsinput factory for the definition of the arguments. The manager can be a TaskManager or a FWTaskManager.

add_anaddb_ph_bs_fw(structure, ph_ngqpt, ndivsm=20, nqsmall=15)

Appends a Firework with a task for the calculation of phonon band structure and dos with anaddb.

Parameters

• structure – the input structure

• ngqpt – Monkhorst-Pack divisions for the phonon Q-mesh (coarse one)

• nqsmall – Used to generate the (dense) mesh for the DOS. It defines the number of q-points used to sample the smallest lattice vector.

• ndivsm – Used to generate a normalized path for the phonon bands. If gives the number of divisions for the smallest segment of the path.

classmethod get_mongoengine_results(wf)

Generates the PhononResult mongoengine document containing the results of the calculation. The workflow should have been generated from this class and requires an open connection to the fireworks database and access to the file system containing the calculations.

Parameters

wf – the fireworks Workflow instance of the workflow.

Returns

A PhononResult document.

class abiflows.fireworks.workflows.abinit_workflows.PhononFullFWWorkflow(scf_inp, phonon_factory, autoparal=False, spec=None, initialization_info=None)

Bases: abiflows.fireworks.workflows.abinit_workflows.PhononFWWorkflow

Generator of a fireworks workflow for the calculation of phonon properties with DFPT. Parallelization over all the perturbations. Subclass of PhononFWWorkflow but the Fireworks with phonon perturbations will be generated immediately.

workflow_class = 'PhononFullFWWorkflow'

workflow_module = 'abiflows.fireworks.workflows.abinit_workflows'

get_fws(multi_inp, task_class, deps, spec, nscf_fws=None)

Prepares the fireworks for a specific type of calculation

Parameters

• multi_inp – abipy.abio.inputs.MultiDataset with the inputs that should be run

• task_class – class of the tasks that should be generated

• deps – dict with the dependencies already set for this type of task

• spec – spec for the new Fireworks that will be created

• nscf_fws – list of NSCF fws for the calculation of WFQ files, in case they are present. Will be linked if needed.

Returns

tuple containing:

• fws (list): The list of new Fireworks.

• fw_deps (dict): The dependencies related to these fireworks.

  Should be used when generating the workflow.

Return type

(tuple)

get_autoparal_fw(inp, task_type, deps, spec, nscf_fws=None)

Prepares a single Firework conatining an AutoparalTask to perform the autoparal for each group of calculations.

Parameters

• inp – one of the inputs for which the autoparal should be run

• task_type – task_type of the class for the current type of calculation

• deps – dict with the dependencies already set for this type of task

• spec – spec for the new Fireworks that will be created

• nscf_fws – list of NSCF fws for the calculation of WFQ files, in case they are present. Will be linked if needed.

Returns

tuple containing:

• fws (list): The new Firework.

• fw_deps (dict): The dependencies between related to this firework.

  Should be used when generating the workflow.

Return type

(tuple)

class abiflows.fireworks.workflows.abinit_workflows.DteFWWorkflow(scf_inp, ddk_inp, dde_inp, dte_inp, ph_inp=None, autoparal=False, spec=None, initialization_info=None)

Bases: abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow

Generator of a fireworks workflow for the calculation of third derivatives with respect to electric field and atomic position to calculate non-linear optical susceptibilities of a material using DFPT. Parallelization over all the perturbations. The phonon perturbations are optional.

workflow_class = 'DteFWWorkflow'

workflow_module = 'abiflows.fireworks.workflows.abinit_workflows'

get_fws(multi_inp, task_class, deps, spec)

Prepares the fireworks for a specific type of calculation

Parameters

• multi_inp – abipy.abio.inputs.MultiDataset with the inputs that should be run

• task_class – class of the tasks that should be generated

• deps – dict with the dependencies already set for this type of task

• spec – spec for the new Fireworks that will be created

Returns

The list of new Fireworks.

get_autoparal_fw(inp, task_type, deps, spec, formula=None)

Prepares a single Firework conatining an AutoparalTask to perform the autoparal for each group of calculations.

Parameters

• inp – one of the inputs for which the autoparal should be run

• task_type – task_type of the class for the current type of calculation

• deps – dict with the dependencies already set for this type of task

• spec – spec for the new Fireworks that will be created

Returns

The Firework with the autoparal.

classmethod from_factory(structure, pseudos, kppa=None, ecut=None, pawecutdg=None, nband=None, accuracy='normal', spin_mode='polarized', smearing='fermi_dirac:0.1 eV', charge=0.0, scf_algorithm=None, shift_mode='Symmetric', scf_tol=None, ph_tol=None, ddk_tol=None, dde_tol=None, use_phonons=False, extra_abivars=None, decorators=None, autoparal=False, spec=None, initialization_info=None, skip_dte_permutations=False, manager=None)

Creates an instance of DteFWWorkflow using the scf_for_phonons and dte_from_gsinput factory functions. See the description of the factories for the definition of the arguments. The manager can be a TaskManager or a FWTaskManager.

classmethod from_gs_input(gs_input, structure=None, scf_tol=None, ph_tol=None, ddk_tol=None, dde_tol=None, use_phonons=False, extra_abivars=None, decorators=None, autoparal=False, spec=None, initialization_info=None, skip_dte_permutations=False, manager=None)

Creates an instance of DteFWWorkflow using a custom AbinitInput for a ground state calculation and the dte_from_gsinput factory function. Tolerances for the scf will be set accordingly to scf_tol (with default 1e-22) and keys relative to relaxation and parallelization will be removed from gs_input. See the description of the dte_from_gsinput factory for the definition of the arguments. The manager can be a TaskManager or a FWTaskManager.

add_anaddb_dte_fw(structure, dieflag=1, nlflag=1, ramansr=1, alphon=1, prtmbm=1)

Appends a Firework with a task for the calculation of the third derivatives with anaddb.

Parameters

• structure – the input structure.

• dieflag – see anaddb documentation.

• nlflag – see anaddb documentation.

• ramansr – see anaddb documentation.

• alphon – see anaddb documentation.

• prtmbm – see anaddb documentation.

Returns:

classmethod get_mongoengine_results(wf)

Generates the DteResult mongoengine document containing the results of the calculation. The workflow should have been generated from this class and requires an open connection to the fireworks database and access to the file system containing the calculations.

Parameters

wf – the fireworks Workflow instance of the workflow.

Returns

A DteResult document.

class abiflows.fireworks.workflows.abinit_workflows.PiezoElasticFWWorkflow(scf_inp, ddk_inp, rf_inp, autoparal=False, spec=None, initialization_info=None)

Bases: abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow

workflow_class = 'PiezoElasticFWWorkflow'

workflow_module = 'abiflows.fireworks.workflows.abinit_workflows'

add_anaddb_task(structure)

add_mrgddb_task(structure)

classmethod get_elastic_tensor_and_history(wf)

classmethod get_all_elastic_tensors(wf)

classmethod from_factory()

class abiflows.fireworks.workflows.abinit_workflows.PiezoElasticFWWorkflowSRC(scf_inp_ibz, ddk_inp, rf_inp, spec=None, initialization_info=None, ddk_split=False, rf_split=False, additional_controllers=None, additional_input_vars=None, allow_parallel_perturbations=True, do_ddk=True, do_phonons=True)

Bases: abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow

workflow_class = 'PiezoElasticFWWorkflowSRC'

workflow_module = 'abiflows.fireworks.workflows.abinit_workflows'

add_anaddb_task(structure)

classmethod get_all_elastic_tensors(wf)

classmethod from_factory()

class abiflows.fireworks.workflows.abinit_workflows.DfptFWWorkflow(scf_inp, ph_inp=None, nscf_inp=None, ddk_inp=None, dde_inp=None, strain_inp=None, dte_inp=None, autoparal=False, spec=None, initialization_info=None)

Bases: abiflows.fireworks.workflows.abinit_workflows.AbstractFWWorkflow

Generator of a fireworks workflow for the calculation of various properties with DFPT. Parallelization over all the perturbations. N.B. Currently (version 8.8.3) anaddb does not support a DDB containing both 2nd order derivatives with qpoints different from gamma AND 3rd order derivatives. The calculations could be run, but the global DDB will not be directly usable as is in anaddb.

workflow_class = 'DfptFWWorkflow'

workflow_module = 'abiflows.fireworks.workflows.abinit_workflows'

get_fws(multi_inp, task_class, deps, spec, nscf_fws=None)

Prepares the fireworks for a specific type of calculation

Parameters

• multi_inp – abipy.abio.inputs.MultiDataset with the inputs that should be run

• task_class – class of the tasks that should be generated

• deps – dict with the dependencies already set for this type of task

• spec – spec for the new Fireworks that will be created

• nscf_fws – list of NSCF fws for the calculation of WFQ files, in case they are present. Will be linked if needed.

Returns

tuple containing:

• fws (list): The list of new Fireworks.

• fw_deps (dict): The dependencies related to these fireworks.

  Should be used when generating the workflow.

Return type

(tuple)

get_autoparal_fw(inp, task_type, deps, spec, nscf_fws=None, formula=None)

Prepares a single Firework containing an AutoparalTask to perform the autoparal for each group of calculations.

Parameters

• inp – one of the inputs for which the autoparal should be run

• task_type – task_type of the class for the current type of calculation

• deps – dict with the dependencies already set for this type of task

• spec – spec for the new Fireworks that will be created

• nscf_fws – list of NSCF fws for the calculation of WFQ files, in case they are present. Will be linked if needed.

Returns

tuple containing:

• fws (list): The new Firework.

• fw_deps (dict): The dependencies between related to this firework.

  Should be used when generating the workflow.

Return type

(tuple)

classmethod from_factory(structure, pseudos, kppa=None, ecut=None, pawecutdg=None, nband=None, accuracy='normal', spin_mode='polarized', smearing='fermi_dirac:0.1 eV', charge=0.0, scf_algorithm=None, shift_mode='Symmetric', ph_ngqpt=None, qpoints=None, qppa=None, do_ddk=True, do_dde=True, do_strain=True, do_dte=False, scf_tol=None, ph_tol=None, ddk_tol=None, dde_tol=None, wfq_tol=None, strain_tol=None, skip_dte_permutations=False, extra_abivars=None, decorators=None, autoparal=False, spec=None, initialization_info=None, manager=None)

Creates an instance of DfptFWWorkflow using the scf_for_phonons and dfpt_from_gsinput factory functions. See the description of the factories for the definition of the arguments. The manager can be a TaskManager or a FWTaskManager.

classmethod from_gs_input(gs_input, structure=None, ph_ngqpt=None, qpoints=None, qppa=None, do_ddk=True, do_dde=True, do_strain=True, do_dte=False, scf_tol=None, ph_tol=None, ddk_tol=None, dde_tol=None, wfq_tol=None, strain_tol=None, skip_dte_permutations=False, extra_abivars=None, decorators=None, autoparal=False, spec=None, initialization_info=None, manager=None)

Creates an instance of DfptFWWorkflow using a custom abipy.abio.inputs.AbinitInput for a ground state calculation and the dfpt_from_gsinput factory function. Tolerances for the scf will be set accordingly to scf_tol (with default 1e-22) and keys relative to relaxation and parallelization will be removed from gs_input. See the description of the dfpt_from_gsinput factory for the definition of the arguments. The manager can be a TaskManager or a FWTaskManager.

classmethod get_mongoengine_results(wf)

Generates the PhononResult mongoengine document containing the results of the calculation. The workflow should have been generated from this class and requires an open connection to the fireworks database and access to the file system containing the calculations.

Parameters

wf – the fireworks Workflow instance of the workflow.

Returns

A PhononResult document.

add_anaddb_dfpt_fw(structure, ph_ngqpt=None, ndivsm=20, nqsmall=15, qppa=None, line_density=None)

Appends a Firework with a task for the calculation of various properties with anaddb.

Notice that in the current abinit version, the presence of the third order derivatives is incompatible with the presence q-points different from gamma in the DDB and first order derivative. Anaddb calculation can either fail or produce meaningless results.

Parameters

• structure – the input structure

• ngqpt – Monkhorst-Pack divisions for the phonon Q-mesh (coarse one)

• nqsmall – Used to generate the (dense) mesh for the DOS. It defines the number of q-points used to sample the smallest lattice vector.

• ndivsm – Used to generate a normalized path for the phonon bands. If gives the number of divisions for the smallest segment of the path.

abiflows.fireworks.workflows.vasp_workflows module

Firework workflows

class abiflows.fireworks.workflows.vasp_workflows.AbstractFWWorkflow(fireworks, links_dict=None, name=None, metadata=None, created_on=None, updated_on=None, fw_states=None)

Bases: fireworks.core.firework.Workflow

Abstract Workflow class.

add_to_db(lpad=None)

append_fw(fw, short_single_spec=False)

static set_short_single_core_to_spec(spec={}, master_mem_overhead=0)

add_db_insert(mongo_database, insertion_data=None, criteria=None)

add_metadata(structure=None, additional_metadata={})

add_spec_to_all_fws(spec)

set_preserve_fworker()

class abiflows.fireworks.workflows.vasp_workflows.MPRelaxFWWorkflowSRC(vasp_input_set, spec)

Bases: abiflows.fireworks.workflows.vasp_workflows.AbstractFWWorkflow

workflow_class = 'MPRelaxFWWorkflowSRC'

workflow_module = 'abiflows.fireworks.workflows.vasp_workflows'

classmethod from_structure(structure, spec, user_incar_settings=None)

classmethod get_final_structure(wf)

class abiflows.fireworks.workflows.vasp_workflows.MPNEBRelaxFWWorkflowSRC(neb_vasp_input_set, spec, neb_terminals, relax_terminals=True, n_insert=1, n_nebs=3, relax_vasp_input_set=None, initial_neb_structures=None, climbing_image=True)

Bases: abiflows.fireworks.workflows.vasp_workflows.AbstractFWWorkflow

workflow_class = 'MPNEBRelaxFWWorkflowSRC'

workflow_module = 'abiflows.fireworks.workflows.vasp_workflows'

classmethod from_terminals(neb_terminals, spec, relax_terminals=True, n_insert=1, n_nebs=3, neb_vasp_input_set=<class 'abiflows.fireworks.tasks.vasp_sets.MPNEBSet'>, relax_vasp_input_set=<class 'pymatgen.io.vasp.sets.MPRelaxSet'>)

classmethod get_nebs_analysis(wf)

Module contents