`aiida_vasp.workchains.v2.common.builder_updater`#

One liner input generator for aiida-vasp

Module Contents#

Classes#

`VaspPresetConfig`	Class to store the preset for VaspBuilderUpdater
`BaseBuilderUpdater`	Base class for builder updater
`VaspBuilderUpdater`
`VaspNEBUpdater`
`VaspRelaxUpdater`	An updater for VaspRelaxWorkChain
`VaspConvUpdater`	Update for VaspConvergenceWorkChain
`VaspBandUpdater`	Updater for VaspBandsWorkChain
`VaspHybridBandUpdater`	Updater for VaspHybridBandsWorkChain

Functions#

`get_library_path`	Get the path where the YAML files are stored within this package
`is_specified`	Check if there is anything specified under a PortNamespace
`update_dict_node`	Update a Dict node with the content Optionally update an item of the Dict node.
`builder_to_dict`	Convert a builder to a dictionary and unpack certain nodes.

Data#

`DEFAULT_PRESET`
`DEFAULT_INPUTSET`
`__all__`
`OPTIONS_TEMPLATES`

API#

aiida_vasp.workchains.v2.common.builder_updater.DEFAULT_PRESET = 'VaspPreset'#

aiida_vasp.workchains.v2.common.builder_updater.DEFAULT_INPUTSET = 'UCLRelaxSet'#

aiida_vasp.workchains.v2.common.builder_updater.__all__ = ('VaspBandUpdater', 'VaspBuilderUpdater', 'VaspConvUpdater', 'VaspHybridBandUpdater', 'VaspNEBUpdate...#

aiida_vasp.workchains.v2.common.builder_updater.get_library_path()[source]#: Get the path where the YAML files are stored within this package

aiida_vasp.workchains.v2.common.builder_updater.OPTIONS_TEMPLATES = None#

class aiida_vasp.workchains.v2.common.builder_updater.VaspPresetConfig[source]#

Class to store the preset for VaspBuilderUpdater

name: str = None#

inputset: str = None#

default_code: str = None#

code_specific: dict = 'field(...)'#

default_options: dict = 'field(...)'#

default_settings: dict = 'field(...)'#

default_inputset_overrides: dict = 'field(...)'#

default_relax_settings: dict = 'field(...)'#

default_band_settings: dict = 'field(...)'#

classmethod from_file(fname)[source]#: Load from file

get_code_specific_options(code: str, namespace: str) → dict[source]#: Return code specific options, if exists

class aiida_vasp.workchains.v2.common.builder_updater.BaseBuilderUpdater(preset_name: Union[None, str] = None, builder: Union[aiida.engine.processes.builder.ProcessBuilder, None] = None, verbose=False, set_name=None)[source]#

Base class for builder updater

Initialization

Instantiate a pipeline

property builder: aiida.engine.processes.builder.ProcessBuilder#: The builder to be used for launching the calculation

submit() → aiida.orm.WorkChainNode[source]#: Submit the workflow to the daemon and return the workchain node

run_get_node(verbose=True) → aiida.orm.WorkChainNode[source]#: Run the workflow with the current python process

_get_help(namespace: str, print_to_stdout=True, inout='inputs')[source]#: Return the help message for a given namespace The . syntax for the namespace is supported.

get_output_help(namespace: str, print_to_stdout=True)[source]#: Return the help message for a given namespace

get_input_help(namespace: str, print_to_stdout=True)[source]#: Return the help message for a given namespace

class aiida_vasp.workchains.v2.common.builder_updater.VaspBuilderUpdater(preset_name: Optional[str] = None, builder: Optional[aiida.engine.processes.builder.ProcessBuilder] = None, root_namespace: Optional[str] = None, code: Optional[str] = None, verbose: bool = False, set_name: Optional[str] = None)[source]#

Bases: aiida_vasp.workchains.v2.common.builder_updater.BaseBuilderUpdater

WF_ENTRYPOINT = 'vasp.v2.vasp'#

DEFAULT_INPUTSET = None#

property reference_structure: aiida.orm.StructureData#: Reference structure used for setting kpoints and other stuff

clear() → None[source]#: Clear the nodes set to the namespace

apply_preset(initial_structure, code=None, label=None, overrides=None) → aiida_vasp.workchains.v2.common.builder_updater.VaspBuilderUpdater[source]#: Apply the preset

use_inputset(structure, set_name=None, overrides=None, apply_preset=False, code=None, structure_node_name='structure') → aiida_vasp.workchains.v2.common.builder_updater.VaspBuilderUpdater[source]#

set_kspacing(kspacing: float) → aiida_vasp.workchains.v2.common.builder_updater.VaspBuilderUpdater[source]#

update_kspacing = None#

property parameters: Union[aiida.orm.Dict, None]#: Return the parameters node

property settings: Union[aiida.orm.Dict, None]#: Return the wrapped settings node

property options: Union[aiida.orm.Dict, None]#: Return the wrapped options node

set_code(code: Union[str, aiida.orm.Code, None] = None) → aiida_vasp.workchains.v2.common.builder_updater.VaspBuilderUpdater[source]#

update_code(code: Union[str, aiida.orm.Code])[source]#

set_incar(*args, **kwargs) → aiida_vasp.workchains.v2.common.builder_updater.VaspBuilderUpdater[source]#: Update incar tags

update_incar(*args, **kwargs) → aiida_vasp.workchains.v2.common.builder_updater.VaspBuilderUpdater[source]#

set_options(*args, code: Optional[str] = None, apply_preset: bool = False, **kwargs) → aiida_vasp.workchains.v2.common.builder_updater.VaspBuilderUpdater[source]#

update_options(*args, **kwargs) → aiida_vasp.workchains.v2.common.builder_updater.VaspBuilderUpdater[source]#

set_kpoints_mesh(mesh: List[int], offset: List[float]) → aiida_vasp.workchains.v2.common.builder_updater.VaspBuilderUpdater[source]#: Use mesh for kpoints

update_kpoints_mesh(mesh: List[int], offset: List[float]) → aiida_vasp.workchains.v2.common.builder_updater.VaspBuilderUpdater[source]#

set_settings(*args, code: Optional[str] = None, apply_preset: bool = False, **kwargs) → aiida_vasp.workchains.v2.common.builder_updater.VaspBuilderUpdater[source]#: Update the settings

update_settings(*args, **kwargs)[source]#

set_label(label: Optional[str] = None) → aiida_vasp.workchains.v2.common.builder_updater.VaspBuilderUpdater[source]#: Set the toplevel label, default to the label of the structure

update_label(label=None) → aiida_vasp.workchains.v2.common.builder_updater.VaspBuilderUpdater[source]#

set_resources(*args, **kwargs) → aiida_vasp.workchains.v2.common.builder_updater.VaspBuilderUpdater[source]#: Update resources

update_resources(*args, **kwargs) → aiida_vasp.workchains.v2.common.builder_updater.VaspBuilderUpdater[source]#

_set_options(option_class, option_name: str, target_namespace: Union[aiida.engine.processes.builder.ProcessBuilder, aiida.engine.processes.builder.ProcessBuilderNamespace], **kwargs)[source]#

class aiida_vasp.workchains.v2.common.builder_updater.VaspNEBUpdater(preset_name: Optional[str] = None, builder: Optional[aiida.engine.processes.builder.ProcessBuilder] = None, root_namespace: Optional[str] = None, code: Optional[str] = None, verbose: bool = False, set_name: Optional[str] = None)[source]#

Bases: aiida_vasp.workchains.v2.common.builder_updater.VaspBuilderUpdater

WF_ENTRYPOINT = 'vasp.neb'#

property reference_structure#: Return the reference structure

apply_preset(structure_init, structure_final, code=None, label=None, interpolate=True, nimages=5, **kwargs) → aiida_vasp.workchains.v2.common.builder_updater.VaspNEBUpdater[source]#

use_inputset(initial_structure: aiida.orm.StructureData, set_name=None, overrides=None, apply_preset=False, code=None) → aiida_vasp.workchains.v2.common.builder_updater.VaspNEBUpdater[source]#

set_label(label: Optional[str] = None) → aiida_vasp.workchains.v2.common.builder_updater.VaspNEBUpdater[source]#: Set the toplevel label, default to the label of the structure

set_final_structure(final_structure: aiida.orm.StructureData) → aiida_vasp.workchains.v2.common.builder_updater.VaspNEBUpdater[source]#

set_neb_images(images: Union[list, dict, aiida.common.extendeddicts.AttributeDict]) → aiida_vasp.workchains.v2.common.builder_updater.VaspNEBUpdater[source]#: Set the NEB images

set_interpolated_images(nimages: int) → aiida_vasp.workchains.v2.common.builder_updater.VaspNEBUpdater[source]#

Interpolate images and set as inputs structures

This requires the initial and final structure to be set already. This function also update the final image with PBC issue fixed.

view_images()[source]#: Visualize the images using ASE

class aiida_vasp.workchains.v2.common.builder_updater.VaspRelaxUpdater(preset_name: Optional[str] = None, builder: Optional[aiida.engine.processes.builder.ProcessBuilder] = None, override_vasp_namespace: Optional[aiida.engine.processes.builder.ProcessBuilderNamespace] = None, namespace_relax: Optional[aiida.engine.processes.builder.ProcessBuilderNamespace] = None, code: Optional[str] = None)[source]#

Bases: aiida_vasp.workchains.v2.common.builder_updater.VaspBuilderUpdater

An updater for VaspRelaxWorkChain

Initialization

Initialise the update object.

Parameters:

builder – The ProcessBuilder or ProcessBuilderNamespace to be used for setting standared VaspWorkChain inputs.
root_namespace – The namespace to be assumed to be the root, e.g. where the input structure should be specified.

WF_ENTRYPOINT = 'vasp.v2.relax'#

apply_preset(structure: aiida.orm.StructureData, code: Optional[str] = None, label: Optional[str] = None, **kwargs) → aiida_vasp.workchains.v2.common.builder_updater.VaspRelaxUpdater[source]#

set_relax_settings(**kwargs) → aiida_vasp.workchains.v2.common.builder_updater.VaspRelaxUpdater[source]#: Set/update RelaxOptions controlling the operation of the workchain

update_relax_settings = None#

clear_relax_settings() → aiida_vasp.workchains.v2.common.builder_updater.VaspRelaxUpdater[source]#: Reset any existing relax options

clear() → aiida_vasp.workchains.v2.common.builder_updater.VaspRelaxUpdater[source]#

class aiida_vasp.workchains.v2.common.builder_updater.VaspConvUpdater(preset_name: Optional[str] = None, builder: Optional[aiida.engine.processes.builder.ProcessBuilder] = None, root_namespace: Optional[str] = None, code: Optional[str] = None, verbose: bool = False, set_name: Optional[str] = None)[source]#

Bases: aiida_vasp.workchains.v2.common.builder_updater.VaspBuilderUpdater

Update for VaspConvergenceWorkChain

Initialization

Initialise the update object.

Parameters:

builder – The ProcessBuilder or ProcessBuilderNamespace to be used for setting standared VaspWorkChain inputs.
root_namespace – The namespace to be assumed to be the root, e.g. where the input structure should be specified.

WF_ENTRYPOINT = 'vasp.v2.converge'#

apply_preset(initial_structure, code=None, label=None, **kwargs) → aiida_vasp.workchains.v2.common.builder_updater.VaspBuilderUpdater[source]#

set_conv_settings(**kwargs) → aiida_vasp.workchains.v2.common.builder_updater.VaspConvUpdater[source]#: Use the supplied convergence settings

class aiida_vasp.workchains.v2.common.builder_updater.VaspBandUpdater(preset_name=None, builder=None, override_vasp_namespace=None, code=None)[source]#

Bases: aiida_vasp.workchains.v2.common.builder_updater.VaspBuilderUpdater

Updater for VaspBandsWorkChain

Initialization

Initialise the update object.

Parameters:

builder – The ProcessBuilder or ProcessBuilderNamespace to be used for setting standared VaspWorkChain inputs.
root_namespace – The namespace to be assumed to be the root, e.g. where the input structure should be specified.

WF_ENTRYPOINT = 'vasp.v2.bands'#

get_relax_updater()[source]#

Return the relax updater for this band structure calculation

The relax updater can be used to populate the .relax namespace which will trigger the relaxation of the structure.

apply_preset(structure: aiida.orm.StructureData, run_relax: bool = False, label=None, **kwargs) → aiida_vasp.workchains.v2.common.builder_updater.VaspBandUpdater[source]#

set_band_settings(**kwargs) → aiida_vasp.workchains.v2.common.builder_updater.VaspBandUpdater[source]#

class aiida_vasp.workchains.v2.common.builder_updater.VaspHybridBandUpdater(preset_name=None, builder=None, override_vasp_namespace=None, code=None)[source]#

Bases: aiida_vasp.workchains.v2.common.builder_updater.VaspBandUpdater

Updater for VaspHybridBandsWorkChain

Initialization

Initialise the update object.

Parameters:

builder – The ProcessBuilder or ProcessBuilderNamespace to be used for setting standared VaspWorkChain inputs.
root_namespace – The namespace to be assumed to be the root, e.g. where the input structure should be specified.

WF_ENTRYPOINT = 'vasp.v2.hybrid_bands'#

aiida_vasp.workchains.v2.common.builder_updater.is_specified(port_namespace: aiida.engine.processes.builder.ProcessBuilderNamespace) → bool[source]#: Check if there is anything specified under a PortNamespace

aiida_vasp.workchains.v2.common.builder_updater.update_dict_node(node: aiida.orm.Dict, content: dict, namespace: Optional[str] = None, reuse_if_possible: bool = True) → aiida.orm.Dict[source]#: Update a Dict node with the content Optionally update an item of the Dict node.

aiida_vasp.workchains.v2.common.builder_updater.builder_to_dict(builder: aiida.engine.processes.builder.ProcessBuilder, unpack: bool = True) → dict[source]#

Convert a builder to a dictionary and unpack certain nodes.

When unpacked, the resulting dictionary cannot be used for submit/run.

The primary useage of the resulting dictionary is for pretty printing.

aiida_vasp.workchains.v2.common.builder_updater#

Module Contents#

Classes#

Functions#

Data#

API#

`aiida_vasp.workchains.v2.common.builder_updater`#