aiida_vasp.commands.launch

Provides aiida-vasp related tools as standalone commands.

Module Contents

Functions

launch_workchain	Launch a VASP workchain with the specified protocol and input set.
list_presets	List available presets for VASP calculations.
list_protocols	List all available protocols for VASP workchains.
status	Check the status of a VaspCalculation or VasoWorkChain.
_builder_to_dict	Recursively convert a ProcessBuilderNamespace or AiiDA node to a plain dict for pretty-printing.
pretty_print_builder	Pretty print the builder object.
load_inputs_from_vasp_folder	Load structure and parameters from an existing VASP calculation folder.

API

aiida_vasp.commands.launch.launch_workchain(preset, protocol, code, max_wallclock_seconds, num_machines, resources, options, tot_num_mpiprocs, overrides, structure, from_vasp_folder, incar_overrides, group, label, description, dryrun, run_directly, workchain_type, relax_settings, band_settings, converge_settings, updates, match_existing, yes, alias)

Launch a VASP workchain with the specified protocol and input set.

aiida_vasp.commands.launch.list_presets(preset, show_content)

List available presets for VASP calculations.

aiida_vasp.commands.launch.list_protocols(workflow_tag, show_content)

List all available protocols for VASP workchains.

aiida_vasp.commands.launch.status(process_pk)

Check the status of a VaspCalculation or VasoWorkChain.

aiida_vasp.commands.launch._builder_to_dict(obj)

Recursively convert a ProcessBuilderNamespace or AiiDA node to a plain dict for pretty-printing.

aiida_vasp.commands.launch.pretty_print_builder(builder) → str

Pretty print the builder object.

Args:

builder: The builder object to print.

aiida_vasp.commands.launch.load_inputs_from_vasp_folder(folder_path)

Load structure and parameters from an existing VASP calculation folder.

Parameters:

folder_path – Path to the VASP calculation folder

Returns:

Tuple of (structure_node, overrides_dict)