`aiida_vasp.commands.utils`#

Auxsiliary functions for AiiDA VASP vasp.launch command line tools.

Module Contents#

Functions#

`load_structure`	Load a structure from various file formats.
`setup_calculation_options`	Setup computational resources from various options.
`apply_additional_updates`	Apply additional overrides to the builder updater by using the set_xxx methods.
`handle_calculation_submission`	Handle calculation submission and group assignment.

API#

aiida_vasp.commands.utils.load_structure(structure_path: str | pathlib.Path) → aiida.orm.StructureData[source]#: Load a structure from various file formats.

aiida_vasp.commands.utils.setup_calculation_options(options, resources, max_wallclock_seconds, num_machines, tot_num_mpiprocs)[source]#: Setup computational resources from various options.

aiida_vasp.commands.utils.apply_additional_updates(upd: aiida_vasp.common.builder_updater.VaspBuilderUpdater, additional_overrides: dict)[source]#: Apply additional overrides to the builder updater by using the set_xxx methods.

aiida_vasp.commands.utils.handle_calculation_submission(upd: aiida_vasp.common.builder_updater.VaspBuilderUpdater, run_directly: bool, group: str, alias: str | None = None) → aiida.orm.ProcessNode[source]#: Handle calculation submission and group assignment.