aiida_vasp.commands.launch

Provides aiida-vasp related tools as standalone commands.

Module Contents

Classes

PrettyEncoder

JSON encoder for returning a pretty representation of an AiiDA ProcessBuilder.

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.
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.pretty_print_builder(builder) → None

Pretty print the builder object.

Args:

builder: The builder object to print. indent: Indentation level for pretty printing. stream: Output stream to write the pretty printed output.

class aiida_vasp.commands.launch.PrettyEncoder(*, skipkeys=False, ensure_ascii=True, check_circular=True, allow_nan=True, sort_keys=False, indent=None, separators=None, default=None)

Bases: json.JSONEncoder

JSON encoder for returning a pretty representation of an AiiDA ProcessBuilder.

Initialization

Constructor for JSONEncoder, with sensible defaults.

If skipkeys is false, then it is a TypeError to attempt encoding of keys that are not str, int, float or None. If skipkeys is True, such items are simply skipped.

If ensure_ascii is true, the output is guaranteed to be str objects with all incoming non-ASCII characters escaped. If ensure_ascii is false, the output can contain non-ASCII characters.

If check_circular is true, then lists, dicts, and custom encoded objects will be checked for circular references during encoding to prevent an infinite recursion (which would cause an RecursionError). Otherwise, no such check takes place.

If allow_nan is true, then NaN, Infinity, and -Infinity will be encoded as such. This behavior is not JSON specification compliant, but is consistent with most JavaScript based encoders and decoders. Otherwise, it will be a ValueError to encode such floats.

If sort_keys is true, then the output of dictionaries will be sorted by key; this is useful for regression tests to ensure that JSON serializations can be compared on a day-to-day basis.

If indent is a non-negative integer, then JSON array elements and object members will be pretty-printed with that indent level. An indent level of 0 will only insert newlines. None is the most compact representation.

If specified, separators should be an (item_separator, key_separator) tuple. The default is (’, ‘, ‘: ‘) if indent is None and (‘,’, ‘: ‘) otherwise. To get the most compact JSON representation, you should specify (‘,’, ‘:’) to eliminate whitespace.

If specified, default is a function that gets called for objects that can’t otherwise be serialized. It should return a JSON encodable version of the object or raise a TypeError.

default(o)

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)