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AiiDA Usage

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Simple Tasks

Follow the official tutorial for basic operations.

VASP

Example: relaxation of Si on Fornax with MPRelaxSet.

from ase.build import bulk
from aiida_vasp.workchains.v2 import VaspRelaxUpdater, VaspBuilderUpdater
from aiida.orm import StructureData
from aiida import load_profile
 
load_profile("jerry")  # Load your profile
 
atoms = bulk('Si', 'diamond', 5.4)
structure = StructureData(ase=atoms)
updater = VaspRelaxUpdater().apply_preset(
    initial_structure=structure,
    code='vasp.6.5.0_std@fornax',
    inputset_name="MPRelaxSet"
)
updater.set_resources(num_machines=1, num_cores_per_machine=2, tot_num_mpiprocs=2)
updater.set_options(max_wallclock_seconds=3600, queue_name='genoa')
updater.builder.potential_family = 'PBE.54'
updater.set_label('Si relaxation')

Submit:

out = updater.submit()

Monitor:

verdi process list

Check completion in Python:

out.is_finished_ok

CASTEP

from aiida_castep.workflows.base import CastepBaseWorkChain
from aiida.orm import StructureData
from ase.build import bulk
 
atoms = bulk('Si', 'diamond', 5.4)
structure = StructureData(ase=atoms)
builder = CastepBaseWorkChain.get_builder()
builder.calc.structure = structure
builder.kpoints_spacing = 0.05
builder.pseudos_family = 'C19'
builder.calc.parameters = {
    'task': 'geometryoptimization',
    'snap_to_symmetry': True
}
builder.calc_options = {
    'max_wallclock_seconds': 3600,
    'queue_name': 'genoa',
    'resources': {
        'num_machines': 1,
        'num_cores_per_machine': 2,
        'tot_num_mpiprocs': 2,
    }
}
builder.metadata.label = 'Si RELAX'

Submit:

from aiida.engine import submit
out = submit(builder)

Groups

Organize calculations into groups by project:

from aiida.orm import Group
from aiida import load_profile
 
load_profile()
relax_group, is_created = Group.collection.get_or_create(label='Si relaxations')

For nested groups, use GroupPathX (aiida-grouppathx).

Backup & Maintenance

# Backup to remote directory
verdi storage backup DEST
 
# Routine maintenance
verdi storage maintain

Archive

Export groups for sharing:

verdi archive create -G GroupName ...

🤖 AI Agent Tip

AI agents excel at generating AiiDA submission scripts. Just describe your calculation:

“Submit a VASP relaxation of Na₃PS₄ on Fornax with 64 cores, 24h walltime, using PBE.54”

The agent will generate the complete Python script. See Job Management for monitoring and troubleshooting with AI help.

Resources

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