AiiDA Integration

matchest provides AiiDA workflows and utilities for automated computational materials science calculations.

Note

AiiDA features require installation with the [aiida] extra:

pip install matchest[aiida]

Overview

The AiiDA integration includes:

Workflows (matchest.aiida_utils.workflows):

• VaspElasticWorkChain - Elastic tensor calculations

• Simple vacancy formation - Vacancy formation energy calculations

Workgraphs (matchest.aiida_utils.workgraphs):

• Phono3py - Phonon and thermal transport calculations

Utilities (matchest.aiida_utils):

• Structure transformation and manipulation

• Pymatgen-AiiDA integration

• VASP-specific utilities

• MACE ML potential integration

• Battery materials tools

Contents

• AiiDA Workflows
  • VaspElasticWorkChain
  • Simple Vacancy Formation Workflow
• AiiDA WorkGraphs
  • Phono3py Workgraph
  • WorkGraph Benefits
• AiiDA Utilities
  • Structure Transformation (transformation.py)
  • Pymatgen Integration (pmg.py)
  • VASP Utilities (vasp.py)
  • Atomic Simulation Environment Utilities (aseutils.py)
  • Battery Tools (battery.py)
  • Common Patterns

Quick Example

from aiida import load_profile, orm
from aiida.engine import submit
from matchest.aiida_utils.workflows.elastic import VaspElasticWorkChain

# Load AiiDA profile
load_profile()

# Setup workflow
builder = VaspElasticWorkChain.get_builder()
builder.relax.structure = structure_node
builder.relax.vasp.code = vasp_code
builder.relax.vasp.parameters = parameters_dict
# ... configure remaining inputs

# Submit
node = submit(builder)
print(f"Submitted elastic workflow: {node.pk}")

Entry Points

The package registers AiiDA workflow entry points:

• matchest.vasp.elastic - VaspElasticWorkChain

Access via:

from aiida.plugins import WorkflowFactory

ElasticWorkChain = WorkflowFactory('matchest.vasp.elastic')

Dependencies

AiiDA features require:

• aiida-core>=2.0,<3

• aiida-vasp

• aiida-workgraph

• numpy

These are automatically installed with pip install matchest[aiida].