aiida-analyser

AiiDA plugin package with workflows for superconductivity research based on the Quantum ESPRESSO software suite and the Electron-Phonon Wannier (EPW) code.

Project layout

• aiida_analyser/core/: shared analyser abstractions, constants, group helpers, logging, and work-chain utilities.
• aiida_analyser/quantumespresso/, epw/, wannier/, thermo_pw/, dislocation/, and hubbard/: workflow-specific analysers.
• aiida_analyser/data/, materials/, and visualization/: data loading, structure creation, and plotting helpers.

Installation

Install the base package if you only need the common analyser utilities:

pip install -e .

Install the feature-specific extras when needed:

pip install -e .[dislocation]
pip install -e .[epw]
pip install -e .[thermo]
pip install -e .[structure]

Install everything with:

pip install -e .[all]

Reading an archive

Use archive_context to query an .aiida archive with AiiDA's read-only SQLite backend. The context restores the profile that was active before the archive was opened.

from aiida import orm
from aiida_analyser import archive_context

with archive_context('/path/to/calculation.aiida'):
    groups = orm.QueryBuilder().append(orm.Group).all(flat=True)

Inside the context, inspect archive contents with:

from aiida_analyser import count_groups, get_and_count_types

count_groups()
get_and_count_types()