API reference

Property recipes

asr.asr

Main module.

asr.bader

Bader charge analysis.

asr.bandstructure

Electronic band structures.

asr.berry

Topological analysis of electronic structure.

asr.borncharges

Effective Born charges.

asr.bse

Bethe Salpeter absorption spectrum.

asr.chc

asr.convex_hull

Convex hull stability analysis.

asr.deformationpotentials

Deformation potentials.

asr.dimensionality

asr.dos

Density of states.

asr.emasses

Effective masses.

asr.exchange

asr.fere

Fitted elemental reference energies.

asr.fermisurface

Fermi surfaces.

asr.formalpolarization

Formal polarization phase.

asr.gs

Electronic ground state properties.

asr.gw

DFT GW.

asr.hse

HSE band structure.

asr.infraredpolarizability

Infrared polarizability.

asr.magnetic_anisotropy

Magnetic anisotropy.

asr.magstate

Module for determining magnetic state.

asr.pdos

Projected density of states.

asr.phonons

Phonon band structure and dynamical stability.

asr.phonopy

Phonopy phonon band structure.

asr.piezoelectrictensor

Piezoelectric tensor.

asr.plasmafrequency

Plasma frequency.

asr.polarizability

Optical polarizability.

asr.projected_bandstructure

Orbital projected band structure.

asr.push

Push along phonon modes.

asr.raman

Raman spectrum.

asr.relax

Relax atomic structures.

asr.setinfo

Manually set key-value-pairs for material.

asr.shg

asr.shift

asr.stiffness

Stiffness tensor.

asr.structureinfo

Structural information.

Setup recipes

asr.setup.decorate

Generate chemically similar atomic structures.

asr.setup.defects

Generate defective atomic structures.

asr.setup.displacements

Module for generating atomic structures with displaced atoms.

asr.setup.magnetize

Generate magnetic atomic structures.

asr.setup.materials

Generate database with test systems.

asr.setup.reduce

asr.setup.strains

Generate strained atomic structures.

asr.setup.symmetrize

Generate symmetrized atomic structure.

Database sub-package

asr.database.app

Database web application.

asr.database.browser

asr.database.check

Run integrity checks of database.

asr.database.clonetree

Clone folder tree.

asr.database.crosslinks

asr.database.duplicates

asr.database.fromtree

Convert a folder tree to an ASE database.

asr.database.key_descriptions

asr.database.material_fingerprint

Unique hash of atomic structure.

asr.database.merge

Merge ASE databases.

asr.database.rmsd

asr.database.totree

Convert database to folder tree.

asr.database.treelinks

asr.database.webpanel

Core sub-package

asr.core.cache

Implement cache functionality.

asr.core.cli

ASR command line interface.

asr.core.codes

asr.core.command([module, version, …])

Make instruction object.

asr.core.comparators

A simple attribute-based namespace.

asr.core.config

asr.core.decorators

asr.core.dependencies

Module for registering dependencies between recipes.

asr.core.filetype

asr.core.fix_old_files

asr.core.history

Module that exists primarily to satisfy mypy.

asr.core.lock

Lock file implementation.

asr.core.material

Defines material class.

asr.core.metadata

asr.core.migrate

Implements record migration functionality.

asr.core.migrations

asr.core.parallel

asr.core.parameters

Implement parameter handling.

asr.core.record

Implement RunSpec and Record.

asr.core.resources

asr.core.resultfile

Functionality for converting old resultfiles to records.

asr.core.results

Implements ASRResult object and related quantities.

asr.core.root

asr.core.runner

Implement side effect handling.

asr.core.selector

asr.core.serialize

asr.core.shortcuts

asr.core.specification

asr.core.types

Implement custom types for ASR.

asr.core.utils

Implements useful utility functions needed for several asr features.

Test sub-package

asr.test.acceptance.test_bandstructure

asr.test.acceptance.test_borncharges

asr.test.acceptance.test_piezoelectrictensor

asr.test.acceptance.test_relax

asr.test.conftest

Pytest conftest file.

asr.test.fixtures

Module containing the implementations of all ASR pytest fixtures.

asr.test.materials

Module containing a set of test materials.

asr.test.mocks.gpaw.berryphase

asr.test.mocks.gpaw.calculator

asr.test.mocks.gpaw.hybrids.eigenvalues

asr.test.mocks.gpaw.kpt_descriptor

asr.test.mocks.gpaw.mpi

asr.test.mocks.gpaw.nlopt.matrixel

asr.test.mocks.gpaw.nlopt.shg

asr.test.mocks.gpaw.nlopt.shift

asr.test.mocks.gpaw.occupations

asr.test.mocks.gpaw.response.bse

asr.test.mocks.gpaw.response.df

asr.test.mocks.gpaw.response.g0w0

asr.test.mocks.gpaw.spinorbit

asr.test.mocks.gpaw.symmetry

asr.test.mocks.gpaw.utilities.bader

asr.test.mocks.gpaw.utilities.dos

asr.test.mocks.gpaw.utilities.ibz2bz

asr.test.mocks.gpaw.utilities.progressbar

asr.test.mocks.gpaw.utilities.ps2ae

asr.test.mocks.gpaw.xc.exx

asr.test.mocks.gpaw.xc.tools

asr.test.test_bader

Test bader recipe.

asr.test.test_bandstructure

asr.test.test_berry

asr.test.test_borncharges

asr.test.test_bse

asr.test.test_convex_hull

asr.test.test_core

asr.test.test_core_cache

asr.test.test_core_cli

asr.test.test_core_filetype

asr.test.test_core_lock

asr.test.test_core_record

asr.test.test_core_results

asr.test.test_core_selector

asr.test.test_core_serialize

asr.test.test_core_spec

asr.test.test_database_crosslinks

asr.test.test_database_duplicates

asr.test.test_database_fromtree

Tests of asr.database.from_tree.

asr.test.test_database_rmsd

asr.test.test_database_totree

asr.test.test_database_treelinks

asr.test.test_dimensionality

asr.test.test_emasses

asr.test.test_fermisurface

asr.test.test_fixtures

asr.test.test_formalpolarization

asr.test.test_gs

asr.test.test_gw

asr.test.test_hse

asr.test.test_pdos

asr.test.test_phonons

asr.test.test_phonopy

asr.test.test_piezoelectrictensor

asr.test.test_plasmafrequency

asr.test.test_polarizability

asr.test.test_projected_bandstructure

asr.test.test_raman

asr.test.test_recipes

Test some general properties of all recipes.

asr.test.test_relax

asr.test.test_setinfo

Tests of the asr.setinfo module.

asr.test.test_setup_decorate

asr.test.test_setup_displacements

asr.test.test_setup_magnetize

asr.test.test_setup_materials

asr.test.test_setup_params

asr.test.test_setup_strains

asr.test.test_setup_symmetrize

asr.test.test_shg

asr.test.test_shift

asr.test.test_stiffness

asr.test.test_structureinfo