Available recipesΒΆ

Recipe

Description

asr.database.duplicates

asr.database.material_fingerprint

Unique hash of atomic structure.

asr.c2db.convex_hull

Convex hull stability analysis.

asr.c2db.shift

asr.c2db.phonons

Phonon band structure and dynamical stability.

asr.c2db.dos

Density of states.

asr.c2db.borncharges

Effective Born charges.

asr.c2db.berry

Topological analysis of electronic structure.

asr.c2db.infraredpolarizability

Infrared polarizability.

asr.c2db.polarizability

Optical polarizability.

asr.database.rmsd

asr.c2db.magnetic_anisotropy

Magnetic anisotropy.

asr.c2db.piezoelectrictensor

Piezoelectric tensor.

asr.c2db.fermisurface

Fermi surfaces.

asr.c2db.stiffness

Stiffness tensor.

asr.c2db.raman

Raman spectrum.

asr.c2db.push

Push along phonon modes.

asr.c2db.exchange

asr.c2db.fere

Fitted elemental reference energies.

asr.setup.strains

Generate strained atomic structures.

asr.c2db.deformationpotentials

Deformation potentials.

asr.c2db.shg

asr.structureinfo

Structural information.

asr.setup.symmetrize

Generate symmetrized atomic structure.

asr.setup.decorate

Generate chemically similar atomic structures.

asr.setup.magnetize

Generate magnetic atomic structures.

asr.c2db.bandstructure

Electronic band structures.

asr.c2db.hse

HSE06 band structure.

asr.c2db.dimensionality

asr.setup.defects

Generate defective atomic structures.

asr.c2db.plasmafrequency

Plasma frequency.

asr.c2db.gw

DFT GW.

asr.c2db.projected_bandstructure

Orbital projected band structure.

asr.c2db.chc

asr.c2db.formalpolarization

Formal polarization phase.

asr.c2db.pdos

Projected density of states.

asr.c2db.emasses

Effective masses.

asr.c2db.phonopy

Phonopy phonon band structure.

asr.c2db.relax

Relax atomic structures.

asr.c2db.magstate

Module for determining magnetic state.

asr.setup.displacements

Module for generating atomic structures with displaced atoms.

asr.c2db.bse

Bethe Salpeter absorption spectrum.

asr.setup.reduce

asr.c2db.bader

Bader charge analysis.

asr.c2db.gs

Electronic ground state properties.