atomate2.vasp.flows.eosΒΆ

Module defining equation of state workflows.

Modeled on the atomate bulk_modulus workflows.

Prefixes are also defined in atomate2.sets.eos and atomate2.jobs.eos: - No prefix (EosDoubleRelaxMaker and EosMaker): atomate2 default parameters - MPLegacy: legacy MP PBE-GGA-compatible parameters (very high k-point density) - MPGGA: MP PBE-GGA compatible parameters - MPMetaGGA: MP r2SCAN-meta-GGA compatible parameters

Classes

EosDoubleRelaxMaker

Workflow to generate initial double relaxation for EOS fitting.

EosMaker

Generate equation of state data with default atomate2 parameters.

MPGGAEosDoubleRelaxMaker

Workflow to generate initial MP PBE-GGA double relaxation for EOS fitting.

MPGGAEosMaker

Generate equation of state data with MP PBE-GGA parameters.

MPLegacyEosDoubleRelaxMaker

Workflow to generate initial MP legacy PBE-GGA double relaxation.

MPLegacyEosMaker

Generate equation of state data with MP legacy PBE-GGA parameters.

MPMetaGGAEosDoubleRelaxMaker

Workflow to generate initial MP r2SCAN Meta-GGA double relaxation for EOS fitting.

MPMetaGGAEosMaker

Generate equation of state data with MP r2SCAN-meta-GGA parameters.

TYPE_CHECKING

bool(x) -> bool