EquilibriumVolumeMaker

class atomate2.common.flows.mpmorph.EquilibriumVolumeMaker(md_maker, name='Equilibrium Volume Maker', postprocessor=<factory>, initial_strain=0.2, min_strain=0.5, max_attempts=20)[source]

Bases: Maker

Equilibrate structure using NVT + EOS fitting.

Parameters:

  • name (str = "Equilibrium Volume Maker") – Name of the flow

  • md_maker (Maker) – Maker to perform NVT MD runs

  • postprocessor (EOSPostProcessor) – Postprocessing step to fit the EOS

  • initial_strain (float | tuple[float,float] = 0.2) – Initial percentage linear strain to the apply to the structure

  • min_strain (float, default = 0.5) – Minimum absolute percentage linear strain to apply to the structure

  • max_attempts (int | None = 20) – Number of times to continue attempting to equilibrate the structure. If None, the workflow will not terminate if an equilibrated structure cannot be determined.

make(structure, prev_dir=None, working_outputs=None)[source]

Run an NVT+EOS equilibration flow.

Parameters:

  • structure (Structure) – structure to equilibrate

  • prev_dir (str | Path | None (default)) – path to copy files from

  • working_outputs (dict or None) – contains the outputs of the flow as it recursively updates

Return type:

.Flow, an MPMorph flow