atomate2.common.jobs.electrodeΒΆ

Jobs for electrode analysis.

Functions

get_charge_density_job

Get the charge density from a task document.

get_computed_entries

Add a single new entry to a list of entries.

get_inserted_structures

Get the inserted structures.

get_insertion_electrode_doc

Return a InsertionElectrodeDoc.

get_min_energy_summary

Get the structure with the lowest energy.

get_relaxed_job_summaries

Spawn relaxation jobs.

get_stable_inserted_results

Attempt ion insertion.

get_structure_group_doc

Take in ComputedEntry and return a StructureGroupDoc.

Classes

RelaxJobSummary

A summary of a relaxation job.

TYPE_CHECKING

bool(x) -> bool