Managers

VaspManager handles the creation of a set of CalculationManagers for each material and specified calculation types.

graph TD
A[VaspManager] --> C(Material 1) & D(Material 2) & E(Material ...)
subgraph identifier[" "]
direction LR
  F(Material N) --> G[RlxCoarseManager]
  F --> H[RlxManager]
  F --> I[StaticManager]
  F --> J[BulkmodManager]
  F --> K[ElasticManager]
end
A[VaspManager] --> identifier[" "]

Single-run managers

For single-run calculation types (rlx-coarse, rlx, static, elastic), each CalculationManager owns one VaspRun that wraps the input creator, job manager, and run-level concerns like error checking.

graph TD
A[CalculationManager] --> V[VaspRun]
V --> B[VaspInputCreator]
V --> C[JobManager]
A -.-> D[Analyzer]

Multi-run managers

BulkmodCalculationManager manages multiple independent runs (one per strain). Each strain gets its own VaspRun with its own VaspInputCreator and JobManager, allowing strains to be submitted and monitored independently.

graph TD
A[BulkmodCalculationManager] --> V1["VaspRun (strain_-5)"]
A --> V2["VaspRun (strain_-4)"]
A --> VD["VaspRun (...)"]
A --> VN["VaspRun (strain_5)"]
V1 --> B1[VaspInputCreator] & C1[JobManager]
A -.-> D[BulkmodAnalyzer]