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Documentation: nomad-simulations

Thermodynamics Workflow

Thermodynamics Workflow¶

Purpose: Thermodynamics workflow for free-energy and thermodynamic property calculations

Relationship map¶

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classDiagram
    class SerialWorkflow
    class SerialWorkflowResults
    class SimulationWorkflowMethod
    class Thermodynamics
    class ThermodynamicsMethod
    class ThermodynamicsResults
    SerialWorkflow <|-- Thermodynamics
    SimulationWorkflowMethod <|-- ThermodynamicsMethod
    SerialWorkflowResults <|-- ThermodynamicsResults
    Thermodynamics *-- ThermodynamicsMethod : method
    Thermodynamics *-- ThermodynamicsResults : results

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inheritance (is-a)

composition (has-a)

Quantities by Key Sections¶

`SerialWorkflow`¶

Section	Description	MetaInfo
`SerialWorkflow`	Base class for workflows where tasks are executed sequentially.	Open in MetaInfo browser

This section has no direct quantities.

`SerialWorkflowResults`¶

Section	Description	MetaInfo
`SerialWorkflowResults`		Open in MetaInfo browser

This section has no direct quantities.

`SimulationWorkflowMethod`¶

Section	Description	MetaInfo
`SimulationWorkflowMethod`		Open in MetaInfo browser

This section has no direct quantities.

`Thermodynamics`¶

Section	Description	MetaInfo
`Thermodynamics`		Open in MetaInfo browser

This section has no direct quantities.

`ThermodynamicsMethod`¶

Section	Description	MetaInfo
`ThermodynamicsMethod`		Open in MetaInfo browser

This section has no direct quantities.

`ThermodynamicsResults`¶

Section	Description	MetaInfo
`ThermodynamicsResults`		Open in MetaInfo browser

This section has no direct quantities.

Workflow Overview