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Equation of State Workflow

Purpose: Parallel equation-of-state workflow with EOS fitting results

Relationship map

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classDiagram
    class EOSFit
    class EquationOfState
    class EquationOfStateMethod
    class EquationOfStateResults
    class ParallelWorkflow
    class SimulationWorkflowMethod
    class SimulationWorkflowResults
    class WorkflowConvergenceResults
    ParallelWorkflow <|-- EquationOfState
    SimulationWorkflowMethod <|-- EquationOfStateMethod
    SimulationWorkflowResults <|-- EquationOfStateResults
    EquationOfState *-- EquationOfStateMethod : method
    EquationOfState *-- EquationOfStateResults : results
    EquationOfStateResults *-- EOSFit : eos_fit
    SimulationWorkflowResults *-- WorkflowConvergenceResults : convergence

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inheritance (is-a)
composition (has-a)

Quantities by Key Sections

ParallelWorkflow

Section Description MetaInfo
ParallelWorkflow Base class for workflows where tasks are executed concurrently. 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.

SimulationWorkflowResults

Section Description MetaInfo
SimulationWorkflowResults Base class for simulation workflow results sub-section definition. Open in MetaInfo browser
Quantity Type Description
finished_normally m_bool(bool) Indicates if calculation terminated normally.
is_converged m_bool(bool) Represents if the convergence targets have been reached (True) or not (False).

EquationOfState

Section Description MetaInfo
EquationOfState Definitions for equation of state workflow. Open in MetaInfo browser

This section has no direct quantities.

EquationOfStateMethod

Section Description MetaInfo
EquationOfStateMethod Open in MetaInfo browser
Quantity Type Description
program Reference Program used to calculate the energies.

EquationOfStateResults

Section Description MetaInfo
EquationOfStateResults Open in MetaInfo browser
Quantity Type Description
n_points m_int32(int32) Number of volume-energy pairs in data.
volumes m_float64(float64) (shape: ['n_points']) Array of volumes per atom for which the energies are evaluated.
energies m_float64(float64) (shape: ['n_points']) Array of energies corresponding to each volume.

EOSFit

Section Description MetaInfo
EOSFit Section containing results of an equation of state fit. Open in MetaInfo browser
Quantity Type Description
function_name Enum Specifies the function used to perform the fitting of the volume-energy data. Value can be one of birch_euler, birch_lagrange, birch_murnaghan, mie_gruneisen, murnaghan, pack_evans_james, poirier_tarantola, tait, vinet.
fitted_energies m_float64(float64) (shape: ['*']) Array of the fitted energies corresponding to each volume.
bulk_modulus m_float64(float64) Calculated value of the bulk modulus by fitting the volume-energy data.
bulk_modulus_derivative m_float64(float64) Calculated value of the pressure derivative of the bulk modulus.
equilibrium_volume m_float64(float64) Calculated value of the equilibrium volume by fitting the volume-energy data.
equilibrium_energy m_float64(float64) Calculated value of the equilibrium energy by fitting the volume-energy data.
rms_error m_float64(float64) Root-mean squared value of the error in the fitting.