atomistics.shared.output

atomistics.shared.output#

Classes

EquilibriumBulkModul(bulkmodul_eq)

Output data for the equilibrium bulk modulus from an equation-of-state fit.

EquilibriumBulkModulDerivative(b_prime_eq)

Output data for the pressure derivative of the bulk modulus from an EOS fit.

EquilibriumEnergy(energy_eq)

Output data for the equilibrium energy from an equation-of-state fit.

EquilibriumVolume(volume_eq)

Output data for the equilibrium volume from an equation-of-state fit.

Output()

Base class for output data.

OutputElastic(elastic_matrix, ...)

Output data for an elastic constants calculation.

OutputEnergyVolumeCurve(b_prime_eq, ...)

Output data for an energy-volume curve workflow.

OutputMolecularDynamics(positions, cell, ...)

Output data for a molecular dynamics calculation.

OutputPhonons(mesh_dict, ...)

Output data for a phonon calculation.

OutputStatic(forces, energy, stress, volume)

Output data for a static (single-point) calculation.

OutputThermalExpansion(temperatures, volumes)

Output data for a thermal expansion calculation.

OutputThermodynamic(temperatures, volumes, ...)

Output data for thermodynamic properties derived from thermal expansion.