EquationsOfStateOfSolids.jl

A Julia package for fitting the equation of state of solids, and more
Author MineralsCloud
Popularity
13 Stars
Updated Last
8 Months Ago
Started In
August 2020

EquationsOfStateOfSolids

Documentation Build Status Others
Stable Dev Build Status Build Status Build Status pipeline status Coverage GitHub license Code Style: Blue

The code, which is hosted on GitHub, is tested using various continuous integration services for its validity.

This repository is created and maintained by @singularitti, and contributions are highly welcome.

Package features

This package implements some equations of state (EOS) of solids which are useful in research. It currently includes:

  1. Murnaghan1st EOS
  2. Birch–Murnaghan EOS family:
    1. BirchMurnaghan2nd
    2. BirchMurnaghan3rd
    3. BirchMurnaghan4th
  3. Vinet EOS
  4. Poirier–Tarantola EOS family:
    1. PoirierTarantola2nd
    2. PoirierTarantola3rd

This package also includes linear and nonlinear fitting methods. The formulae are referenced from Ref. 1.

  • Calculate the energy, pressure, and bulk modulus of an EquationOfStateOfSolid on a volume (an array of volumes).
  • Fit an EquationOfStateOfSolid on a series of E(V) data using the least-squares fitting method or a linear fitting method.
  • Find the corresponding volume of energy, or pressure, given an EquationOfStateOfSolid.
  • Handle unit conversion automatically in the above features.

The old EquationsOfState.jl package has been superseded by EquationsOfStateOfSolids.jl. So please just use EquationsOfStateOfSolids.jl.

Installation

The package can be installed with the Julia package manager. From the Julia REPL, type ] to enter the Pkg REPL mode and run:

pkg> add EquationsOfStateOfSolids

Or, equivalently, via the Pkg API:

julia> import Pkg; Pkg.add("EquationsOfStateOfSolids")

Documentation

  • STABLEdocumentation of the most recently tagged version.
  • DEVdocumentation of the in-development version.

Project status

The package is developed for and tested against Julia v1.6 and above on Linux, macOS, and Windows.

Questions and contributions

You can post usage questions on our discussion page.

We welcome contributions, feature requests, and suggestions. If you encounter any problems, please open an issue. The Contributing page has a few guidelines that should be followed when opening pull requests and contributing code.

Star History

Star History Chart

References

  1. A. Otero-De-La-Roza, V. Luaña, Comput. Phys. Commun. 182, 1708–1720 (2011).
  2. R. J. Angel, M. Alvaro, J. Gonzalez-Platas, Zeitschrift Für Kristallographie - Cryst Mater. 229, 405–419 (2014).