Published October 23, 2024 | Version 1.0
Computational notebook Open

An unconstrained formulation for complex solution phase minimization (Codes)

  • 1. ROR icon Johannes Gutenberg University Mainz
  • 2. ROR icon ETH Zurich
  • 3. ROR icon University of Melbourne
  • 4. University of Bern

Description

Julia scripts used in Riel et al., "An unconstrained formulation for complex solution phase minimization". 

unconstrained_CG_BFGS/nullMin.jl

  • Tests the unconstrainted solution phase formulation using the CG and BFGS methods
  • The scripts include spinel, clinopyroxene and amphibole as formulated in Holland et al., 2018.
  • Gibbs hyperplanes for each phase have been computed using MAGEMin and the igneous database at the following conditions:
1. 12 kbar and 1100 °C for spinel
2. 3.26 kbar and 906.25 °C for the spinel solvus test
3. 12 kbar and 1100 °C for clinopyroxene
4. 5 kbar and 650 °C for amphibole

inequality_constrained_CCSAQ_SLSQP/NLopt_call_using_MAGEMin.jl

  • Tests the inequality constrained formulation of the solution phase by calling NLopt through MAGEMin and using the CCSAQ and SLSQP methods
  • The scripts include spinel, clinopyroxene and amphibole as formulated in Holland et al., 2018.
  • Gibbs hyperplanes for each phase have been computed using MAGEMin and the igneous database at the following conditions:
1. 12 kbar and 1100 °C for spinel
2. 3.26 kbar and 906.25 °C for the spinel solvus test
3. 12 kbar and 1100 °C for clinopyroxene
4. 5 kbar and 650 °C for amphibole

To fully reproduce the results, clone or download this repository and launch Julia in project mode julia --project from the folder GradientBasedMinimizers and instantiate or resolve the dependencies from within the REPL in package mode julia> ].

The scripts can be launched either from the REPL:

julia> include("GradientBasedMinimizers/NLopt_call_using_MAGEMin.jl")

or executed from the shell as:

julia --project GradientBasedMinimizers/NLopt_call_using_MAGEMin.jl

Files

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Additional details

Funding

European Commission
MAGMA - Melting And Geodynamic Models of Ascent 771143

Software

Repository URL
https://github.com/ComputationalThermodynamics/SandBox
Programming language
Julia
Development Status
Active