Perple_X

This repository contains the latest source codes of Perple_X, which is a collection of Fortran77 programs for calculating phase diagrams, manipulating thermodynamic data, and modeling equilibrium phase fractionation and reactive transport. More information can be found on the Perple_X webpage.

We also provide precompiled binaries for all modern operating systems, which can be downloaded through the julia package manager. The binaries can be used from the command-line, or directly from within julia.

1. Downloading Perple_X binaries

Follow these steps: 1) Download julia. Easiest is if you download the pre-compiled binaries.

2) Start julia, and go to the package manager:

julia> ]
(@v1.7) pkg>

(note that the version numbers may differ if you downloaded a more recent version of julia).

3) Download Perple_X:

(@v1.7) pkg> add Perple_X_jll
    Updating registry at `~/.julia/registries/General.toml`
   Resolving package versions...
   Installed Perple_X_jll ─ v6.9.1+0
  Downloaded artifact: Perple_X
    Updating `~/.julia/environments/v1.7/Project.toml`
  [9c18f8f7] + Perple_X_jll v6.9.1+0
    Updating `~/.julia/environments/v1.7/Manifest.toml`
  [9c18f8f7] + Perple_X_jll v6.9.1+0
Precompiling project...
  5 dependencies successfully precompiled in 44 seconds (478 already precompiled)

This will download the most recent binaries for your system (note that the version may differ on your system, depending on when you read this).

4) If you, at a later stage, want to upgrade the binaries to the latest version do this:

(@v1.7) pkg> update Perple_X_jll

5) You can also install a specific version of Perple_X:

(@v1.7) pkg> add Perple_X_jll@6.9.1

6) Return to the REPL (command-window) of julia by using the <backspace> button.

2. Running the Perple_X binaries from julia

You can call any of the Perple_X binaries directly from within julia. For example, you can run build with:

julia> using Perple_X_jll
julia> run(Perple_X_jll.build())

Perple_X version 6.9.1, source updated October 14, 2022.

Copyright (C) 1986-2022 James A D Connolly <www.perplex.ethz.ch/copyright.html>.

NO is the default (blank) answer to all Y/N prompts

Enter a name for this project (the name will be used as the
root for all output file names) [default = my_project]:

All other Perple_X programs can be accessed in the same way, e.g.:

julia> run(Perple_X_jll.vertex())
julia> run(Perple_X_jll.psvdraw())

etc.

Generally you will not be in your working directory if you start julia. An easy way to change your directory is by using the build-in terminal, which you can reach by typing ; in the REPL:

julia> ;
shell>

Once you are in there, you can change directories just as you would in the windows or linux shell.

Note that this simply runs the executables, but you won't have the data back into julia (for plotting etc.). If you are interested in that see below.

3. Using the downloaded binaries from the terminal

Alternatively, you can also use the downloaded binaries directly from the terminal/shell. Yet, where on Earth did it put those files? There is a simple way to determine that:

julia> using Perple_X_jll
julia> Perple_X_jll.PATH_list
1-element Vector{String}:
 "/Users/kausb/.julia/artifacts/b04b94c4088232c1ff10e3536d0edb88eaa54ce4/bin"
julia> ;
shell> ls /Users/kausb/.julia/artifacts/b04b94c4088232c1ff10e3536d0edb88eaa54ce4/bin
actcor  build   convex  ctransf fluids  frendly meemum  pspts   pssect  pstable psvdraw pt2curv vertex  werami

Yet, in addition to the binaries itself, you will also have to tell your system where some required dynamic libraries (such as libgfortran) are located.

julia> Perple_X_jll.LIBPATH_list
2-element Vector{String}:
 "/Applications/Julia-1.7.app/Contents/Resources/julia/lib/julia"
 "/Users/kausb/.julia/artifacts/b04b94c4088232c1ff10e3536d0edb88eaa54ce4/lib"

On your system, you will have to set the correct path (note: they will not be the same as shown above, as they are generally different on every system). Unsurprisingly, things are a bit different on windows vs linux/mac:

linux/mac

$ export DYLD_LIBRARY_PATH=/Applications/Julia-1.7.app/Contents/Resources/julia/lib/julia:$DYLD_LIBRARY_PATH
$ export PATH=/Users/kausb/.julia/artifacts/b04b94c4088232c1ff10e3536d0edb88eaa54ce4/bin:$PATH

Once this is done, you should be able to call Perple_X files:

$ build

windows

$ set DYLD_LIBRARY_PATH=:$DYLD_LIBRARY_PATH
$ set PATH=/Users/kausb/.julia/artifacts/b04b94c4088232c1ff10e3536d0edb88eaa54ce4/bin;/Applications/Julia-1.7.app/Contents/Resources/julia/lib/julia;%PATH%

The ending for executables is a bit different on windows:

$ build.exe

Note that if you upgrade the version of Perple_X, it will put the files in a different directory so you'll have to redo this step.

4. A julia interface for Perple_X

A basic julia interface to Perple_X is provided in the StatGeochem package by Brenhin Keller.

jadconnolly / Perple_X

readme