Installation

There are three steps to installing pyMELTScalc locally on your machine.

Step 1 - Install Python

This may seem obvious, but the first step is to obtain Python3 (tested on V3.7). If you haven’t used python before, we recommend installing it through anaconda.: anaconda3.

Step 2 - Download the alphaMELTS for MATLAB/Python source files

pyMELTScalc itself doesn’t run any thermodynamic calculations. Instead, pyMELTScalc simply organises your inputs to so that the calculations will run in alphaMELTS for Python without you having to write out a new scipt every time you want to do something new! It also allows you to automate a huge number of calculations (e.g., enabling Monte Carlo simulations). Therefore, before any calculations are performed in pyMELTScalc users need to download the alphaMELTS for MATLAB/Python files from here: https://magmasource.caltech.edu/gitlist/MELTS_Matlab.git/ unzip the package and save it somewhere you’ll remember!

For windows users you can move onto the code below! For Mac users there is an extra installation step that is explained here: https://magmasource.caltech.edu/forum/index.php/topic,995.0.html

Once this has been completed the location of the alphaMELTS for MATLAB/Python files (found under the package subfolder in the above link) must be added to the Python path before any Python script using pyMELTScalc can be run. It is possible to add a folder permanently to the Python path, but we recommend simply using the following code at the start of each Python script using pyMELTScalc:

import sys
sys.path.append(r'LOCATION OF MELTS/PACKAGE files')

Step 3 - Install pyMELTScalc

pyMELTScalc can be installed using pip in one line. If you are using a terminal, enter:

pip install pyMELTScalc

If you are using Jupyter Notebooks or Jupyter Lab, you can also install it by entering the following code into a notebook cell (note the !):

!pip install pyMELTScalc

You then need to import pyMELTScalc into the script you are running code in. In all the examples, we import pyMELTScalc as M:

import pyMELTScalc as M

This means any time you want to call a function from pyMELTScalc, you do M.function_name.

Using MAGEMin

Before any calculations can be performed using the MAGEMin software steps 1 & 3 above mush be completed. Once this has been done users must:

First ensure that they have a local Julia installation (https://julialang.org/downloads/).
Next, users should run Julia and enter the following commands:

– import Pkg – using Pkg – Pkg.add(url = “https://github.com/gleesonm1/MAGEMinCalc”)

Once this has been done, users need to open Python and install Julia within the Python environment via pip. This can be done in the terminal:

pip install Julia

or within a Jupyter environment:

!pip install Julia

Following this, users should run the following code in Python:

import julia
julia.install()

At this point the installation is nearly complete, users simply need to install the pyMAGEMINcalc package in Python via the terminal:

pip install "https://github.com/gleesonm1/pyMAGEMINcalc/refs/tags/v0.0.7.zip"

or a Jupyter environment:

!pip install "https://github.com/gleesonm1/pyMAGEMINcalc/refs/tags/v0.0.7.zip"

Updating

To upgrade to the most recent version of pyMELTScalc, type the following into terminal:

pip install pyMELTScalc --upgrade

Or in your Jupyter environment:

!pip install pyMELTScalc --upgrade

For maximum reproducability, you should state which version of pyMELTScalc you are using. If you have imported pyMELTScalc as M, you can find this using:

M.__version__