Introduction

Warning! pyMELTScalc is no longer supported. Following the release of v0.1.29 the name of the main repository was changed to PetThermoTools. This repository and associated documentation is maintained solely for backwards compatibility with some published work. To see up-to-date instructions regarding how to perform thermodynamic calculations in Python please see petthermotools.readthedocs.io

Welome to pyMELTScalc - an open-source Python3 tool for performing phase equilibria calculations using the MELTS or Holland et al. (2018) thermodynamic models.

Using MELTS

As a default, this package uses the MELTS algorithms and the alphaMELTS for Python package, developed by Dr Paula Antoshechkina, to perform the thermodynamic calculations. Therefore, it is neccessary for any user to first download the alphaMELTS for Python package. Please see the installation page for full details.

Using MAGEMin

This package also provides the user to perform certain calculations using the thermodynamic database of Holland et al. (2018). This is made possible through the recent development and release of MAGEMin (https://github.com/ComputationalThermodynamics; https://doi.org/10.1029/2022GC010427), with Julia functions called from Python used to run the calculations. This opens the possibility to directly compare different thermodynamic models in a way that has not been possible before.

Before the pyMELTScalc package can be used to perform MAGEMin calculations, the Julia code used to compile and run MAGEMin, which is hosted in a separate repository, must be imported and added to Julia. Please see the installation page for full details.

Citing pyMELTScalc

At present there is no publication associated with pyMELTScalc (although there are plans to release a pre-print in Fall 2023). We request that any users using pyMELTScalc in their research cite the pyMELTScalc zenodo repository https://zenodo.org/badge/latestdoi/536711798 and state the version that was used.

Reporting bugs/issues with the code

No software is free of bugs, particularly when still in the early stages of development! Many of the calculations performed in pyMELTScalc have been benchmarked to the results obtained by alternative MELTS software packages (e.g., MELTS for Excel). However, if users spot any bugs, or wish to request features, they should submit an ‘issue’ on the GitHub page. Alternatively, they can email the development team. In both cases, please upload any files the code is using (e.g. excel, jupyter notebooks) so that I can run your code to see what the issue is!