PetThermoTools: a fast, flexible, and accessible Python3 package for performing thermodynamic calculations

Abstract

We present PetThermoTools: an open-source Python3 tool for performing thermodynamic simulations of mantle and magmatic processes. Thermodynamic modeling forms a central component to many research projects in igneous petrology. However, few studies utilize the full potential of these methods due to the steep learning curve associated with existing code or text-based in- terfaces (e.g. ENKI/ThermoEngine, alphaMELTS, Theriak-Domino) and the limited model flexibility provided by spreadsheet and GUI based packages (e.g. MELTS for Excel). We designed PetThermoTools to bridge this divide, providing logical, easy-to-use functions with well-documented examples for novice users, while retaining the potential for customization and model automation desired by more experienced users. PetThermoTools also provides the opportunity to directly compare different thermodynamic models and approaches, by integrating with both the alphaMELTS and MAGEMin packages. Furthermore, PetThermoTools model outputs seamlessly integrate with other Python-based packages created for petrological research (e.g. PySulfSat), and provide speed and stability advantages over existing free MELTS-based software owing to the use of parallel processing routines.