Methods for Accessing ThermoEngine#

There currently exist a few different ways to interact with ThermoEngine:

  1. Locally-Installed ThermoEngine:

    • ThermoEngine can now be directly installed onto your personal machine! The locally-installed version of ThermoEngine is designed to be lightweight and easy to use. Previous versions of ThermoEngine and the MELTS family of models have been large and unwieldy, making it challenging for users to install on their personal machines. We have spent the past year reworking the ThermoEngine codebase to be efficient and compact. The new ThermoEngine is significantly smaller in size and significantly faster to run than previous versions.

    • This version of ThermoEngine is still a work in progress. While it has the majority of the functionality of the oringinal ThermoEngine, it is not yet feature-complete. Yet to be implemented are a few phase models, such as the rhombohedral oxides. This version of ThermoEngine is also currently only compatible with Python 3.10, though we are working to remove this dependency. We hope to be feature-complete by the end of 2026.

    • We are also adding new, exciting functionality to this package, such as MagmaForge, a module designed for easily running MELTS-style calculations, and MELTS 2.0, a newly-calibrated MELTS model with Bayesian error analysis.

    • For installation instructions, click here: Installation.

  2. Web-Hosted Examples:

    • The lightweight ThermoEngine package can also be accessed via our Gallery of online tools. These notebooks feature examples of commonly performed calculations and can be run online with no installation necessary.

    • By clicking on the “MyBinder” icon in these notebooks, the code will open in a virtual environment, where you can run the calculations, change input parameters, etc. The downside is that each virtual environment session is just that– virtual. When you close the browser window, your session and code is not saved, unless you explicitly download it to your computer. We thus recommend these notebooks for short, informal sessions to explore the capabilities of the software or to run short calculations with easily downloadable outputs.

  3. Cluster-Based ThermoEngine:

    • ThermoEngine can also be accessed via the ENKI cluster: https://server.enki-portal.org/.

    • This is currently the most feature-complete version of ThermoEngine, though it lacks many of the infrastructure updates made to the locally-installable version, such as the MagmaForge module for easily running MELTS-style calculations.

    • Over time, our plan is that the lightweight, locally-installable ThermoEngine will have all the functionality of the cluster version plus new capabilities added.

Which ThermoEngine Is Right For Me?

  • If you are attending a workshop run by one of the core ENKI developers, they will let you know which version of ThermoEngine is best for your workshop’s use case!

  • The locally-installable package may be best for you if…

    • You’re an experienced ENKI user who wants to incorporate ENKI-based code into locally-based Python code.

    • You’re excited about the functionality on display in the Gallery and want to run code from the gallery on your own machine.

    • You’re comfortable installing Python packages through the command line and working with Python code on your machine.

    • You want early access to capabilities such as MELTS 2.0.

  • The ENKI cluster may be best for you if…

    • You are already an ENKI Portal user and are happy with its capabilities

    • You want to run ThermoEngine with the minimum amount of “setup” required.

This User Guide assumes that you are using (or plan to use) the locally-installable version of ThermoEngine (methods #1 and #2 above). Documentation for the cluster version of ThermoEngine (method #3 above) can be accessed here: https://enki-portal.gitlab.io/ThermoEngine/index.html. The two versions are very similar but not identical.

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