Geoinformatics: alphaMELTS computational thermodynamics software

该地理信息学奖将支持AlphaMELTS软件包的继续开发，以提供灵活、强大、易于使用的界面和相关工具。这个为期三年的项目将雇用一位职业生涯早期的女科学家来创造下一代软件，与用户互动以实现所需的功能并支持他们的建模工作，测试和演示新功能，优化用于教学的包，并宣传其教育功能以鼓励广泛采用。该项目开发的所有软件都将免费发布，供科学界使用。这个新的软件包支持的项目包括岩石学、地球化学和地球动力学中的计算热力学模型和算法。它使地球科学家能够执行复杂成岩情景的正演模型，具有内部热力学一致性和集成的挥发分和微量元素计算。该项目将探索开放AlphaMELTS XSEDE网关，以便能够获得国家高性能计算资源，并以前所未有的规模将计算热力学纳入地球动力学代码。

This geoinformatics award will support the continued development of the alphaMELTS software package to provide a flexible, powerful, easy-to-use interface and related tools. The three-year project will employ an early-career, female scientist to create the next software generation, to interact with users to implement requested features and support their modeling efforts, to test and demonstrate the new features, to optimize the package for use in teaching, and to publicize its educational features to encourage wide adoption. All software developed by this project will be released free of charge for use by the scientific community.Projects supported by this new software package include models and algorithms for computational thermodynamics in petrology, geochemistry, and geodynamics. It enables earth scientists to execute forward models of complex petrogenetic scenarios with internal thermodynamic consistency and integrated volatile and trace element calculations. The project will explore the opening of an alphaMELTS XSEDE gateway to enable access to national high-performance computing resources and integration of computational thermodynamics into geodynamic codes on an unprecedented scale.