Grid is a free and open-source Python library for constructing numerical grids to integrate, interpolate, and differentiate functions (e.g., molecular properties), with a strong emphasis on facilitating these operations in computational chemistry and conceptual density functional theory. Although designed, maintained, and released as a stand-alone Python library, Grid was originally developed for molecular integration, interpolation, and solving the Poisson equation in the HORTON and ChemTools packages. Grid is designed to be easy to use, extend, and maintain; this is why we use Python and adopt many principles of modern software development, including comprehensive documentation, extensive testing, continuous integration/delivery protocols, and package management. We leverage popular scientific packages, such as NumPy and SciPy, to ensure high efficiency and optimized performance in grid development. This article is the official release note of the Grid library showcasing its unique functionality and scope.

中文翻译：

---

Grid：用于分子积分、插值、微分等的 Python 库

Grid 是一个免费的开源 Python 库，用于构建数值网格来积分、插值和微分函数（例如分子属性），重点是促进计算化学和概念密度泛函理论中的这些操作。尽管 Grid 是作为独立的 Python 库设计、维护和发布的，但它最初是为 HORTON 和 ChemTools 软件包中的分子积分、插值和求解泊松方程而开发的。网格被设计为易于使用、扩展和维护；这就是我们使用 Python 并采用现代软件开发的许多原则的原因，包括全面的文档、广泛的测试、持续集成/交付协议和包管理。我们利用 NumPy 和 SciPy 等流行的科学软件包来确保网格开发的高效率和优化性能。本文是 Grid 库的官方发行说明，展示了其独特的功能和范围。