Abstract The MolSSI Driver Interface (MDI) Project provides a standardized API for fast, on-the-fly communication between computational molecular sciences codes. This greatly simplifies the process of implementing methods that require the cooperation of multiple software packages and enables developers to write a single implementation that works across many different codes. The API is sufficiently general to support a wide variety of techniques, including QM/MM, ab initio MD, machine learning, advanced sampling, and path integral MD, while also being straightforwardly extensible. Communication between codes is handled by the MDI Library, which enables tight coupling between executables using either the MPI or TCP/IP methods. Program summary Program title: The MDI Library CPC Library link to program files: http://dx.doi.org/10.17632/8zppf699hm.1 Developer’s respository link: https://github.com/MolSSI-MDI/MDI_Library Licensing provisions: BSD 3-clause Programming language: C, Python, and Fortran95 Nature of problem: Enabling direct communication of commands and data between independently compiled computational molecular sciences codes with minimal latency and in a manner consistent with the requirements of the MDI Project. Solution method: Inter-code communication via the MPI and TCP/IP communication protocols is implemented within the context of a library, with all choices regarding the communication protocol being made by the end-user at runtime. Messages are validated based on expected data type and length, and self-consistent unit conversions are provided. The library builds via CMake, with support for the Unix, Linux, MacOS, and Windows operating systems and for codes using the C, C++, Python, and Fortran languages. Additional comments including restrictions and unusual features: The MDI Library does not itself perform any scientific calculations, but instead facilitates communication between other codes. The MDI Library is a component of the larger MDI Project, which is described in more detail throughout this paper.

中文翻译：

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MolSSI 驱动程序接口项目：计算分子科学代码之间标准化、即时互操作性的框架

摘要 MolSSI 驱动程序接口 (MDI) 项目为计算分子科学代码之间的快速、即时通信提供了标准化的 API。这极大地简化了需要多个软件包协作的方法的实现过程，并使开发人员能够编写跨许多不同代码工作的单个实现。API 非常通用，可以支持多种技术，包括 QM/MM、从头算 MD、机器学习、高级采样和路径积分 MD，同时还可以直接扩展。代码之间的通信由 MDI 库处理，它支持使用 MPI 或 TCP/IP 方法的可执行文件之间的紧密耦合。程序摘要 程序标题：MDI 库 CPC 库程序文件链接：http://dx.doi.org/10.17632/8zppf699hm。1 开发者资源库链接：https://github.com/MolSSI-MDI/MDI_Library 许可条款：BSD 3-clause 编程语言：C、Python 和 Fortran95 问题性质：在独立编译的计算分子之间实现命令和数据的直接通信以最小延迟并以符合 MDI 项目要求的方式编写科学代码。解决方法：通过 MPI 和 TCP/IP 通信协议的代码间通信在库的上下文中实现，所有关于通信协议的选择都由最终用户在运行时做出。消息根据预期的数据类型和长度进行验证，并提供自洽的单位转换。该库通过 CMake 构建，支持 Unix、Linux、MacOS 和 Windows 操作系统以及使用 C 的代码，C++、Python 和 Fortran 语言。附加说明，包括限制和不寻常的功能： MDI 库本身不执行任何科学计算，而是促进其他代码之间的通信。MDI 库是更大的 MDI 项目的一个组件，本文将对其进行更详细的描述。