Fostering an international community to sustain the development of the ESPResSo software package

该提案旨在使分子动力学软件ESPResSo成为适合全球开源社区支持的形式。ESPResSo主要用于软物质研究和工艺工程中的模拟。它已达到“示范”阶段，因为它已被用于世界各地的研究项目，产生了许多同行审查的出版物。ESPResSo是开源的（GPL），并通过公共托管服务提供源代码，该服务还提供问题跟踪和代码审查功能。长期可持续性方面缺少的一个重要因素是核心开发商的关键数量，特别是申请者群体之外的核心开发商。因此，该提案的主要目标是增强ESPResSo的用户群，并大大降低用户成为开发人员的障碍。为实现这一目标，计划从代码开发、文件编制、教材和外联等领域采取综合措施，开发工作的目标是可用性和易于扩展。ESPResSo目前由TCL脚本接口控制。由于TCL已经过时，并且不能与其他科学软件很好地接口，因此开始向Python过渡。在这个项目中，Python接口将通过使其功能完整并与其他科学软件互操作来达到生产质量。ESPResSo核心的非模块化结构使新开发人员难以扩展其功能。为了缓解这种情况，我们计划将代码模块化，并为常见任务提供简单的接口。通过消除不同组件之间不必要的依赖关系，并通过提高关键区域的代码清晰度，我们计划减少新代码导致的回归和错误的数量。对用户文档的改进旨在简化用户对ESPResSo的介绍。其中一部分将是创建视频教程，指导用户完成第一步，直到简单的模拟。为了扩大用户群，我们将提供基于ESPResSo的软物质物理课程模块。基于这些材料的讲座将使学生在开始论文工作之前熟悉软件。最后，我们希望培养一个全球用户和开发人员社区，这个社区能够并愿意长期支持ESPResSo。为此，一名“ESPResSo代表”将访问研究小组，确定ESPResSo的可能应用，提供培训，协助开发工作，并帮助将新的开发集成到代码库中。总之，ESPResSo的长期可持续性将通过显著增加对其长期存在有浓厚兴趣的研究人员数量来确保，并能够为其核心功能做出贡献。我们希望通过降低新用户的进入门槛和促进从用户到开发人员的过渡来实现这一目标。

The proposal aims at bringing the molecular dynamics software ESPResSo into a shape suitable for support by a global open source community. ESPResSo is mainly used for simulations in soft matter research and process engineering. It has reached the stage of a "demonstrator", as it has been used for research projects world wide resulting in numerous peer-reviewed publications. Initial steps towards long-term sustainability have been taken in that ESPResSo is open source (GPL) and available as source code through a public hosting service that also provides issue tracking and code review functionality. An important missing element in the long-term sustainability is a critical mass of core developers, in particular outside the group of the applicant. Hence, the primary goal of this proposal is to enhance ESPResSo's user base, and to significantly lower the barrier for users to become developers. To achieve this goal, a combination of measures from the areas of code development, documentation, teaching materials and outreach are planned.The development work is aimed both at usability and ease of extensibility. ESPResSo is currently controlled by a TCL scripting interface. Since TCL is outdated and does not interface well with other scientific software, a transition to Python was begun. Within this project, the Python interface is to be brought to production quality, by making it feature complete, and interoperable with other scientific software. The non-modular structure of ESPResSo's core makes it difficult for new developers to extend its functionality. To alleviate this, we plan to modularise the code and provide simple interfaces for common tasks. By removing unnecessary dependencies between different components, and by improving code clarity in key areas, we plan to reduce the number of regressions and errors caused by new code. Improvements to the user documentation aim at simplifying the introduction of users to ESPResSo. Part of this will be the creation of video tutorials guiding users through first steps, up to a simple simulation.To broaden the user base, we will provide ESPResSo based course modules for soft matter physics. Lectures based on this material will familiarise students with the software before they start their thesis work. Finally, we want to foster a global community of users and developers, which is able and willing to support ESPResSo long-term. To this end, an "ESPResSo delegate" will visit research groups, identify possible applications of ESPResSo, provide training, assist in development work, and help integrating new developments back into the code base. In summary, ESPResSo's long term sustainability will be ensured by significantly increasing the number of researchers who have a strong interest in its long term existence, and are capable of contributing to its core functionality. We want to achieve this through lowering the entry barrier for new users and by facilitating the transition from users to developers.