Coding Solvation Workshop

Coding software for continuum, MM or QM embedding techniques faces similar challenges. The purpose of the afternoon discussion and hands-on sessions is to provide a forum for highlighting these challenges and discussing possible approaches to them.

Discussion sessions

The discussion sessions will be moderated roundtables with the purpose of highlighting what is needed to effectively develop software to treat solvation in a QM context:

• Solvation in a software engineering perspective.

1. Coding solvation in a modular software world.
2. How to delimit the software component domain?
3. How can solvation be expressed with a clear, sustainable and extensible software architecture?
4. How to deal with valuable legacy code?

• Interfaces and standards.

1. Operative boundaries between models (example QM/classical vs. QM/QM models)
2. Interfacing the host program with solvation models.
3. Interfacing different solvation models with one another.
4. Definition of coding standard for solvation components.

• Solvation in a high performance computing context.

1. The computational bottlenecks in solvation modeling.
2. Parallel scalability.
3. Code maintenance.

We would like these sessions to be an occasion for fruitful discussion and interchange of ideas on current use cases, best practices and lessons learnt, both from a end-user and a programmer perspective.

Hands-on sessions

The hands-on sessions will be present more practical aspects of coding solvation. They will be an occasion to discuss coding tools and practices in quantum chemistry, with a special focus on techniques that enable the development
of libraries for effective code reuse. We encourage participants not only to share their experience, but also to showcase their current work on software libraries for solvation. The aim is to discuss use cases for different existing codes and also how the interfacing effort to QM codes is managed.

The session leaders will highlight examples and use cases with short, interactive presentations on the following topics, relevant to modern programming in a quantum chemistry context:

• Version control and build systems.
• Mixed-language programming.
• Parallelization strategies.

The presentations will kick-off discussion on community best practices and lessons learnt among workshop participants. We encourage participants to give lightning talks to
showcase their software libraries and invite those willing to do so to contact the organizers.