Prerequisites
Participants should have a basic understanding of the Unix shell e.g. be able to execute commands and edit files. Also, they should have either developed or build software written in a compiled language (e.g. C++, C or Fortran) before.

Summary
CMake has emerged as the de facto standard tool to manage the build process of software developed in compiled languages. It allows to describe the complex build configuration in a descriptive manner and thus enables flexibility, portability, scalability and robustness of the build process. In this course, we will first cover CMake from the end user perspective and learn how to build software that already provides a CMake build system. In the second part, we will dive into how to write a CMake build system for our own software. Special emphasis is put on explaining the principles of “Modern CMake” - a set of best practices to get more milage out of the tool.

Learning Objectives
After this course the participants
- Understand the fundamental concepts and terminologies in CMake
- Be able to build software with CMake
- Know the fundamentals of writing CMake build systems for software

Molecular quantum mechanics, also known as quantum chemistry, has provided unprecedented levels of insight into a wide range of chemical, biological, and materials-science phenomena, from drug design, to energy storage applications, to catalysis. Such insights, which have rightly earned the field its status as “full partner with experiment” in scientific discovery, have been made possible by the evolution of dozens of community codes–some with lifetimes reaching back to the earliest days of computing. These programs, which include both open-source and commercial packages, involve hundreds of thousands to even millions of lines of hand-written code in an amalgam of programming languages such as C, C++, and the many variants of Fortran, as well as scripting languages from Perl to Python. This broad software ecosystem, as well as its sophisticated underlying theoretical foundation, presents major challenges, both for the development of new innovations, but also for the training students and other newcomers to the field.

Syllabus:
Monday
- Foundations of Quantum Chemistry
- Molecule Fundamentals: Geometry Analysis and Harmonic Forcefields Programs
Tuesday
- Hartree-Fock Theory
- Self-Consistent-Field Program
Wednesday
- Many-Body Perturbation Theory
- Second-Order Perturbation Theory Program
Thursday
- Coupled Cluster Theory
- Coupled-Cluster Singles and Doubles (CCSD) Program
Friday
- Higher-Accuracy Electron Correlation Effects
- CCSD Plus Perturbational Triples [CCSD(T)] Program