* Flagship codes. MaX centers around a few flagship codes, among the most used and successful in materials research worldwide, that base their predictivity and accuracy on a full quantum mechanical description of the material constituents. MaX has rationalized their design into three distinct levels: math and domain specific libraries (DSL), ‘quantum engines’, and calculation of the desired materials properties. Within this scheme, independent program units now communicate via well designed and documented application program interfaces. Performance and portability of the codes are enhanced by optimizing mathematical libraries and extending the concept to DSL, addressing common tasks among codes. The improved software architecture boosts development, facilitates maintenance, and simplifies interfaces with other codes. This helps interactions with end-users and independent software vendors: e.g. the open-source MaX code Quantum ESPRESSO is now also integrated into a commercial software, increasing its impact on industry. The number of citations of MaX codes has now reached more than 2500 per year.
* Exascale-oriented work. To prepare for the exascale transition, MaX actions are threefold: i) refactoring the codes with different programming paradigms, ii) developing low level code-independent frameworks, to concentrate efforts on a common set of domain specific libraries; iii) implementing software-hardware co-design processes. As a result, MaX codes are considered now a benchmark by all top hardware companies, which include them into their development cycle; moreover, the impact of MaX codes towards green computing is now tangible as the first data in Europe on ‘energy to solution’ are now for the first time available for MaX flagship codes.
* Workflows, data management, high-throughput computing. At the basis of MaX workflows we have an innovative materials informatics infrastructure, Aiida, through a close collaboration with the Swiss project ‘Marvel’. Plugins were developed for all the MaX flagship codes. Workflows were also developed to produce automated benchmarking, crucial for the exascale transition and co-design. The same technology is exploited for data management, data analytics and data sharing, as well as for automatic protocols allowing to launch calculations on different HPC centers, a crucial step towards federation strategies. High throughput research is heavily relying on this technology. Examples of relevant impact are in the study of 2D materials exfoliation and in the design of solid state batteries.
* Serving end-users in industry and research. We facilitate use, data management and output control of codes by developing turn-key solutions based on the above-mentioned workflows.
In addition, the MaX Users Portal delivers services from code download to help-desk, advanced support, and consulting. Quantum-as-a-Service, a user-centered, easy-to-deploy and easy-to-execute VM-like service, allows effective transfer to SMEs industrial users. The MaX observatory has unfolded an “industry wish-list” from the dialogue with industrial end-users and pilot activities with four MaX “lead industrial users”, and developed best practices and workflows that will be made available also to other companies, especially SMEs.
* Training and education. MaX has invested a great effort in training: schools, workshops, contributions to Master and PhD courses, training through research in MaX laboratories received excellent evaluations from participants. In this way we contribute to the current needs of the scientific community and support the preparation of skilled workforce for the future.
