Roadmap 2025

[prckent]

This issue lists some of the top priorities and roadmap for QMCPACK in 2025. These priorities and this issue will be adjusted based on feedback received -- comment below or create a new issue.

• Release of QMCPACK 4.0, bringing uniform GPU support and many new features including orbital optimization and improved twist averaging schemes. In January 2025, release is quite close, with only a few minor features awaiting completion and reports of potential bugs being carefully checked.

• After release of 4.0, we will return to regular releases at least every 3-4 months. Release of QMCPACK 4.1 will focus on addressing feedback received from 4.0 including expanded examples and updated documentation.

• Focus on productivity, reliability, and robustness for higher throughput use of QMCPACK and QMC methods as well as NEXUS. To achieve this we need reports of challenges faced from all users, whether for 3 electron or 3000 electron problems.

• A new updated tutorial in late spring/early summer, based on https://github.com/QMCPACK/qmc_workshop_2021 .

• Continuing to expand the range of correlation-consistent effective core potentials (ccECPs)/pseudopotentials at https://pseudopotentiallibrary.org/