This release contains multiple feature improvements and bug fixes. The AFQMC implementation has been significantly enhanced, and an important wavefunction optimization bug fixed in real space QMC.
- The QMCPACK manual is now available at https://qmcpack.readthedocs.io, having been converted to use reStructuredText and the sphinx documentation system.
- Significant improvements to the AFQMC code including HIP support for AMD GPUs, updated documentation, and support for non-collinear calculations and spin-orbit k-point Hamiltonians #2734.
- Improved support for spin-orbit in real-space QMC including documentation #2733.
- Important bug fix for wavefunction optimization in few electron systems such as isolated atoms. The bug would result in slow or no convergence. Thanks to Jaron Krogel and Matus Dubecky for reports and reproducers. #2496.
- Implementation of L2 potentials and evaluation in DMC #1948.
- Consistent with our two year support policy for open source compilers, libraries, and tooling, several version minimums have been increased to either avoid bugs or to utilize new features.
- Clang 7 is the earliest supported Clang compiler. The latest release is recommended.
- Intel 2019 is the earliest supported Intel compiler. The latest release is recommended.
- Future releases of QMCPACK will require C++17. The current minimum is C++14.
- AoS builds are no longer supported. The code has been removed now that the default structures-of-arrays (SoA) build has sufficiently broad capability.
- The default CUDA architecture is set to sm_70 (Volta).
- QMCPACK is built with ENABLE_TIMERS=ON by default #2663
- Various bug fixes to complete the transition to Python 3.
- Ongoing improvements to the OpenMP offload implementation.
- NEXUS manual is now available at https://nexus-workflows.readthedocs.io, having been converted to use the reStructuredText and sphinx documentation system.
- Various small fixes and improvements.