Notes
This release is recommended for all users and includes improved support for calculating forces, better GPU support, updated build recipes and documentation for many machines, and a broad range of other useful improvements.
- Fast forces with multideterminant wavefunctions #5398
- Significant improvement in AMD GPU performance with better memory handling #5339. Note also updated Frontier instructions #5399. Use of LIBOMPTARGET_AMDGPU_MAX_ASYNC_COPY_BYTES is currently recommended.
- Ongoing performance optimization of LCAO / Gaussian basis set GPU evaluation e.g. #5357, #5342
- Updated build recipes for numerous machines, including NERSC Perlmutter #5464 , ALCF Aurora #5465, and OLCF Frontier #5456.
- HPCToolkit start/stop API support. #5361
- VMC runs advise how to achieve load balance if the run is unbalanced #5412
- History method removed from RotatedSPOs for simplicity and fewer code paths #5414
- 3-body Jastrow ionic derivatives are now analytic, not based on finite differences #5380
- PySCF LCAO to spline converter now compatible with NumPy v2 #5364
- Updated PR and contributor guidance e.g. #5432. Please read https://qmcpack.readthedocs.io/en/develop/developing.html#github-pull-request-guidance
- The wiki and other external documentation is being coallesced in the manual. e.g. Our release process is now in the manual #5443.
- Ongoing refactoring to eventually enable unified real/complex builds and to reduce code duplication.
- Significantly improved reliability of statistical tests. Please report test failures.
- Numerous minor bug fixes.
Known issues:
- Backflow wavefunctions are not working for ab initio (vs model) Hamiltonians in the batched drivers #5459
- The energy density estimator is incorrect #5468
- AFQMC utilities and converters are not compatible with modern PySCF #4653
NEXUS
- Nexus: Documentation for command line options such as --status_only and --progress_tty #5393, see https://nexus-workflows.readthedocs.io/en/latest/user-scripts.html#nexus-command-line-options
- Nexus: Support for stochastic reconfiguration and orbital rotation / orbital optimization #5386
- Nexus: Grand-canonical twist averaging (GCTA) documentation and examples #5316
- Nexus: Support for magnetization density estimator #5346
- Nexus: Support for several new CPU clusters, e.g. BES-MS machine #5416, ORNL Baseline #5371
- Nexus: Support orbital images for plotting/debugging of orbitals #5448
- Nexus: Support QE HDF5 charge density results #5427
- Nexus: Job options are now supported, e.g. to set custom mpirun options for thread binding #5255, #5413
- Nexus: Update force keyword handling #5405
- Nexus: Compatibility with spglib >=v2.5.0 #5429