This release includes Quantum Espresso v6.4.1 support, new examples for adding wavefunctions and Jastrow functions, and many updates to the AFQMC code functionality. Additionally, all the updated scripts and functionality utilized during the 2019 QMCPACK workshop are provided; this link also includes several new tutorials. A large number of feature refinements, bugfixes, testing improvements and source code cleanup have also been performed.
- Quantum Espresso v6.4.1 support #1732.
- New tutorial for adding a simple wavefunction (He) #1621.
- New tutorial and capability for adding Jastrow functors from symbolic expressions written in Python #1557.
- Updated compiler and library support policy, and matching testing. We aim to support open source compilers and libraries within two years of release. Use of older software is discouraged and untested. Support for closed source compilers over the same period may require use of an exact version.
- Many updates to AFQMC code to support more compilers and libraries.
- Newly expanded deterministic test set should now pass on all platforms and be usable as an. installation check. Recommend to run "ctest -L deterministic" after building QMCPACK.
- AFQMC code now only reads HDF5 format data to improve I/O performance and storage utilization.
- K-point AFQMC code usable in production (e.g. bug fix #1524).
- Updated AFQMC workflow scripts for interfacing with PySCF.
- Faster initial cusp correction calculation for all-electron calculations, e.g. #1643.
- Improved stability of cusp correction calculation #1594.
- New short-ranged e-n Jastrow #1680.
- Substantially faster 1-body reduced density matrix (1DRDM) estimator #1672.
- Performance tests added for LCAO code and Gaussian basis sets #1639.
- Reduced configuration output by default. Use -DQMC_VERBOSE_CONFIGURATION=1 on CMake line for greater detail.
- Partial support for forces in LCAO basis e.g. #1559. See details given at 2019 QMCPACK Workshop and in manual.
- Improved human-readable Jastrow output #1525.
- Improved MPI implementation. QMCPACK is now compatible with OpenMPI v4.
- Majority of the manual has been professionally edited.
See list of open bugs.
- There is a general problem with MVAPICH2 involving aligned memory allocations that will cause QMCPACK to crash if MVAPICH is compiled using defaults. See #1703 for details and workaround.
- Examples added of PySCF molecular and solid-state workflows #1552.
- Update support for Quantum Package 2.0 #1538.
- Support for additional machines including SuperMUC-NG #1665.
- Support for ghost atoms #1653.
- Update outdated cubic specifier to alat for QE #1642.
- K-point grids are symmetrized with spglib #1544.
- Bundling of jobs at NERSC #1748.