Releases

For questions please use the QMCPACK Google Group.

A list of releases made from GitHub can be browsed at https://github.com/QMCPACK/qmcpack/releases. Source code, including for the current development version, is available at https://github.com/QMCPACK/qmcpack

The latest nightly test status can be browsed at http://cdash.qmcpack.org

QMCPACK Release v3.11.0 - 2021-04-09

Download QMCPACK v3.11.0

Notes

This release includes a large number of refinements to QMCPACK and the supporting ecosystem. These include support for the latest version of Quantum ESPRESSO, new capabilities in AFQMC, space-warp transformation for forces, numerous bug fixes, user-requested feature improvements, and further upgrades to the test system.

  • Quantum ESPRESSO (QE) v6.7 support. #2927.
  • Detect and automatically use patched version of QE found on the PATH. #2974.
  • Support for global max_seconds and STOP file to cleanly halt QMCPACK during a run. #3028.
  • Freezing of two-body Jastrow parameters in optimization works. #2814.
  • Multideterminant code now works with only alpha determinants (no down electrons). #2698.
  • High l-momentum channels as local channels in ECPs work. #2920.
  • Space Warp Transformation for ZVZB Forces. #2828.
  • Important bug fixes in legacy CUDA implementation causing incorrect energies. #2883.
  • Implemented DLA in legacy CUDA. #2887.
  • Updates to support CUDA 11.2.1 e.g. #2950.
  • AFQMC supports energy estimator with different Hamiltonian (from propagation). #2795.
  • Trial wavefunction optimization with spin-orbit supported. #3034.
  • ppconvert executable automatically built when configured. #2904.
  • Tests added for ppconvert. #2929.
  • Fixed SIMD alignment for AVX512 on some systems. #2981.
  • Improved wavefunction restart logic in AFQMC. #2942.
  • Spin-density supported in batched code. #2840.
  • Reduced I/O operations during cmake. #2808.
  • Improved detection of unsupported-by-Intel combinations of Intel compilers and libstdc++. #2794.
  • Initial support for Andes at OLCF. #3073.
  • Deterministic tests expanded in scope and made reliable for more build types and compilers.
  • Various minor bug fixes and feature improvements based on user requests for both real-space and AFQMC.
  • Improved error handling throughout.
  • Numerous performance improvements, expansion of tests, and bug fixes to the batched VMC and DMC codes. Reasonable but not optimal GPU acceleration can now be achieved for spline-based wavefunctions.

NEXUS

  • Support AMD nodes on Cori. #2809.
  • Interface for RMG code. #2932.
  • Added h-channel to list of possible local channels in pseudopotential. #2915.
  • Allow non spin-specific occupations in case of noncollinear. #2957.
  • More robust handling of QE output when printed eigenvalues touch. #3042.
  • Fixed type check for reblock_factors in qmc-fit. #2830.
  • Fixed a Jastrow read error/warning, add several QE inputs. #2819.
  • Fixed tests on Summit. #2983.
  • Fixed module overwrite bug in qmca. #2802.

QMCPACK Release v3.10.0 - 2020-11-10

Download QMCPACK v3.10.0

Notes

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

  • 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.

QMCPACK Release v3.9.2 - 2020-04-29

Download QMCPACK v3.9.2

Notes

This is an important bug fix release. As described in GitHub issue #2330, since v3.8.0 the timestep was not correctly changed between different DMC blocks if the time step was changed in the input, biasing the results. Runs using a single time step were not affected. Thanks to Chandler Bennett for identifying the problem.

  • Bug fix: timestep was not correctly changed between DMC blocks if it was changed in the input #2330.
  • qmcfinitesize tool added #2329.
  • QMCPACK spack package now supports AFQMC #2237.
  • Improvements to deterministic tests: these are now fully reliable other than for some CUDA builds and some mixed precision CPU configurations.
  • Many improvements to cmake configuration for faster builds, e.g. #2389.
  • Ongoing source cleanup and fewer compile-time warnings, e.g. #2375.

QMCPACK Release v3.9.0 - 2020-02-11

Download QMCPACK v3.9.0

Notes

This release includes a large number of refinements to improve or extend the functionality of QMCPACK and NEXUS. Importantly, this release supports and requires Python 3. After this release we plan to remove the array-of-structures build configuration and also the legacy CUDA implementation for GPUs. If any needed functionality is not supported by the now-default structures-of-arrays configuration, users should contact the developers via the QMCPACK Google Groups or via an issue on the QMCPACK GitHub repository. Work is ongoing to support dynamical spin variables, implement spin-orbit, and to develop new support for accelerators via a new framework that will consistently support CPUs and GPUs from the same codebase.

  • All uses of Python updated to Python 3, which is now required. Python 2 was retired at the end of 2019, and many packages already only support Python 3.
  • A greatly expanded selection of effective core potentials is available at https://pseudopotentiallibrary.org/ in formats suitable for QMCPACK and common DFT and quantum chemistry codes.
  • All major functionality is now supported by the default structures-of-arrays (SoA) build. This release is the last to support the legacy array-of-structures (AoS) build. See #861.
  • Major bug identified and fixed in the periodic Coulomb evaluation (Optimized breakup method of Natoli-Ceperley). Many thanks to Jan Brndiar and coworkers for reporting this. For large anisotropic supercells such as a graphene layer with substantial vacuum, the ion-ion potential was incorrectly computed. Results in all bulk-like supercells tested so far have been accurate. An independent Ewald check of the ion-ion potential evaluation has been added. See #2137. The Coulomb potential evaluation has also been found to converge very slowly for certain anisotropic supercells, particularly for quasi-2D cells where huge errors can result. The new independent Coulomb check will abort if a tolerance is not reached and provide guidance. Research is ongoing to develop an improved methodology #2185.
  • Support for periodic gaussian-based trial wavefunctions at complex k-points #1988.
  • Determinant-localization approximation (DLA) of Zen et al. J. Chem. Phys. 151, 134105 (2019) for DMC non-local pseudopotential evaluation implemented.
  • Improved force implementation #1769, #1768.
  • Non-local pseudopotential derivatives are supported in the SoA build and recommended for all optimizations #2083.
  • Above 192 electrons in a spin determinant, delayed updating with delay 32 is enabled by default for higher performance, #2027. Rank-1 updating is used by default for smaller determinants.
  • Improved configuration and detection of Intel MKL and vector MKL when used with non-Intel compilers.
  • QMCPACK will now run with wavefunctions where only electrons of a single spin are specified. #2148.
  • AFQMC estimators now include 1 and 2 body reduced density matrices (1RRM, 2RDM) and on-top pair density. #2097.
  • Dense real hamiltonian added for AFQMC allowing for GPU acceleration for chemistry applications. #2131.
  • QMCPACK spack package supports the latest release as well as the development version. This package can also install and patch Quantum Espresso.
  • Support for Blue Gene removed due to retirement of this architecture.
  • Many minor bug fixes, expanded testing, and small feature improvements.

Known bugs

See list of open bugs.

  • Use of reconfiguration in DMC is disabled since it is incorrect. #2254

NEXUS

  • NEXUS version is increased to 2.0.0 due to major updates in this release.
  • NEXUS has been transitioned to Python 3 and now requires it.
  • Significantly expanded test system to cover all major functionality.
  • Full support for PySCF to QMCPACK and AFQMC workflows #1970.
  • Support for DLA #2061.
  • VMC optimization performed with NLPP derivatives by default #2128.
  • Many minor bugfixes and feature improvements.