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qmcpack/CHANGELOG.md

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Change Log

Notable changes to QMCPACK are documented in this file.

[3.8.0] - 2019-07-23

Notes

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.

Known bugs

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.

NEXUS

  • 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.

[3.7.0] - 2019-03-29

Notes

This release includes GPU support for the AFQMC implementation, Quantum Espresso v6.4 support, and in the real-space code makes the structure-of-arrays (SoA) code path the default. A large number of feature refinements, bugfixes, testing improvements and source code cleanup have been performed.

  • The improved structures of arrays (SoA) build is now the default. This is generally significantly faster and uses less memory than the AoS build due to better algorithms, but does not yet have the full range of functionality. The older AoS build can be selected with -DENABLE_SOA=0.
  • AFQMC code fully supports GPU acceleration via NVIDIA CUDA. Use -DENABLE_CUDA=1.
  • Quantum Espresso v6.4 is supported. #1457
  • Better error handling e.g. #1423
  • Workarounds for MPI support on Summit. #1479
  • ppconvert should be more reliable. #891
  • Delayed update implementation on GPUs. #1279
  • Continued improvements to the testing system and test coverage. While still under development, a new set of deterministic tests is intended to rapidly and reliably test the code, with good coverage. Tests pass for real and complex, but not yet mixed-precision or GPU builds.
  • Source code has been formatted with clang-format for consistency throughout.

Known Bugs

See list of open bugs.

  • Theres is a bug that could result in an incorrect local electron-ion pseudopotential energy with CUDA v9.1 and Kepler GPUs. This is still being investigated. #1440

  • QMCPACK will not build with OpenMPI v4 due to use of deprecated functions. This will be addressed when the new MPI wrappers are fully adopted. Older OpenMPI libraries are fully capable.

NEXUS

[3.6.0] - 2018-12-19

Notes

This release includes a completely new AFQMC implementation, significant performance improvements for large runs, greater functionality in the structure-of-arrays (SoA) code path, support for larger spline data on multiple GPUs, and support for new machines and compilers. The manual has been improved, bugs have been fixed, and source code cleanup continued.

A C++14 and C99 capable compiler, Boost 1.61.0, and CMake 3.6 or greater are now required.

  • Completely updated AFQMC implementation including reduced scaling separable density fitting https://arxiv.org/abs/1810.00284 Documentation and examples will be added in v3.7.0. Contact the developers for use instructions in the interim. #1245

  • Implementation of delayed updates for CPU. Substantial speedups for runs with 100s of electrons, with increasing gains at larger electron counts. See manual for details. #1170

  • Initial support for nested OpenMP to further reduce time-to-solution for large problems. #1082

  • Support for splitting/distributing spline orbital data across multiple GPUs on a single node. #1101

  • Cusp correction for all electron calculations is implemented in the SoA version. #1172

  • Backflow is implemented in the SoA version. #1225

  • K-points with real coefficients are supported in periodic LCAO. #1006

  • Initial support for Summit at OLCF. Revisions may be needed in January 2019 as the software stack is updated. This will be addressed in a new version as required.

  • Initial support for PGI compiler.

  • Build instructions for ARM-based systems. #1148

  • Setup scripts are python 2 and 3 compatible. #1261

  • QMCPACK and NEXUS can now be installed by "make install" after configuring CMake with CMAKE_PREFIX_PATH. #1020

  • Significantly reworked test labeling and categorization system. #1155

  • Partial transition to a new MPI wrapper implementation for greater compatibility.

  • Utilities have been renamed for clarity and to avoid name collisions with other applications. getSupercell is renamed qmc-get-supercell. extract-eshdf-kvectors is renamed qmc-extract-eshdf-kvectors.

Known bugs

Several potentially significant bugs are outstanding and will be addressed in the next release. See list of open bugs.

  • LCAO (Gaussian basis) molecular calculations are incorrect with certain diffusion functions. The reason for this bug is currently unclear. #1145

  • On NVIDIA Volta GPUs some runs show inconsistencies with the CPU version. Standard carbon diamond and LiH tests pass with good agreement with the CPU implementation. #1054

  • QMCPACK will not build with OpenMPI v4.0.0 due to use of deprecated functions. This will be addressed in the next version as the new MPI wrappers are fully adopted. Older OpenMPI libraries are fully capable.

NEXUS

  • Interface to and support for PySCF. #1220
  • Interface to and support for Quantum Package (QP). #1093
  • Support for excited state calculations. #1200
  • qfit is renamed qmc-fit.
  • ntest, sim, redo are renamed nxs-test, nxs-sim, nxs-redo.
  • Many smaller improvements.

[3.5.0] - 2018-08-02

Notes

This release includes support for the latest Quantum Espresso version 6.3, an initial implementation of periodic Gaussian support via PySCF, and a new version of the hybrid or "APW" representation of orbitals. Many minor bugs have been fixed, configuration and documentation improved.

Note that the PDF manuals are no longer included with the source. Versions are available online via https://qmcpack.org . The PDFs can be built using manual/build_manual.sh and nexus/documentation/user_guide_source/build_nexus_user_guide.sh

Attention developers: This version contains substantially fewer source lines than previous versions due to clean out of old code and unused execution paths. Refactoring to improve the internal structure of QMCPACK is ongoing. Track the develop branch and follow discussion on GitHub closely to avoid difficult merges.

  • Support for Quantum Espresso 6.3 and 6.2.1. Check documentation to ensure compiled with required HDF5 support.
  • Support for periodic gaussians and PySCF generated wavefunctions. Initial version is limited to Gamma-point.
  • Improved hybrid representation of single particle orbitals (APW-like) for significantly reduced memory usage and possible accuracy increase compared to conventional spline representation. https://arxiv.org/abs/1805.07406
  • Norms of orbitals are checked inside QMCPACK to catch conversion errors.
  • Added verbosity setting to QMCPACK output.
  • CUDA can now be enabled with SoA builds.
  • Many improvements to QMCPACK manual, including all new features, CIPSI, 3-body jastrow factor description, spack package, and enabling HTML generation.
  • CMake configuration improvements, particularly around MKL handling.
  • Extensive cleanup of unused source files and unused code paths removed, reducing the number of source lines by over 30 percent.

Known bugs

  • Weight of first block of DMC density is incorrect in CPU code. DMC densities in CUDA GPU code are incorrect for all blocks. #934 and #925
  • Runs with only a single electron may crash. #945

NEXUS

  • Support for GAMESS HDF5 workflows.
  • Nexus accepts command line inputs.
  • Nexus testing via ntest executable.
  • Added GAMESS-NEXUS examples for RHF, CISD, and CASSCF wavefunction.
  • Added support for -nojastrow workflows.
  • Added support for Stampede supercomputer.
  • Added script to build NEXUS user guide.
  • Various bugfixes including to GAMESS input parsing.

[3.4.0] - 2018-01-29

Notes

This release includes size-consistent t-moves, and improvements to load balancing and memory usage that will be visible in large runs. Significant revisions have been made to the gaussian wavefunction reader and a PySCF interface is in progress. A bug affecting non-git installs (from release tarballs) is fixed. Feedback is particularly welcome on the new features.

  • Size consistent t-moves implemented (Casula 2010 algorithm). Enabled via nonlocalmoves parameter, see manual.
  • Bugfix: For non-git builds, build process failed on some systems due to git-rev.h handling.
  • Optimized load balancing in DMC. Command line option async_swap removed. Parameter use_nonblocking now disables non-blocking MPI load balancing. Non-blocking MPI is now enabled by default.
  • Improved memory handling and usage in SoA code, increases performance.
  • Improved stability of GPU matrix inversion for large runs.
  • Ongoing improvements to output to improve readability.
  • Initial interface to PySCF for real space QMC trial wavefunctions.
  • Enabled use of HDF5 files for Gaussian based wavefunctions with SoA implementation.
  • Added Appendix to manual listing all known QMCPACK publications. This will be updated on an ongoing basis. Please advise of any missing publications.
  • Optimized momentum distribution estimator. Supported by SoA and 1,2,3-body Jastrow functions.
  • Support for labeled timers in Intel VTune based profiling.

NEXUS

  • Minor bugfixes and improvements.

Known limitations

  • PySCF interface is preliminary. convert4qmc is updated, but manual entries are not yet provided. This will be improved in later versions. The interface is currently only for isolated molecular systems. A full periodic implementation is in progress.

  • Documentation, examples and tutorials are not yet consistent with the updated converter convert4qmc.

[3.3.0] - 2017-12-18

Notes

This release includes new methods, converter updates, and many optimizations, feature improvements, and bug fixes. It is a recommended update for all users.

QMCPACK updates

  • Support for finite difference linear response (FDLR) method and wavefunctions, developed and contributed by Nick Blunt and Eric Neuscamman, see Journal of Chemical Physics 147, 194101 (2017), https://doi.org/10.1063/1.4998197 and https://arxiv.org/abs/1707.09439 .
  • Major update to convert4qmc, conversion from GAMESS and other gaussian basis set codes. HDF5 output is now supported for large wavefunctions with -hdf5 option. Significantly improved example inputs *.qmc.in.xml.
  • Gaussian based trial wavefunctions now supported by structure of arrays implementation (ENABLE_SOA=1). A full reimplementation that will also support gaussians in periodic boundary conditions, e.g. from pyscf, is in progress.
  • Initialization of multideterminant wavefunctions improved for faster startup and lower memory usage. In practice this significantly raises the usable maximum number of determinants.
  • Maximum CPU time setting (maxcpusecs): QMC drivers will not start a new block if there is not enough estimated time remaining to complete the next block and gracefully shut down.
  • Homogeneous electron gas wavefunction support and tests.
  • New command line verbosity command line flag -verbosity. Output of QMCPACK will be overhauled over the next few releases to support low, high, and debug options, and also to significantly improve readability and utility.
  • Bugfix: Umrigar drift diffusion term is now consistent with the Umrigar small time step error algorithm with complex wavefunctions.
  • Bugfix: Momentum distribution is now correctly weighted and also correctly signed for twist averaging.
  • Renamed performance tests with atom and electron count.
  • Removed support for "buffering" of non-local pseudopotential wavefunction components during optimization (useBuffer setting) to reduce memory usage and for simplicity.
  • doxygen documentation for developer-level documentation of the code and file structure. Produced via make in qmcpack/doxygen. HTML currently published at http://docs.qmcpack.org/doxygen/doxy/
  • Many minor bug fixes and improved tests.

NEXUS

  • Improved postprocessing support for Quantum Espresso.
  • Various minor bug fixes.

Known issues and limitations

  • Documentation, examples and tutorials are not yet consistent with the updated converter convert4qmc.
  • Core functionality is largely compatible with ENABLE_SOA but some specialized wavefunctions and observables are not.
  • Use of GNU compilers with glibc 2.23 builds will crash due to a bug in libmvec of glibc. The glibc version can be verified by "ldd --version".

[3.2.0] - 2017-09-21

Notes

This release provides a significant speed increase for many calculations. A C++11 compiler is now required. It is a recommended update.

QMCPACK updates

  • Major speedup for calculations using spline wavefunctions via initial implementation of "Structure of Arrays" data layout and improved algorithms. Enabled via -DENABLE_SOA=1. Benefits all CPU architectures. Many runs are doubled in speed. Not yet available for Gaussian-basis sets or for all observables and QMC methods. See writeup in manual for guidance.
  • A compiler supporting C++11 is now required.
  • DMC respects MaxCPUSecs parameter and will gracefully shut down and not start a new block if there is not sufficient estimated time to complete it.
  • Checkpointing code rewritten for robustness and performance at scale. Parallel as well as serial HDF5 supported and autodetected.
  • Improved beta-release of AFQMC code and documentation.
  • Backflow documentation and optimization tips added.
  • Correlated sampling VMC drivers reactivated.
  • Added carbon graphite performance test similar to CORAL benchmark.
  • Improvements to CMake and CTest usage.
  • Build instructions for NERSC, ALCF, and OLCF machines updated.
  • Latest manual PDF now available at http://docs.qmcpack.org

NEXUS

  • Significantly improved manual entry for "qmca" analysis tool, the main recommended tool for statistical analysis of QMCPACK data.
  • Added time step fitting tool "qfit" for timestep extrapolation. Uses jack-knife statistical technique.
  • Improved density file postprocessing.
  • Support for Makov-Payne corrections.

[3.1.1] - 2017-08-01

Notes

This is a bugfix release and recommended update.

QMCPACK updates

  • Added numerical tolerance to check of jastrow cutoff and Wigner Seitz radius.
  • CMake correctly configures when MPI is not present.
  • Improved support for test coverage measurements.
  • Added unit tests for some estimators.

NEXUS

  • IPython compatible exit handling (from Duy Le)

[3.1.0] - 2017-06-21

Notes

This release incorporates an improved DMC equilibration scheme, numerous bugfixes, small improvements, and significantly improved testing. It is a recommended update.

QMCPACK updates

  • Improved population control during DMC equilibration. Reduces variance on larger runs.
  • Bugfix: Real valued wavefunction GPU code gave incorrect result for some non-gamma twists that could be made real, e.g. X point. Complex code (QMC_COMPLEX=1) was always correct.
  • All particle move VMC and DMC algorithms enabled, tests added.
  • Reptation Monte Carlo (RMC) enabled, tests added.
  • Significantly improved AFQMC implementation.
  • Added NiO based VMC and DMC performance tests and description in manual. Wavefunction files accessed via QMC_DATA.
  • Added DMC tests with locality and t-moves approximations.
  • Added AFQMC tests.
  • Added test of real space QMC restart capabilities.
  • Added tests for several estimators.
  • Added unit test for DMC walker propagation, effective core potentials, and OhmmsPETE.
  • To avoid filesystem limitations, QMC_SYMLINK_TEST_FILES can be set to symlink (1) or copy test files (0).
  • Fixed mixed precision Ceperley force evaluation.
  • Many updated tests to improve statistical reliability. Removed flux estimator from short tests because they were not reliable enough.
  • Tests that rely on non-standard python modules that are not available are skipped.
  • Error trap jastrow factors with cutoff radii larger than Wigner Seitz radius.
  • Bugfix: Prevent users from adding correlation terms on non-existing electron pairs, e.g. up-down correlation terms when only up-spin particles are present.
  • Support for measuring test coverage and performing coverage runs with cmake and ctest.
  • Support for GCC7 and IBM XL (non Blue Gene) compiler.
  • Support selecting GPU microarchitecture via -DCUDA_ARCH=sm_35(default).
  • SummitDev IBM Minsky build recipe (Power8 + NVIDIA Pascal P100 GPUs).
  • Significantly updated optimizer description in manual, including excited state optimization.
  • Added description of using Intel MKL with non-Intel compilers in manual.
  • Added description of MPIEXEC and MPIEXEC_NUMPROCS_FLAG to manual for systems where MPI runner is non-standard.
  • Updated labs with correct pseudopotentials, basis set files.
  • Many updated error messages and warnings.

Known problems

  • AFQMC without MKL will fail, e.g. short-afqmc-N2_vdz-4-1 test fails.

NEXUS updates

  • Improved selection algorithm to obtain optimally tiled supercells.
  • Support for parallel pw2qmcpack workflows.
  • Support for HPC resources at the Leibniz Supercomputing Center.
  • Better consistency checks for the Structure class.
  • Bugfix: forbid job bundling for simulations that depend on each other.
  • Bugfix: correctly select low spin polarization in primitive and tiled (net_spin="low" option).

[3.0.0] - 2017-01-30

Notes

We are adopting Semantic Versioning with this release. It is the first to be made from the git repository on GitHub, and the first named release since 2016-06-02 and subversion revision 6964.

A potentially severe bug is fixed for periodic wavefunctions in this version, in addition to many usability improvements and bugfixes. All users are strongly recommended to upgrade.

NEXUS updates are listed after QMCPACK updates.

QMCPACK updates

  • IMPORTANT BUGFIX: Real-valued wavefunction code would occasionally make a numerically unstable choice for constructing real-valued periodic wavefunctions, leading to large variances and poor energies. Algorithm for constructing wavefunctions improved.
  • Fully parallel pw2qmcpack.x for QE 5.3, enables conversion of large wavefunctions and use of same parallel setup as pw.x runs.
  • Full testing of Quantum Espresso workflows (pw.x -> pw2qmcpack.x -> qmcpack). Specify directory containing QE binaries via QE_BIN during configuration.
  • Added open boundary conditions tests using QE wavefunctions, as might be used for molecular work. Requires QE_BIN and computes trial wavefunction on the fly.
  • Added DMC, optimizer and additional system tests.
  • Added unit tests using the Catch framework.
  • Plane wave wavefunctions can be evaluated in plane waves, use "pw" as determinantset type. Slow, but useful for checking spline accuracy. Tests added.
  • Complex implementation on GPUs, supports arbitrary twists and complex phase wavefunctions as per CPU code.
  • Flux estimator correct for complex wavefunctions.
  • Mixed precision CPU implementation, activated via -DQMC_MIXED_PRECISION=1.
  • Double precision GPU implementation, complementing existing mixed precision implementation, activated via -DQMC_MIXED_PRECISION=0.
  • GAMESS CI converter improved.
  • C++11 detection and support.
  • Initial release of new optimizer, requires C++11 (contact Eric Neuscamman).
  • Initial release of orbital-based AFQMC code, requires C+11 and MKL (contact Miguel Morales).
  • Fine grained timers implemented, activated via -DENABLE_TIMERS=1.
  • Improved Intel math and vector math library support. MKL and MKL VML more easily supported with GCC as well as Intel compilers.
  • Many code updates to eliminate CLANG warnings.
  • Configure scripts, printed headers, manual updated for git. Git version printed during configure and on standard output.
  • Source files headers updated to consistently show UIUC/NCSA open source license and list development history.
  • Numerous manual updates.
  • Updated QMCPACK tutorial laboratories.
  • Many small bug fixes, improvements and optimizations.

NEXUS updates

  • General
    • Nexus output now tracks time instead of poll number.
    • Reported memory use now includes child processes.
  • Workflow generator
    • Major new capability to generate simple to complex workflows involving QE, VASP, and QMCPACK.
    • Aim is to allow single notebook/worksheet describing all simulation workflows needed in a project.
    • Users can succinctly create any subchain of the workflow: relax->scf->nscf->orbital_conv->qmc.
    • Additional elements can be added to workflow chains over time as needed.
    • Scans of structural parameters and input parameters at any level of the chain are possible.
    • No programming constructs are required (for/if, etc).
    • Directory substructure is automatically generated in the case of scans.
    • Native support for visualizing workflows via pydot is provided.
    • Documentation for this feature is pending.
  • Quantum Espresso workflows
    • Support for vdW functional input.
    • Fixes to SCF->NSCF workflows for QE 5.3.0+.
    • Support for automatic restarts of SCF runs.
    • Native support for workflows involving post-processing tools
    • pp.x, dos.x, bands.x, projwfc.x, cppp.x, pw_export.x supported.
    • Postprocessing and summary of Lowdin charge data from projwfc.x.
  • QMCPACK workflows
    • Fixes for QE/VASP structural relaxation -> QMCPACK workflows.
    • Fixed job bundling of twist averaged runs.
    • Support for partitioned sposet input.
  • Supercomputing environments
    • Native support for several supercomputing environments located at Sandia Nat. Labs.
  • Atomic structure manipulation
    • Ability to find optimal supercells, similar to getSupercell tool.
    • Robustness fixes to tiling operations.
  • Tools
  • qmca * Fix for twist averaging with user-provided weights.
  • qmcfit * New command line tool for jack-knife fitting of QMCPACK data. * Timestep extrapolation currently supported. * General binding/equation of state fitting pending.