mirror of https://github.com/QMCPACK/qmcpack.git
268 lines
12 KiB
Markdown
268 lines
12 KiB
Markdown
# Change Log
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Notable changes to QMCPACK will be documented in this file.
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## [3.3.0] - 2017-12-18
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### Notes
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This release includes new methods, converter updates, and many
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optimizations, feature improvements, and bug fixes. It is a
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recommended update for all users.
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### QMCPACK updates
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* Support for finite difference linear response (FDLR) method and
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wavefunctions, developed and contributed by Nick Blunt and Eric
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Neuscamman, see Journal of Chemical Physics 147, 194101 (2017),
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https://doi.org/10.1063/1.4998197 and
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https://arxiv.org/abs/1707.09439 .
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* Major update to convert4qmc, conversion from GAMESS and other
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gaussian basis set codes. HDF5 output is now supported for large
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wavefunctions with -hdf5 option. Significantly improved example
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inputs \*.qmc.in.xml.
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* Gaussian based trial wavefunctions now supported by structure of
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arrays implementation (ENABLE_SOA=1). A full reimplementation that
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will also support gaussians in periodic boundary conditions, e.g.
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from pyscf, is in progress.
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* Initialization of multideterminant wavefunctions improved for faster
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startup and lower memory usage. In practice this significantly
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raises the usable maximum number of determinants.
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* Maximum CPU time setting (maxcpusecs): QMC drivers will not
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start a new block if there is not enough estimated time remaining to
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complete the next block and gracefully shut down.
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* Homogeneous electron gas wavefunction support and tests.
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* New command line verbosity command line flag -verbosity. Output of
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QMCPACK will be overhauled over the next few releases to
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support low, high, and debug options, and also to significantly improve
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readability and utility.
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* Bugfix: Umrigar drift diffusion term is now consistent with the
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Umrigar small time step error algorithm with complex wavefunctions.
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* Bugfix: Momentum distribution is now correctly weighted and also
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correctly signed for twist averaging.
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* Renamed performance tests with atom and electron count.
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* Removed support for "buffering" of non-local pseudopotential
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wavefunction components during optimization (useBuffer setting) to
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reduce memory usage and for simplicity.
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* doxygen documentation for developer-level documentation of the code
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and file structure. Produced via make in qmcpack/doxygen. HTML
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currently published at http://docs.qmcpack.org/doxygen/doxy/
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* Many minor bug fixes and improved tests.
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### NEXUS
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* Improved postprocessing support for Quantum Espresso.
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* Various minor bug fixes.
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### Known issues and limitations
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* Documentation, examples and tutorials are not yet consistent with
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the updated converter convert4qmc.
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* Core functionality is largely compatible with ENABLE_SOA but
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some specialized wavefunctions and observables are not.
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* Use of GNU compilers with glibc 2.23 builds will crash due to a bug
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in libmvec of glibc. The glibc version can be verified by
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"ldd --version".
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## [3.2.0] - 2017-09-21
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### Notes
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This release provides a significant speed increase for
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many calculations. A C++11 compiler is now required. It is a
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recommended update.
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### QMCPACK updates
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* Major speedup for calculations using spline wavefunctions via
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initial implementation of "Structure of Arrays" data layout and
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improved algorithms. Enabled via -DENABLE_SOA=1. Benefits all CPU
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architectures. Many runs are doubled in speed. Not yet available for
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Gaussian-basis sets or for all observables and QMC methods. See
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writeup in manual for guidance.
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* A compiler supporting C++11 is now required.
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* DMC respects MaxCPUSecs parameter and will gracefully shut down and
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not start a new block if there is not sufficient estimated time to
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complete it.
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* Checkpointing code rewritten for robustness and performance at scale.
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Parallel as well as serial HDF5 supported and autodetected.
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* Improved beta-release of AFQMC code and documentation.
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* Backflow documentation and optimization tips added.
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* Correlated sampling VMC drivers reactivated.
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* Added carbon graphite performance test similar to CORAL benchmark.
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* Improvements to CMake and CTest usage.
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* Build instructions for NERSC, ALCF, and OLCF machines updated.
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* Latest manual PDF now available at http://docs.qmcpack.org
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### NEXUS
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* Significantly improved manual entry for "qmca" analysis tool, the
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main recommended tool for statistical analysis of QMCPACK data.
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* Added time step fitting tool "qfit" for timestep extrapolation. Uses
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jack-knife statistical technique.
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* Improved density file postprocessing.
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* Support for Makov-Payne corrections.
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## [3.1.1] - 2017-08-01
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### Notes
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This is a bugfix release and recommended update.
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### QMCPACK updates
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* Added numerical tolerance to check of jastrow cutoff and Wigner Seitz
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radius.
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* CMake correctly configures when MPI is not present.
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* Improved support for test coverage measurements.
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* Added unit tests for some estimators.
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### NEXUS
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* IPython compatible exit handling (from Duy Le)
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## [3.1.0] - 2017-06-21
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### Notes
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This release incorporates an improved DMC equilibration scheme,
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numerous bugfixes, small improvements, and significantly improved
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testing. It is a recommended update.
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### QMCPACK updates
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* Improved population control during DMC equilibration. Reduces variance on larger runs.
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* 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.
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* All particle move VMC and DMC algorithms enabled, tests added.
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* Reptation Monte Carlo (RMC) enabled, tests added.
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* Significantly improved AFQMC implementation.
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* Added NiO based VMC and DMC performance tests and description in manual. Wavefunction files accessed via QMC_DATA.
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* Added DMC tests with locality and t-moves approximations.
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* Added AFQMC tests.
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* Added test of real space QMC restart capabilities.
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* Added tests for several estimators.
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* Added unit test for DMC walker propagation, effective core potentials, and OhmmsPETE.
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* To avoid filesystem limitations, QMC_SYMLINK_TEST_FILES can be set to symlink (1) or copy test files (0).
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* Fixed mixed precision Ceperley force evaluation.
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* Many updated tests to improve statistical reliability. Removed flux estimator from short tests because they were not reliable enough.
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* Tests that rely on non-standard python modules that are not available are skipped.
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* Error trap jastrow factors with cutoff radii larger than Wigner Seitz radius.
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* 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.
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* Support for measuring test coverage and performing coverage runs with cmake and ctest.
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* Support for GCC7 and IBM XL (non Blue Gene) compiler.
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* Support selecting GPU microarchitecture via -DCUDA_ARCH=sm_35(default).
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* SummitDev IBM Minsky build recipe (Power8 + NVIDIA Pascal P100 GPUs).
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* Significantly updated optimizer description in manual, including excited state optimization.
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* Added description of using Intel MKL with non-Intel compilers in manual.
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* Added description of MPIEXEC and MPIEXEC_NUMPROCS_FLAG to manual for systems where MPI runner is non-standard.
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* Updated labs with correct pseudopotentials, basis set files.
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* Many updated error messages and warnings.
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### Known problems
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* AFQMC without MKL will fail, e.g. short-afqmc-N2_vdz-4-1 test fails.
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### NEXUS updates
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* Improved selection algorithm to obtain optimally tiled supercells.
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* Support for parallel pw2qmcpack workflows.
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* Support for HPC resources at the Leibniz Supercomputing Center.
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* Better consistency checks for the Structure class.
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* Bugfix: forbid job bundling for simulations that depend on each other.
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* Bugfix: correctly select low spin polarization in primitive and tiled (net_spin="low" option).
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## [3.0.0] - 2017-01-30
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### Notes
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We are adopting [Semantic Versioning](http://semver.org) with this
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release. It is the first to be made from the git repository on GitHub,
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and the first named release since 2016-06-02 and subversion
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revision 6964.
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A potentially severe bug is fixed for periodic wavefunctions in this version,
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in addition to many usability improvements and bugfixes. All users are
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strongly recommended to upgrade.
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NEXUS updates are listed after QMCPACK updates.
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### QMCPACK updates
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* IMPORTANT BUGFIX: Real-valued wavefunction code would occasionally make a numerically
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unstable choice for constructing real-valued periodic wavefunctions, leading to
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large variances and poor energies. Algorithm for constructing
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wavefunctions improved.
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* Fully parallel pw2qmcpack.x for QE 5.3, enables conversion of large
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wavefunctions and use of same parallel setup as pw.x runs.
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* Full testing of Quantum Espresso workflows (pw.x -> pw2qmcpack.x ->
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qmcpack). Specify directory containing QE binaries via QE_BIN during configuration.
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* Added open boundary conditions tests using QE wavefunctions,
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as might be used for molecular work. Requires QE_BIN and computes
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trial wavefunction on the fly.
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* Added DMC, optimizer and additional system tests.
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* Added unit tests using the Catch framework.
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* Plane wave wavefunctions can be evaluated in plane waves, use "pw"
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as determinantset type. Slow, but useful for checking spline accuracy. Tests added.
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* Complex implementation on GPUs, supports arbitrary twists and
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complex phase wavefunctions as per CPU code.
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* Flux estimator correct for complex wavefunctions.
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* Mixed precision CPU implementation, activated via -DQMC_MIXED_PRECISION=1.
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* Double precision GPU implementation, complementing existing
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mixed precision implementation, activated via -DQMC_MIXED_PRECISION=0.
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* GAMESS CI converter improved.
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* C++11 detection and support.
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* Initial release of new optimizer, requires C++11 (contact Eric Neuscamman).
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* Initial release of orbital-based AFQMC code, requires C+11 and MKL (contact Miguel Morales).
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* Fine grained timers implemented, activated via -DENABLE_TIMERS=1.
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* Improved Intel math and vector math library support. MKL and MKL VML more easily
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supported with GCC as well as Intel compilers.
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* Many code updates to eliminate CLANG warnings.
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* Configure scripts, printed headers, manual updated for git. Git
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version printed during configure and on standard output.
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* Source files headers updated to consistently show UIUC/NCSA open source
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license and list development history.
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* Numerous manual updates.
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* Updated QMCPACK tutorial laboratories.
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* Many small bug fixes, improvements and optimizations.
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### NEXUS updates
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* General
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* Nexus output now tracks time instead of poll number.
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* Reported memory use now includes child processes.
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* Workflow generator
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* Major new capability to generate simple to complex workflows involving QE, VASP, and QMCPACK.
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* Aim is to allow single notebook/worksheet describing all simulation workflows needed in a project.
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* Users can succinctly create any subchain of the workflow: relax->scf->nscf->orbital_conv->qmc.
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* Additional elements can be added to workflow chains over time as needed.
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* Scans of structural parameters and input parameters at any level of the chain are possible.
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* No programming constructs are required (for/if, etc).
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* Directory substructure is automatically generated in the case of scans.
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* Native support for visualizing workflows via pydot is provided.
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* Documentation for this feature is pending.
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* Quantum Espresso workflows
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* Support for vdW functional input.
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* Fixes to SCF->NSCF workflows for QE 5.3.0+.
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* Support for automatic restarts of SCF runs.
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* Native support for workflows involving post-processing tools
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* pp.x, dos.x, bands.x, projwfc.x, cppp.x, pw_export.x supported.
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* Postprocessing and summary of Lowdin charge data from projwfc.x.
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* QMCPACK workflows
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* Fixes for QE/VASP structural relaxation -> QMCPACK workflows.
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* Fixed job bundling of twist averaged runs.
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* Support for partitioned sposet input.
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* Supercomputing environments
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* Native support for several supercomputing environments located at Sandia Nat. Labs.
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* Atomic structure manipulation
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* Ability to find optimal supercells, similar to getSupercell tool.
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* Robustness fixes to tiling operations.
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* Tools
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* qmca
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* Fix for twist averaging with user-provided weights.
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* qmcfit
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* New command line tool for jack-knife fitting of QMCPACK data.
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* Timestep extrapolation currently supported.
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* General binding/equation of state fitting pending.
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