New QMCPACK release v3.0.0

Posted on Jan 31, 2017

QMCPACK v3.0.0 is released on GitHub.

Due to an important bugfix, this is a recommended update for all users. Download at https://github.com/QMCPACK/qmcpack/archive/v3.0.0.tar.gz

As indicated by the URLs, we have transitioned development to GitHub. We hope that this more open environment will facilitate additional collaborations and help improve QMCPACK as a science tool. See the code repository at https://github.com/QMCPACK/qmcpack and the wiki https://github.com/QMCPACK/qmcpack/wiki for information on contributing. Please be patient while we update the website and documentation to point to GitHub.

 

[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.