Announcements

News and events about QMCPACK

New QMCPACK release v3.0.0

Posted on Jan 31, 2017 in Announcements | Comments Off on New QMCPACK release v3.0.0

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...

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New Quantum Espresso to QMCPACK converter pw2qmcpack

Posted on Sep 6, 2016 in Announcements | Comments Off on New Quantum Espresso to QMCPACK converter pw2qmcpack

A new fully parallelized version of pw2qmcpack is included in the development version (svn). This is an important capability improvement since there now should be no memory/file size limits influencing what can be run in QMCPACK. Previously Quantum Espresso could have difficulty in some cases reading and writing large files. See the Google Groups posting for full information: https://groups.google.com/forum/#!topic/qmcpack/YR0ff1Km5Qg Additionally, a complete set of tests have been added that run Quantum Espresso, convert the wavefunctions, run QMCPACK, and verify the result. These improvements will be part of the next release, but if you encounter difficulties converting large wavefunctions we encourage trying the development version. Thanks to Ye Luo at Argonne for this...

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New QMCPACK release, rev 6964, 2 June 2016

Posted on Jun 2, 2016 in Announcements | Comments Off on New QMCPACK release, rev 6964, 2 June 2016

Ahead of the QMCPACK workshop we have released a new version. It is downloadable at http://qmcpack.org/downloads/releases. Of particular note, this version includes training materials and an initial pseudopotential database, with all the BFD potentials provided in several format.

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Updated QMCPACK manual

Posted on May 31, 2016 in Announcements | Comments Off on Updated QMCPACK manual

A continuously updated version of the new QMCPACK manual is at https://svn.qmcpack.org/svn/trunk/manual/qmcpack_manual.pdf This new manual attempts to merge many of the previously separate documents into a single reference. There are still gaps, but we would encourage everyone to refer to this new document first. In particular, the getting started and installation guide are fully updated and should be much easier to follow. We’ll add an HTML version in future. If you have any requests for manual content or updates please contact a developer or post on the QMCPACK Google group. The older documents about QMCPACK remain accessible at...

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New QMCPACK release, rev 6854, 4 April 2016

Posted on Apr 5, 2016 in Announcements | Comments Off on New QMCPACK release, rev 6854, 4 April 2016

We have released a new version of QMCPACK. It is downloadable at http://qmcpack.org/downloads/releases The new version includes new features, significant upgrades to NEXUS, a reworked build system, testing, and a preview of the in-progress QMCPACK manual. Quantum Espresso 5.3 is also directly supported.  

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QMC Workshop June 5-10, 2016, Urbana Illinois

Posted on Dec 23, 2015 in Announcements, Project Highlights | Comments Off on QMC Workshop June 5-10, 2016, Urbana Illinois

We are pleased to again offer a workshop introducing fundamentals of Quantum Monte Carlo, recent applications and developments, as well as lab-based training in the use of QMCPACK. We are particularly interested in participants that are planning to use zero temperature continuum quantum Monte Carlo in their research, whether students, postdocs, or staff/professor. Collaboration between the QMCPACK developers and participants after the conclusion of the workshop is encouraged. Full details are at the workshop registration site http://mcc.illinois.edu/workshops/qmc/ The final application deadline is March 28. This workshop is a successor to the 2014 QMC training held at Argonne National...

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