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CHANGELOG.md
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CHANGELOG.md
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Notable changes to QMCPACK are documented in this file.
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## [Unreleased]
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### Notes
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This release includes Quantum Espresso v6.4.1 support, new examples
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for adding wavefunctions and Jastrow functions, and many updates the
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AFQMC code functionality. Additionally, all the updated scripts and
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functionality utilized during the [2019 QMCPACK
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workshop](https://github.com/QMCPACK/qmcpack_workshop_2019) are
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provided; this link also includes several new tutorials. A large
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number of feature refinements, bugfixes, testing improvements and
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source code cleanup have also been performed.
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* Quantum Espresso v6.4.1 support [\#1732](https://github.com/QMCPACK/qmcpack/pull/1732).
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* New tutorial for adding a simple wavefunction (He) [\#1621](https://github.com/QMCPACK/qmcpack/pull/1621).
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* New tutorial and capability for adding Jastrow functors from symbolic expressions written in Python [\#1557](https://github.com/QMCPACK/qmcpack/pull/1557).
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* [Updated compiler and library support policy](https://github.com/QMCPACK/qmcpack#prerequisites), and matching testing. We aim to support open source compilers and
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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.
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* Many updates to AFQMC code to support more compilers and libraries.
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* Newly expanded deterministic test set should now pass on all platforms and be usable as an.
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installation check. Recommend to run "ctest -L deterministic" after building QMCPACK.
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* AFQMC code now only reads HDF5 format data to improve I/O performance and storage utilization.
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* K-point AFQMC code usable in production (e.g. bug fix [\#1524](https://github.com/QMCPACK/qmcpack/pull/1524)).
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* Updated AFQMC workflow scripts for interfacing with PySCF.
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* Faster initial cusp correction calculation for all-electron calculations, e.g. [\#1643](https://github.com/QMCPACK/qmcpack/pull/1643).
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* Improved stability of cusp correction calculation [\#1594](https://github.com/QMCPACK/qmcpack/pull/1594).
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* New short-ranged e-n Jastrow [\#1680](https://github.com/QMCPACK/qmcpack/pull/1680).
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* Substantially faster 1-body reduced density matrix (1DRDM) estimator [\#1672](https://github.com/QMCPACK/qmcpack/pull/1672).
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* Performance tests added for LCAO code and Gaussian basis sets [\#1639](https://github.com/QMCPACK/qmcpack/pull/1639).
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* Reduced configuration output by default. Use -DQMC_VERBOSE_CONFIGURATION=1 on CMake line for greater detail.
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* Partial support for forces in LCAO basis e.g. [\#1559](https://github.com/QMCPACK/qmcpack/pull/1559). See details given at
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2019 QMCPACK Workshop and in manual.
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* Improved human-readable Jastrow output [\#1525](https://github.com/QMCPACK/qmcpack/pull/1525).
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* Improved MPI implementation. QMCPACK is now compatible with OpenMPI v4.
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* Majority of the manual has being professionally edited.
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### Known bugs
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See [list of open bugs](https://github.com/QMCPACK/qmcpack/issues?q=is%3Aissue+is%3Aopen+label%3Abug).
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* There is a general problem with MVAPICH2 involving aligned memory allocations that will cause
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QMCPACK to crash if MVAPICH is compiled using defaults. See [\#1703](https://github.com/QMCPACK/qmcpack/issues/1703) for details and workaround.
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### NEXUS
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* Examples added of PySCF molecular and solid-state workflows [\#1552](https://github.com/QMCPACK/qmcpack/pull/1552).
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* Update support for Quantum Package 2.0 [\#1538](https://github.com/QMCPACK/qmcpack/pull/1538).
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* Support for additional machines including SuperMUC-NG [\#1665](https://github.com/QMCPACK/qmcpack/pull/1665).
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* Support for ghost atoms [\#1653](https://github.com/QMCPACK/qmcpack/pull/1653).
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* Update outdated cubic specifier to alat for QE [\#1642](https://github.com/QMCPACK/qmcpack/pull/1642).
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* K-point grids are symmetrized with spglib [\#1544](https://github.com/QMCPACK/qmcpack/pull/1544).
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* Bundling of jobs at NERSC [\#1748](https://github.com/QMCPACK/qmcpack/pull/1748).
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## [3.7.0] - 2019-03-29
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### Notes
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