diff --git a/CHANGELOG.md b/CHANGELOG.md index efadb4c22..4704a2043 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -2,6 +2,59 @@ Notable changes to QMCPACK are documented in this file. +## [Unreleased] + +### Notes + +This release includes Quantum Espresso v6.4.1 support, new examples +for adding wavefunctions and Jastrow functions, and many updates the +AFQMC code functionality. Additionally, all the updated scripts and +functionality utilized during the [2019 QMCPACK +workshop](https://github.com/QMCPACK/qmcpack_workshop_2019) 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](https://github.com/QMCPACK/qmcpack/pull/1732). +* New tutorial for adding a simple wavefunction (He) [\#1621](https://github.com/QMCPACK/qmcpack/pull/1621). +* New tutorial and capability for adding Jastrow functors from symbolic expressions written in Python [\#1557](https://github.com/QMCPACK/qmcpack/pull/1557). +* [Updated compiler and library support policy](https://github.com/QMCPACK/qmcpack#prerequisites), 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](https://github.com/QMCPACK/qmcpack/pull/1524)). +* Updated AFQMC workflow scripts for interfacing with PySCF. +* Faster initial cusp correction calculation for all-electron calculations, e.g. [\#1643](https://github.com/QMCPACK/qmcpack/pull/1643). +* Improved stability of cusp correction calculation [\#1594](https://github.com/QMCPACK/qmcpack/pull/1594). +* New short-ranged e-n Jastrow [\#1680](https://github.com/QMCPACK/qmcpack/pull/1680). +* Substantially faster 1-body reduced density matrix (1DRDM) estimator [\#1672](https://github.com/QMCPACK/qmcpack/pull/1672). +* Performance tests added for LCAO code and Gaussian basis sets [\#1639](https://github.com/QMCPACK/qmcpack/pull/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](https://github.com/QMCPACK/qmcpack/pull/1559). See details given at + 2019 QMCPACK Workshop and in manual. +* Improved human-readable Jastrow output [\#1525](https://github.com/QMCPACK/qmcpack/pull/1525). +* Improved MPI implementation. QMCPACK is now compatible with OpenMPI v4. +* Majority of the manual has being professionally edited. + +### Known bugs + +See [list of open bugs](https://github.com/QMCPACK/qmcpack/issues?q=is%3Aissue+is%3Aopen+label%3Abug). + +* 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](https://github.com/QMCPACK/qmcpack/issues/1703) for details and workaround. + +### NEXUS + +* Examples added of PySCF molecular and solid-state workflows [\#1552](https://github.com/QMCPACK/qmcpack/pull/1552). +* Update support for Quantum Package 2.0 [\#1538](https://github.com/QMCPACK/qmcpack/pull/1538). +* Support for additional machines including SuperMUC-NG [\#1665](https://github.com/QMCPACK/qmcpack/pull/1665). +* Support for ghost atoms [\#1653](https://github.com/QMCPACK/qmcpack/pull/1653). +* Update outdated cubic specifier to alat for QE [\#1642](https://github.com/QMCPACK/qmcpack/pull/1642). +* K-point grids are symmetrized with spglib [\#1544](https://github.com/QMCPACK/qmcpack/pull/1544). +* Bundling of jobs at NERSC [\#1748](https://github.com/QMCPACK/qmcpack/pull/1748). + ## [3.7.0] - 2019-03-29 ### Notes