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Changelog for v3.15.0
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Paul Kent
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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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## [3.15.0] - 2022-9-29
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- Minimum CUDA version increased to 11.0 [\#3957](https://github.com/QMCPACK/qmcpack/pull/3957)
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- Legacy CUDA implementation of wavefunction optimization feature removed [\#3984](https://github.com/QMCPACK/qmcpack/pull/3984)
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This is a recommended release for all users. There are many quality of life
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improvements, bugfixes throughout the application, and updates to the associated
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testing. Thanks to everyone who reported an issue or suggested an improvements.
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The QMCPACK developers are working to make the performance portable "batched
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drivers" the default in an upcoming version. These support execution on CPUs and
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multiple GPU architectures with high performance. Most standard QMC calculations
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and many obsevables are already supported. Because some changes to the input
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files will be required, we recommend trying these drivers now and reporting any
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issues.
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* Important bug fix to excited states in splines when spin-up/down sets are
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built from the same spin species and occupation is specified on the first sposet
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[\#4158](https://github.com/QMCPACK/qmcpack/pull/4158)
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* The Quantum ESPRESSO converter, pw2qmcpack is now supported via a plugin
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activated via -DQE_ENABLE_PLUGINS=pw2qmcpack on the QE CMake configure line, see
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https://qmcpack.readthedocs.io/en/develop/installation.html#quantum-espresso-7-0
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. It is expected to be automatically compatible with new versions of QE.
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* Substantial improvements to the performance portable / batched implementation.
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Using LLVM 15.0, high performance production calculations can be performed on
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NVIDIA GPUs for several wavefunction types. As introduced in v3.14.0, the
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optional project data input parameter `driver_version` specifies whether legacy
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or batched drivers are used. In future versions of QMCPACK this tag will be
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required to avoid ambiguity and allow e.g. the batched VMC driver to be obtained
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via `vmc` in addition to `vmc_batch`. See
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https://qmcpack.readthedocs.io/en/develop/methods.html#transition-from-classic-drivers
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* Non-local pseudopotential energy contributions are consistently included in the
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objective function used for optimization, improving convergence and achievable wavefunction quality
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e.g. [\#4177](https://github.com/QMCPACK/qmcpack/pull/4177)
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* Support for multi-step wavefunction optimization, specifying different
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parameter sets to be frozen at each step.
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[\#4169](https://github.com/QMCPACK/qmcpack/pull/4169)
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* Parameter filtration during optimization based on statistical uncertainties
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[\#4126](https://github.com/QMCPACK/qmcpack/pull/4126)
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* Support for 2D HEG calculations (e.g. [\#4084](https://github.com/QMCPACK/qmcpack/pull/4084) )
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* Pseudopotential non-local channel can be specified in input [\#4032](https://github.com/QMCPACK/qmcpack/pull/4032)
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* Use of deprecated CUDA texture API removed for greater compatibility [\#4022](https://github.com/QMCPACK/qmcpack/pull/4022)
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* Optimization has been removed from the legacy CUDA code. New calculations
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needing GPU support should use the batched drivers and their GPU capabilities
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for optimization. [\#4138](https://github.com/QMCPACK/qmcpack/pull/4138)
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* Initial version of determinant update in SYCL for Intel archictectures (e.g.
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[\#4118](https://github.com/QMCPACK/qmcpack/pull/4118) )
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* Updated walker counts in several of the performance tests. Due to the changed
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but more representative workloads, new performance timings should not be
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compared with older runs (e.g. [\4112](https://github.com/QMCPACK/qmcpack/pull/4112) )
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* Maximum system sizes run in the performance tests can be specified in CMake
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via QMC_PERFORMANCE_NIO_MAX_ATOMS, QMC_PERFORMANCE_C_GRAPHITE_MAX_ATOMS, and
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QMC_PERFORMANCE_C_MOLECULE_MAX_ATOMS (e.g. [\#4134](https://github.com/QMCPACK/qmcpack/pull/4134) )
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* Readability refinements in the output, e.g. [\#4149](https://github.com/QMCPACK/qmcpack/pull/4149)
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* UHF/UKS support in PySCF converter [\#4089](https://github.com/QMCPACK/qmcpack/pull/4089)
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* Example installation scripts for more machines placed in config directory, including Archer2, and Polaris.
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* Many improvements in testing including additional tests, better reliability, and bug fixes.
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* Minimum version of CMake is now v3.17.0 for CPU builds. For GPU builds, more
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recent versions may be required. Use of the latest CMake version is generally
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recommended.
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* Minimum CUDA version is 11.0 [\#3957](https://github.com/QMCPACK/qmcpack/pull/3957)
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* Minimum version of GCC is now v9.
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### Nexus
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* Nexus: update to current batched driver style
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[\#4246](https://github.com/QMCPACK/qmcpack/pull/4246)
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* Nexus: add override_vp_parameters element
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[\#4245](https://github.com/QMCPACK/qmcpack/pull/4245)
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* Nexus: fix convert4qmc hdf5 issue
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[\#4243](https://github.com/QMCPACK/qmcpack/pull/4243)
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* Nexus: extend angular channels for pseudopotentials up to l_max=21
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[\#4148](https://github.com/QMCPACK/qmcpack/pull/4148)
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* Nexus: Pass PYTHONPATH recorded at cmake step to nxs-test to ensure tests run
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[\#3935](https://github.com/QMCPACK/qmcpack/pull/3935)
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* Nexus: Support for VASP keywords to version 6.3
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[\#4056](https://github.com/QMCPACK/qmcpack/pull/4056)
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* Nexus: Adding docs for limiting the number of simultaneously submitted jobs to
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a queue [\#4133](https://github.com/QMCPACK/qmcpack/pull/4133)
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## [3.14.0] - 2022-04-06
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@ -15,20 +112,20 @@ while offering more functionality, such as three body Jastrow functions. Develop
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users about the new version and will prioritize developments based on comments received. A new driver\_version switch is
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introduced, currently optional, to disambiguate between the versions and their inputs.
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- New global driver\_version switch to select between batched and legacy codes. This will become a required input tag in the next major release series of QMCPACK, but remains optional in 3.x versions [\#3897](https://github.com/QMCPACK/qmcpack/pull/3897)
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- Optimization of block sizes in GPU offload kernels [\#3910](https://github.com/QMCPACK/qmcpack/pull/3910)
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- GPU Offload of one-body Jastrow ratio calculation in pseudopotential evaluation [\#3905](https://github.com/QMCPACK/qmcpack/pull/3905)
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- GPU Offload of some Coulomb potential evaluations [\#3842](https://github.com/QMCPACK/qmcpack/pull/3842)
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- Partial GPU offload of multideterminant evaluation e.g. [\#3892](https://github.com/QMCPACK/qmcpack/pull/3892)
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- Increased performance via more selective distance table computation [\#3846](https://github.com/QMCPACK/qmcpack/pull/3846)
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- Improved performance on AMD GPUs via rocSOLVER integration [\#3756](https://github.com/QMCPACK/qmcpack/issues/3756)
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- HIP build options shown in output [\#3919](https://github.com/QMCPACK/qmcpack/pull/3919)
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- Documentation improvements, particularly relating to installation.
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- Various bug fixes and ongoing cleanup.
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* New global driver\_version switch to select between batched and legacy codes. This will become a required input tag in the next major release series of QMCPACK, but remains optional in 3.x versions [\#3897](https://github.com/QMCPACK/qmcpack/pull/3897)
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* Optimization of block sizes in GPU offload kernels [\#3910](https://github.com/QMCPACK/qmcpack/pull/3910)
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* GPU Offload of one-body Jastrow ratio calculation in pseudopotential evaluation [\#3905](https://github.com/QMCPACK/qmcpack/pull/3905)
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* GPU Offload of some Coulomb potential evaluations [\#3842](https://github.com/QMCPACK/qmcpack/pull/3842)
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* Partial GPU offload of multideterminant evaluation e.g. [\#3892](https://github.com/QMCPACK/qmcpack/pull/3892)
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* Increased performance via more selective distance table computation [\#3846](https://github.com/QMCPACK/qmcpack/pull/3846)
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* Improved performance on AMD GPUs via rocSOLVER integration [\#3756](https://github.com/QMCPACK/qmcpack/issues/3756)
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* HIP build options shown in output [\#3919](https://github.com/QMCPACK/qmcpack/pull/3919)
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* Documentation improvements, particularly relating to installation.
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* Various bug fixes and ongoing cleanup.
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### NEXUS
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- Nexus: proper use of max\_seconds in legacy drivers [\#3877](https://github.com/QMCPACK/qmcpack/pull/3877)
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* Nexus: proper use of max\_seconds in legacy drivers [\#3877](https://github.com/QMCPACK/qmcpack/pull/3877)
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## [3.13.0] - 2022-02-16
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