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2 | 2 |
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3 | 3 | Notable changes to QMCPACK are documented in this file.
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4 | 4 |
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5 |
| -## [Unreleased] |
| 5 | +## [4.0.0] - 2025-02-05 |
6 | 6 |
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7 |
| -Unreleased updates include an important change in the default driver behavior, significantly expanded GPU support including fully |
| 7 | +This major release includes an important change in the default driver behavior, significantly expanded GPU support including fully |
8 | 8 | GPU accelerated LCAO/Gaussian-basis set wavefunction support for both molecular and solid-state systems, improved GPU configuration
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9 |
| -options, a new fast spin-orbit implementation based on exact spin integration, a stochastic reconfiguration based wavefunction |
10 |
| -optimizer for large parameter sets, expanded implementation of the determinant localization (DLA) approach, self-healing, and a new |
11 |
| -walker logging capability among many others. All users and developers are encouraged to check the extensive list of updates. |
| 9 | +options, a new fast spin-orbit implementation based on exact spin integration, a stochastic reconfiguration-based wavefunction |
| 10 | +optimizer for large parameter sets, self-healing wavefunction optimization, expanded implementation of the determinant localization (DLA) |
| 11 | +approach, and a new walker logging capability among many others. High-performance CPU execution is fully supported on laptops through |
| 12 | +to the largest CPU clusters. High-performance GPU execution on NVIDIA, Intel, and AMD GPUs is also fully supported on single GPUs up to |
| 13 | +the largest supercomputers. All users and developers are encouraged to check the extensive list of updates. In most cases small updates |
| 14 | +to old input files will be required to run with v4.0.0, which now also checks inputs more strictly for validity. NEXUS workflow scripts will |
| 15 | +need the least amount of changes. See the sections "QMCPACK's Performance Portable Implementation" and "Updating input files for batched |
| 16 | +drivers" in the manual, e.g., https://qmcpack.readthedocs.io/en/develop/performance_portable.html |
12 | 17 |
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13 | 18 | * IMPORTANT: the default drivers are now the batched versions in both QMCPACK and NEXUS. As detailed in the user guide, small
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14 | 19 | updates may be needed to inputs for the new batched versions. In addition to performance portable CPU and GPU support, the new
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