Skip to content

Commit 43c7277

Browse files
committed
Update changelog for 4.0.0
1 parent ab73400 commit 43c7277

File tree

1 file changed

+10
-5
lines changed

1 file changed

+10
-5
lines changed

CHANGELOG.md

+10-5
Original file line numberDiff line numberDiff line change
@@ -2,13 +2,18 @@
22

33
Notable changes to QMCPACK are documented in this file.
44

5-
## [Unreleased]
5+
## [4.0.0] - 2025-02-05
66

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
88
GPU accelerated LCAO/Gaussian-basis set wavefunction support for both molecular and solid-state systems, improved GPU configuration
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
1217

1318
* IMPORTANT: the default drivers are now the batched versions in both QMCPACK and NEXUS. As detailed in the user guide, small
1419
updates may be needed to inputs for the new batched versions. In addition to performance portable CPU and GPU support, the new

0 commit comments

Comments
 (0)