From c75d734d7022da7fab8e3ed020959eb524774653 Mon Sep 17 00:00:00 2001 From: SY Wang Date: Sun, 5 Jul 2026 02:30:46 +0800 Subject: [PATCH] Docs: Release Notes {part, draft} (#5526) --- docs/changelog.md | 39 ++++++++++++++++++++++++++++++++++++--- 1 file changed, 36 insertions(+), 3 deletions(-) diff --git a/docs/changelog.md b/docs/changelog.md index ea887a4bd0..9ff7f33d69 100644 --- a/docs/changelog.md +++ b/docs/changelog.md @@ -4,15 +4,48 @@ ### New Features -- TODO +- DFT+U with k-points for Mulliken methods ([#4855](https://github.com/cp2k/cp2k/pull/4855)) +- Lowdin population analysis for k-points ([#5045](https://github.com/cp2k/cp2k/pull/5045)) +- Wavefunction extrapolation for k-point calculations + ([#4884](https://github.com/cp2k/cp2k/pull/4884), [#4943](https://github.com/cp2k/cp2k/pull/4943), + [#4949](https://github.com/cp2k/cp2k/pull/4949), [#5219](https://github.com/cp2k/cp2k/pull/5219)) +- GExt wavefunction extrapolation ([#5043](https://github.com/cp2k/cp2k/pull/5043), + [#5229](https://github.com/cp2k/cp2k/pull/5229)) +- Adaptively Compressed Exchange (ACE) option to the HFX/ADMM ground-state path + ([#5238](https://github.com/cp2k/cp2k/pull/5238)) +- Alternative smearing methods ([#4958](https://github.com/cp2k/cp2k/pull/4958)) +- DOS/PDOS with broadened output and k-point projections + ([#5287](https://github.com/cp2k/cp2k/pull/5287), + [#5299](https://github.com/cp2k/cp2k/pull/5299),) +- K-point symmetry reduction ([#5123](https://github.com/cp2k/cp2k/pull/5123), + [#5152](https://github.com/cp2k/cp2k/pull/5152), [#5165](https://github.com/cp2k/cp2k/pull/5165), + [#5173](https://github.com/cp2k/cp2k/pull/5173)) +- **TODO** + +### New Libraries + +- Add openPMD output, including scientific metadata support + ([#4058](https://github.com/cp2k/cp2k/pull/4058), [#4931](https://github.com/cp2k/cp2k/pull/4931), + [#4942](https://github.com/cp2k/cp2k/pull/4942), [#5096](https://github.com/cp2k/cp2k/pull/5096)) +- GauXC/Skala models ([#5084](https://github.com/cp2k/cp2k/pull/5084)) +- LibFCI active-space solver ([#5167](https://github.com/cp2k/cp2k/pull/5167)) +- Reintegrate with LIBXS, LIBXSTREAM, and LIBXSMM ([#5343](https://github.com/cp2k/cp2k/pull/5343)) +- Add libGint for Hartree–Fock exchange with CUDA acceleration + ([#5446](https://github.com/cp2k/cp2k/pull/5446)) +- **TODO** ### Breaking Changes -- TODO +- Remove &MOTION/&CELL_OPT/TYPE; cell optimizations now always use DIRECT_CELL_OPT + ([#5257](https://github.com/cp2k/cp2k/pull/5257)) +- Drop support for GCC 8 ([#5290](https://github.com/cp2k/cp2k/pull/5290)) +- Refactor DOS/PDOS input section ([#5326](https://github.com/cp2k/cp2k/pull/5326)) +- **TODO** ### Fixes -- TODO +- Fix issues in the native DFT-D4 implementation. ([#5030](https://github.com/cp2k/cp2k/pull/5030)) +- **TODO** ______________________________________________________________________