SY Wang
|
2a9776c2cd
|
Libxc 7.1.1 -> 7.1.2 (#5612)
|
2026-07-21 10:43:21 +02:00 |
|
xysun
|
a0df33dd6a
|
Add MACE support interface (#5580)
Co-authored-by: Ole Schütt <ole@schuett.name>
|
2026-07-20 23:42:41 +02:00 |
|
SY Wang
|
290501bb7f
|
Libxc 7.0.0 -> 7.1.1 (#5607)
|
2026-07-20 17:55:05 +02:00 |
|
Franz Pöschel
|
3d5583cc72
|
Revert custom GauXC patches (#5610)
|
2026-07-20 11:43:17 +02:00 |
|
Johann Potot.
|
a05d36a5d9
|
Test native SKALA chunk routing across SCF iterations (#5555)
Co-authored-by: Johann Pototschnig <j.pototschnig@hzdr.de>
|
2026-07-20 11:42:52 +02:00 |
|
SY Wang
|
f4d43ab54f
|
Test xTB/regtest-3-spglib requires tblite (#5606)
|
2026-07-20 09:47:51 +02:00 |
|
dependabot[bot]
|
9111030217
|
Bump torch from 2.11.0 to 2.13.0 in /tools/pao-ml (#5604)
Signed-off-by: dependabot[bot] <support@github.com>
Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
|
2026-07-17 23:04:52 +02:00 |
|
Franz Pöschel
|
be2d3823ac
|
GauXC caching: Cleanup (#5600)
Co-authored-by: AI Agent <ai-agent@localhost>
|
2026-07-17 14:44:52 +02:00 |
|
SY Wang
|
f6c0ee4712
|
Improve input keyword metadata rendering (#5569)
|
2026-07-17 14:34:23 +02:00 |
|
Jiacheng Xu
|
4ca962cc2c
|
CMake: Fix dependent option declarations (#5601)
|
2026-07-17 14:16:57 +02:00 |
|
SY Wang
|
8f16beb039
|
Move SCF MO k-point symmetry transform helper out of qs_wannier90 (#5598)
|
2026-07-17 14:14:45 +02:00 |
|
SY Wang
|
df8ab74de5
|
CMake: Move out-of-source builds requirement more ahead (#5585)
|
2026-07-17 13:05:07 +02:00 |
|
Frederick Stein
|
3caaa28e3b
|
Bump fortitude to version 0.9.0 and consider some of its new rules (#5597)
|
2026-07-17 08:19:44 +02:00 |
|
Franz Pöschel
|
39fe4c47c6
|
Gauxc object caching (#5340)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
Co-authored-by: Thomas Kuehne <kuehne88@users.noreply.github.com>
|
2026-07-15 13:48:13 +02:00 |
|
HE Zilong
|
ea663e99cf
|
Address issues #1498 and #4023 (#5588)
|
2026-07-15 13:35:03 +02:00 |
|
Ole Schütt
|
7a5c6862f4
|
Increase development version after 2026.2 release (#5593)
|
2026-07-15 13:25:49 +02:00 |
|
Dynamics of Condensed Matter
|
c92cc08b45
|
Fix TBLITE forces and stress for periodic k-point calculations (#5582)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-07-14 13:37:50 +02:00 |
|
Dynamics of Condensed Matter
|
97cfbf5b46
|
Fix Bloch phases for fully symmetry-reduced k-point grids (#5581)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-07-13 19:41:54 +02:00 |
|
Ole Schütt
|
668b9a7f8c
|
GLBOPT: Reduce output of tests (#5586)
|
2026-07-13 18:28:32 +02:00 |
|
Ole Schütt
|
c823c920aa
|
Increase tolerance of OH_NATIVE_GPW_PBE_UKS_REFERENCE.inp (#5587)
|
2026-07-13 18:27:48 +02:00 |
|
SY Wang
|
2c97d88377
|
(P)DOS: Restore default behavior of output data (#5564)
|
2026-07-13 16:22:13 +02:00 |
|
HE Zilong
|
d2d9c0e403
|
Docs: write build timstamp to page footer, link past releases in CP2K_INPUT, add acronyms, add notes about NaN/Inf, edit convergence.md (#5579)
|
2026-07-13 10:55:09 +02:00 |
|
SY Wang
|
7de47fd987
|
Remove unused beta routines and move digamma to mathlib (#5568)
|
2026-07-13 09:45:08 +02:00 |
|
SY Wang
|
d4bfb39614
|
Toolchain: Download ELPA and PLUMED from cp2k.org (#5583)
|
2026-07-12 17:35:05 +02:00 |
|
Matthias Krack
|
c835e6b7b6
|
Disable DLA-Future only with MPICH (#5578)
|
2026-07-11 16:53:23 +02:00 |
|
SY Wang
|
440cf4f012
|
CMake: Remove cmake_minimum_required from Config
|
2026-07-10 18:44:13 +00:00 |
|
Matthias Krack
|
113a7dbab1
|
Update local spack recipe for gauxc (#5574)
|
2026-07-10 18:09:11 +02:00 |
|
Ole Schütt
|
b2ac3daf86
|
PAO-ML: Add pao-diff.py tool (#5577)
|
2026-07-10 16:55:19 +02:00 |
|
Matthias Krack
|
e2d766a6da
|
Drop local spack recipe for dbcsr (#5576)
|
2026-07-10 16:14:53 +02:00 |
|
Matthias Krack
|
29578c7298
|
Sync CI dockerfiles (see #5462) (#5545)
|
2026-07-10 13:46:16 +02:00 |
|
Johann Potot.
|
a2edeeb2c6
|
small fix for correct energy printing in gfn (#5566)
Co-authored-by: Johann Pototschnig <j.pototschnig@hzdr.de>
|
2026-07-10 09:50:06 +02:00 |
|
Stefano Battaglia
|
ad1d558f05
|
refactor: Remove OneDFT branding from GauXC interface (#5563)
Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
|
2026-07-10 09:05:04 +02:00 |
|
HE Zilong
|
3c427e6f4d
|
Docs: add troubleshooting.md, convergence.md, CONTRIBUTING.md symbolic link, and contributions to changelog (#5522)
|
2026-07-10 08:59:09 +02:00 |
|
SY Wang
|
867b9852cc
|
toolchain/build_cp2k.sh: Always re-create build dir if not --rebuild-only (#5560)
|
2026-07-09 23:16:33 +02:00 |
|
Matthias Krack
|
61b9195a45
|
Drop local spack recipe for libfci (#5567)
|
2026-07-09 20:53:15 +02:00 |
|
Matthias Krack
|
b7af1c16c0
|
Simplify spack recipe for libfci (#5562)
|
2026-07-09 16:58:20 +02:00 |
|
Matthias Krack
|
f7216f7eed
|
Drop local spack recipes for elpa, exchcxx and gau2grid (#5561)
|
2026-07-09 12:13:12 +02:00 |
|
Matthias Krack
|
0ea840e1ab
|
Drop local spack recipe for IntegratorXX (#5558)
|
2026-07-09 09:14:13 +02:00 |
|
SY Wang
|
1b0cc9d292
|
Expose libcp2k C API procedures explicitly (#5557)
|
2026-07-08 16:08:32 +02:00 |
|
Taillefumier Mathieu
|
7909f53bfa
|
Make the grid gpu code less opaque (#5540)
Co-authored-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr>
|
2026-07-08 15:29:50 +02:00 |
|
Matthias Krack
|
39e6d08f13
|
Drop local spack recipe for libxs (#5556)
|
2026-07-08 15:18:04 +02:00 |
|
SY Wang
|
345b391c5e
|
make_cp2k.sh: Use Spack v1.2.0 (#5546)
|
2026-07-08 12:39:19 +02:00 |
|
SY Wang
|
cccb9b4cd4
|
Toolchain: PLUMED 2.10.1, ELPA 2026.02.002 (#5553)
|
2026-07-08 12:24:17 +02:00 |
|
Matthias Krack
|
6d68f17818
|
Update usage doc and version for make_cp2k.sh (#5543)
|
2026-07-08 11:06:37 +02:00 |
|
Matthias Krack
|
e9dba43327
|
elpa 2026.02.001 -> 2026.02.002 (spack) (#5554)
|
2026-07-08 10:58:30 +02:00 |
|
Matthias Krack
|
ffd91bc41a
|
plumed 2.10.0 -> 2.10.1 (bug fix release) (#5551)
|
2026-07-08 09:48:43 +02:00 |
|
Ole Schütt
|
dd9e322d3b
|
Fix conventions in libgint_wrapper.F (#5552)
|
2026-07-08 08:41:21 +02:00 |
|
Ole Schütt
|
f6e87dc039
|
CODEOWNERS: Add owners for post SCF methods (#5547)
|
2026-07-07 17:05:07 +02:00 |
|
Bibek Samal
|
1ae7fa728c
|
Fix perturbative SOC sign bug and molecular SOC path (#5513)
|
2026-07-07 11:53:22 +02:00 |
|
SY Wang
|
9ac08c90f1
|
Shorten New Pulay iteration label (#5544)
|
2026-07-07 11:51:59 +02:00 |
|