Matthias Krack
|
e6ecf3375d
|
Add prerequisite for dlaf test folder (#5423)
|
2026-06-22 11:31:55 +02:00 |
|
Matthias Krack
|
47a39399f3
|
Disable libtorch with GCC 10 (#5420)
|
2026-06-22 10:18:52 +02:00 |
|
Matthias Krack
|
561f47539b
|
Update CSCS CI tester (#5415)
|
2026-06-21 07:39:04 +02:00 |
|
SY Wang
|
948aa9e1c1
|
Docker [Spack]: Default to system GCC and enable Rawhide ssmp testing (#5409)
|
2026-06-20 23:47:26 +02:00 |
|
Ole Schütt
|
c5e43a80a8
|
Grid: Fix CUDA build (#5416)
|
2026-06-20 19:10:57 +02:00 |
|
Ole Schütt
|
0c205b2296
|
Docker: Use debug build for minimal test to detect unused args (#5413)
|
2026-06-20 17:34:13 +02:00 |
|
Ole Schütt
|
50bd97db99
|
Fix conventions in qs_dispersion_s_dftd3.F and floquet_utils.F (#5414)
|
2026-06-20 16:58:15 +02:00 |
|
Johann Potot.
|
6250c82c2d
|
small fixes for D2/D3 (#5398)
Co-authored-by: Johann Pototschnig <j.pototschnig@hzdr.de>
|
2026-06-19 16:51:28 +02:00 |
|
HE Zilong
|
204dd8f0e1
|
Fix an erroneous loop size from #5395 (#5410)
|
2026-06-19 16:27:27 +02:00 |
|
SY Wang
|
3223761494
|
Update libxs* dependencies (#5404)
|
2026-06-19 16:18:04 +02:00 |
|
SY Wang
|
285cf9bdaf
|
OFFLOAD: Restore internal host mempool for LIBXS builds (#5406)
|
2026-06-19 16:16:21 +02:00 |
|
SY Wang
|
9ca34697db
|
Improve CP2K CMake package metadata exports (#5400)
|
2026-06-17 11:56:47 +02:00 |
|
Matthias Krack
|
c28f603b59
|
Remove -v flag from example (#5403)
|
2026-06-16 22:46:16 +02:00 |
|
SY Wang
|
25eb499bcb
|
Toolchain: Speed up ELPA and GauXC installation (#5402)
|
2026-06-16 11:37:02 +02:00 |
|
SY Wang
|
4d701726f9
|
Toolchain: Print categorized configuration summary (#5397)
|
2026-06-15 10:59:06 +02:00 |
|
Dynamics of Condensed Matter
|
9a1f30adbb
|
Support periodic native SKALA stress, k-points, and NLCC (#5394)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-06-15 05:44:06 +02:00 |
|
HE Zilong
|
785b9d9b63
|
Vibrational analysis: formats, notes and hessian output before mass weighting (#5395)
|
2026-06-14 23:13:04 +02:00 |
|
HE Zilong
|
3631906f04
|
Two small patches for extxyz output (#5396)
|
2026-06-14 13:29:45 +02:00 |
|
Johann Potot.
|
cf453c1872
|
error_type from wrong file (#5393)
Co-authored-by: Johann Pototschnig <j.pototschnig@hzdr.de>
|
2026-06-14 12:47:59 +02:00 |
|
Max Graml
|
b0342986ae
|
RIRS: fix bounds of grids for geometries with mixed atom kinds (#5391)
Co-authored-by: Claude <noreply@anthropic.com>
|
2026-06-14 12:47:27 +02:00 |
|
Shridhar Shanbhag
|
f9604532c0
|
Floquet physics (#5380)
|
2026-06-14 12:46:35 +02:00 |
|
SY Wang
|
74766aa487
|
Update conventions suppression (#5388)
|
2026-06-14 12:11:20 +02:00 |
|
SY Wang
|
85b8a9b49c
|
Attempt to fix CMake and toolchain behavior regarding LibXS path (#5365)
Co-authored-by: Taillefumier Mathieu <29380261+mtaillefumier@users.noreply.github.com>
Co-authored-by: Hans Pabst <hans.pabst@intel.com>
|
2026-06-13 14:58:02 +02:00 |
|
Vahideh Alizadeh
|
9dda3dd524
|
update xTB documentation (#5383)
|
2026-06-12 17:39:13 -06:00 |
|
HE Zilong
|
bd24f0ace7
|
Vibrational analysis: reduce width of data field (rework #4922) (#5387)
|
2026-06-12 16:38:25 +02:00 |
|
Matthias Krack
|
3154efc870
|
Revise Spack recipes for Gau2Grid and IntegratorXX (#5390)
|
2026-06-12 15:26:19 +02:00 |
|
SY Wang
|
1425815bee
|
Add documentation of MO output (#5370)
|
2026-06-12 15:06:33 +02:00 |
|
HE Zilong
|
3d922ff5b6
|
NEB: revamp output (#5382)
|
2026-06-12 11:41:51 +02:00 |
|
Matthias Krack
|
20ea36f044
|
Enable CUDA for py-torch in spack recipe (#5386)
|
2026-06-12 10:35:35 +02:00 |
|
Johann Potot.
|
424e1d4d46
|
Jvp d3 library (#5346)
Co-authored-by: Johann Pototschnig <j.pototschnig@hzdr.de>
|
2026-06-11 16:29:35 +02:00 |
|
Matthias Krack
|
a90b72f5f7
|
Add cuda_arch propagation to GauXC spack recipe (#5384)
|
2026-06-10 15:47:25 +02:00 |
|
Matthias Krack
|
64e569e4f4
|
Revise spack recipe for Exchcxx (#5381)
|
2026-06-09 22:09:37 +02:00 |
|
Matthias Krack
|
e2123eace2
|
Fix truncation warning in __shfl_down_sync mask (#5379)
|
2026-06-09 13:17:39 +02:00 |
|
HE Zilong
|
f5ef6ceffd
|
Two small patches for cell_methods.F and particle_methods.F (#5378)
|
2026-06-09 13:04:29 +02:00 |
|
Dynamics of Condensed Matter
|
4cf809f41f
|
Enable optional GauXC CUTLASS toolchain builds (#5374)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-06-08 15:59:23 -06:00 |
|
Dynamics of Condensed Matter
|
475236acc4
|
Update UZH basis sets and pseudopotentials (#5376)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-06-08 15:58:02 -06:00 |
|
SY Wang
|
cb2e80cfb6
|
RPM-build: Temporarily disable SMM backend until LibXS is provided in Fedora repo (#5373)
|
2026-06-08 17:47:24 +02:00 |
|
Matthias Krack
|
7b1171f5d6
|
Add fully developed CP2K spack recipe for GauXC (#5375)
|
2026-06-08 15:31:40 +02:00 |
|
Dynamics of Condensed Matter
|
be2ee82e43
|
Improve native SKALA CUDA routing and Torch execution (#5362)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-06-07 18:06:57 -06:00 |
|
Dynamics of Condensed Matter
|
45836a5605
|
Expose GauXC OneDFT GPU runtime controls (#5363)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-06-07 17:00:19 -06:00 |
|
Dynamics of Condensed Matter
|
aa8e65b1e0
|
Fix dashboard code regressions (#5361)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-06-07 16:57:56 -06:00 |
|
Ole Schütt
|
87942b8d46
|
Docs: Add fragment links and note about citation keys to syntax cheat sheet (#5372)
|
2026-06-07 16:46:02 +02:00 |
|
Matthias Krack
|
9c2e77385f
|
Add NOT APPLE condition to linker option guard (#5369)
|
2026-06-07 14:41:19 +02:00 |
|
Shridhar Shanbhag
|
c6fe882990
|
DOS section explicit required and added new unit for electric field (#5349)
|
2026-06-07 14:06:45 +02:00 |
|
HE Zilong
|
b4b5edf373
|
Expand documentation on MD and opt; add "Foreword and FAQ" (#5337)
|
2026-06-07 13:35:41 +02:00 |
|
HE Zilong
|
5f41a9ca5d
|
Add a few DFT-D3 functional parameters (#5329)
|
2026-06-07 10:53:29 +02:00 |
|
Matthias Krack
|
4738a5a401
|
Switch opensuse tester to GCC 13 (#5368)
|
2026-06-07 08:26:01 +02:00 |
|
SY Wang
|
dccd4e42be
|
Drop complex magnitude matching and use absolute values for k-point moment tests (#5364)
|
2026-06-06 23:40:05 +02:00 |
|
Matthias Krack
|
f229b202dd
|
Add local spack recipe for libxs (#5366)
|
2026-06-06 23:20:56 +02:00 |
|
Dynamics of Condensed Matter
|
2254d362dc
|
Restrict PTB UZH basis aliases to matching q values (#5367)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
|
2026-06-06 20:40:16 +02:00 |
|