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3346 commits

Author SHA1 Message Date
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
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
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
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
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
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
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
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
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
Matthias Krack
be0a27374c
Enable spack build with libgint (#5524) 2026-07-06 16:12:20 +02:00
SY Wang
0ff4726358
Toolchain: Drop obsolete --without-slurm for MPICH (#5535) 2026-07-06 11:13:08 +02:00
Ole Schütt
40fb6157bf
Docker: Disable PyTorch in generic toolchain tester (#5529) 2026-07-04 23:43:37 +02:00
SY Wang
f3e23541e8
Docker: Disable GauXC in generic toolchain tester (#5516) 2026-07-04 20:47:16 +02:00
SY Wang
b95687185d
Docker: Fix Intel testers (#5517) 2026-07-04 20:42:51 +02:00
Taillefumier Mathieu
f50e850e17
[cmake] Cleanup accross the entire build system (#5527) 
Co-authored-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr>
 2026-07-04 20:36:14 +02:00
Matthias Krack
3c90c97729
Apply ELPA patch from toolchain also in spack builds 2026-07-03 12:51:59 +02:00
Matthias Krack
a2d013d033
Remove obsolete dependency 2026-07-03 12:49:25 +02:00
HE Zilong
d275998fba
Precommit: check for CPASSERT(.FALSE.), and empty CPABORT() (#5491) 2026-07-03 12:09:01 +02:00
SY Wang
0a0a847578
Set OpenMPI default binding policy to none via environment variable (#5511) 2026-07-02 16:08:38 +02:00
Marcello Puligheddu
de7340f8be
PR for adding libGint to CP2K (#5446) 2026-07-02 14:30:11 +02:00
Matthias Krack
3a6a80ebfc
pytorch 2.12.0 -> 2.12.1 (#5507) 2026-07-02 12:20:55 +02:00
SY Wang
5976d25a45
Spack: Remove +dlaf from SIRIUS requirement (#5499) 2026-07-01 18:37:51 +02:00
SY Wang
906b8b3f0a
Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
SY Wang
701d1e8c46
[CMake] Make CP2K_USE_OPENPMD part of CP2K_USE_EVERYTHING 2026-07-01 16:37:23 +02:00
Matthias Krack
14b73dafd1
Add local spack recipe for libxstream (#5501) 2026-07-01 16:13:06 +02:00
Matthias Krack
eb4986017d
Update local spack recipe for libxsmm to v2.0.0 
This commit contains the following:

- Version synchronization of dbcsr and libxsmm
- Simplification of the local spack recipe
 2026-07-01 06:47:44 +00:00
SY Wang
0d88fc2a8e
Toolchain: Download libxsmm from cp2k.org (#5493) 2026-06-30 13:32:13 +02:00
SY Wang
faf9aae912
Toolchain: Update ELPA patch and libxsmm version (#5490) 2026-06-30 09:28:30 +02:00
Ole Schütt
1ee2fa6ca7
Toolchain: Download libxs, libxstream, and DBCSR from cp2k.org (#5485) 2026-06-29 13:44:50 +02:00
SY Wang
39eddeee7a
Toolchain: Update libxs* and DBCSR; fix CUDA/HIP package discovery (#5472) 2026-06-28 22:15:19 +02:00
Matthias Krack
871dbd59fb
Spack: Switch to dbcsr 2.10.0 (#5475) 2026-06-28 06:48:27 +02:00
Matthias Krack
38657c2321
Spack: switch to libxs 1.0.0 (#5474) 2026-06-27 22:26:19 +02:00
SY Wang
cf1540c906
Toolchain cleanup: Follow-up fix and enhancement (#5468) 2026-06-27 11:41:52 +02:00
SY Wang
b76ce4ef50
Toolchain cleanup: Remove unused flags (stage0-2) (#5463) 2026-06-26 12:17:11 +02:00
SY Wang
1e0ab71985
Docker: Improve Spack image build caching (#5462) 2026-06-25 16:28:47 +02:00