SY Wang
88ac9fdbaa
tblite v0.7.0 and trexio v2.6.1 ( #5591 )
2026-07-28 10:07:24 +02:00
Jiacheng Xu
71c3ab0c0b
build: drop UCC requirement for cuSOLVERMp 0.7+ ( #5618 )
2026-07-24 11:35:44 +02:00
SY Wang
263dc54b7d
CMake: Drop manual default setting of CMAKE_INSTALL_LIBDIR to follow GNUInstallDirs rule ( #5617 )
2026-07-22 11:40:05 +02:00
SY Wang
2a9776c2cd
Libxc 7.1.1 -> 7.1.2 ( #5612 )
2026-07-21 10:43:21 +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
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
d4bfb39614
Toolchain: Download ELPA and PLUMED from cp2k.org ( #5583 )
2026-07-12 17:35:05 +02:00
Stefano Battaglia
ad1d558f05
refactor: Remove OneDFT branding from GauXC interface ( #5563 )
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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
SY Wang
cccb9b4cd4
Toolchain: PLUMED 2.10.1, ELPA 2026.02.002 ( #5553 )
2026-07-08 12:24:17 +02:00
SY Wang
0ff4726358
Toolchain: Drop obsolete --without-slurm for MPICH ( #5535 )
2026-07-06 11:13:08 +02:00
SY Wang
b95687185d
Docker: Fix Intel testers ( #5517 )
2026-07-04 20:42:51 +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
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
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
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
02e5e7c6ee
Toolchain cleanup: Remove unused flags (stage3-6) ( #5459 )
2026-06-25 16:27:58 +02:00
SY Wang
c04ca93c7f
Toolchain cleanup: Remove unused flags (stage7-9) ( #5447 )
2026-06-25 11:23:37 +02:00
SY Wang
4af04f499e
toolchain/build_cp2k.sh: Write module environment to cp2k_env if exists ( #5456 )
2026-06-25 10:12:55 +02:00
SY Wang
f3f9c0959e
Toolchain: Move libFCI installation to stage7 ( #5442 )
2026-06-24 13:27:56 +02:00
SY Wang
5fdc47cff4
Toolchain: Add Eigen3 and Remove FindLibint2.cmake ( #5427 )
2026-06-23 21:49:03 +02:00
SY Wang
adc2cbe104
Use pdbg for Rawhide tester ( #5419 )
2026-06-22 13:28:55 +02:00
SY Wang
12598fa817
Toolchain: Block installation of pre-built libtorch for MKL path ( #5424 )
2026-06-22 12:12:00 +02:00
SY Wang
3223761494
Update libxs* dependencies ( #5404 )
2026-06-19 16:18:04 +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
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
Dynamics of Condensed Matter
4cf809f41f
Enable optional GauXC CUTLASS toolchain builds ( #5374 )
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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-06-08 15:59:23 -06:00
Hans Pabst
2e4a83415a
Reintegrate with LIBXS, LIBXSTREAM, and LIBXSMM ( #5343 )
...
* LIBXS (https://libxs.readthedocs.io/ ) foundational library.
- Implements SMMs with different JIT providers, e.g., MKL-JIT.
- LIBXSMM only provides kernels (reg. upstream version).
* LIBXSTREAM (https://libxstream.readthedocs.io/ ).
- Revised OpenCL backend now formally separate.
* CMake and Toolchain
- Eliminated mkl_sequential/mkl_gnu_thread mismatch.
- Toolchain adjusted for libxs/libxstream/libxsmm.
- Case-insensitive CP2K_USE_ACCEL.
DBCSR originally wanted lower case.
This is to harmonize with DBCSR.
- Allow CP2K's FYPP to be used for DBCSR.
This enables DBCSR Tarball versions.
* Regenerated all Docker recipes.
- This make FYPP available for DBCSR build.
- This enables DBCSR Tarball versions.
2026-06-05 20:23:52 +02:00
SY Wang
06f838dc4a
Toolchain: Revise default behaviors ( #5347 )
2026-06-04 17:25:12 +02:00
SY Wang
db060cbc84
Toolchain: lammps-pace (ACE) 2023.11.25.fix2 -> 2025.12.4.p1 ( #5320 )
2026-05-31 14:37:26 +02:00
Ole Schütt
2d9c73baf3
Toolchain: Download tblite from cp2k.org ( #5322 )
2026-05-31 14:36:45 +02:00
SY Wang
18dd494853
toolchain/build_cp2k.sh: Improve logging and add "--rebuild-only" flag ( #5294 )
2026-05-27 11:00:22 +02:00
Franz Pöschel
7641cd99dd
Follow up GauXC: Remove patch from GauXC installation ( #5266 )
2026-05-24 23:51:40 +02:00
Dynamics of Condensed Matter
b8318cf64b
Follow up GauXC/SKALA integration after #5084 ( #5244 )
...
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-05-19 16:05:06 +02:00
Franz Pöschel
1dd88fb0fa
[WIP] Skala functional via GauXC for XC energy evaluation using deep learning models ( #5084 )
...
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-05-18 18:37:12 +02:00
SY Wang
52dc25883c
Toolchain: Fix CMAKE_INSTALL_LIBDIR and adjust hints ( #5224 )
2026-05-17 09:49:26 +02:00
SY Wang
c22e5003df
Toolchain: tblite 0.5.0 -> 0.6.0 ( #5215 )
2026-05-16 21:05:06 +02:00
Dynamics of Condensed Matter
c523002d91
Add LibFCI active-space solver ( #5167 )
...
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-05-12 19:36:10 +02:00
SY Wang
6f9c336789
toolchain/build_cp2k.sh: Fix reading "--install-all" ( #5158 )
2026-05-09 16:19:33 +02:00
SY Wang
92364bbe53
toolchain/build_cp2k.sh: Enable debug building ( #5146 )
2026-05-07 14:03:08 +02:00
Dynamics of Condensed Matter
ce370e297b
Update DFTD4/simple-dftd3 toolchain patches
2026-05-07 10:05:37 +02:00
SY Wang
c29306b3a8
Toolchain: dftd4 4.1.1 -> 4.2.0 ( #5141 )
2026-05-06 21:33:20 +02:00
