Jonas Hänseroth
8e6f22232b
Fix unix socket prefix - Make UNIX socket prefix configurable via DRIVER%PREFIX ( #5559 )
2026-07-24 11:33:43 +02:00
xysun
a0df33dd6a
Add MACE support interface ( #5580 )
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Co-authored-by: Ole Schütt <ole@schuett.name>
2026-07-20 23:42:41 +02:00
SY Wang
345b391c5e
make_cp2k.sh: Use Spack v1.2.0 ( #5546 )
2026-07-08 12:39:19 +02:00
Matthias Krack
be0a27374c
Enable spack build with libgint ( #5524 )
2026-07-06 16:12:20 +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
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
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
1e0ab71985
Docker: Improve Spack image build caching ( #5462 )
2026-06-25 16:28:47 +02:00
SY Wang
60d41ebace
Docker: Remove Spack profile from cmake_cp2k.sh ( #5436 )
2026-06-23 21:46:09 +02:00
Ole Schütt
06a6a83eab
Relocate cmake_cp2k.sh and test matcher classes ( #5433 )
2026-06-23 13:28:58 +02:00
SY Wang
adc2cbe104
Use pdbg for Rawhide tester ( #5419 )
2026-06-22 13:28:55 +02:00
Matthias Krack
47a39399f3
Disable libtorch with GCC 10 ( #5420 )
2026-06-22 10:18:52 +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
0c205b2296
Docker: Use debug build for minimal test to detect unused args ( #5413 )
2026-06-20 17:34:13 +02:00
SY Wang
85b8a9b49c
Attempt to fix CMake and toolchain behavior regarding LibXS path ( #5365 )
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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
Matthias Krack
4738a5a401
Switch opensuse tester to GCC 13 ( #5368 )
2026-06-07 08:26:01 +02:00
Hans Pabst
2e4a83415a
Reintegrate with LIBXS, LIBXSTREAM, and LIBXSMM ( #5343 )
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* 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
7c237e455b
Install SIRIUS for CUDA testers ( #5355 )
2026-06-05 13:25:58 +02:00
Ole Schütt
8dea62cad1
Reorganize dashboard and reduce Spack testing cadence ( #5344 )
2026-06-03 23:47:56 +02:00
Ole Schütt
f06fd7fe03
Docker: Disable GauXC for toolchain ARM builds ( #5327 )
2026-05-31 20:15:46 +02:00
Ole Schütt
a7cc81a68e
Drop support for GCC 8 ( #5290 )
2026-05-26 10:44:04 +02:00
Ole Schütt
ee34242743
Docker: Move to Phonopy main branch ( #5285 )
2026-05-26 00:02:17 +02:00
Matthias Krack
5a6c0a78a3
Revise static build ( #5261 )
2026-05-22 15:05:42 +02:00
Matthias Krack
0eb17dafdc
Update spack tester for OpenSUSE: 15.6 -> 16.0 ( #5252 )
2026-05-19 21:38:18 +02:00
Matthias Krack
8452982c9b
Rename spack psmp tester and add new gcc 16 tester ( #5239 )
2026-05-19 13:08:07 +02:00
SY Wang
ea7c263a32
Spack docker tester: Restore cache setup and access via host endpoint ( #5236 )
2026-05-18 16:41:25 +02:00
Ole Schütt
4d809f8023
Docker: Migrate test to Phonopy v4 ( #5235 )
2026-05-18 15:07:45 +02:00
Dynamics of Condensed Matter
52b5bac6eb
Test installed CP2K CMake package config ( #5231 )
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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-05-18 09:08:48 +02:00
Dynamics of Condensed Matter
358cae4de3
Fix Wannier90 k-point export path for symmetry-reconstructed SCF MOs ( #5233 )
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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-05-17 22:20:32 +02:00
Dynamics of Condensed Matter
daf821cd15
Reuse symmetry-reduced SCF MOs in the Wannier90 k-point export (H. Mirhosseini)
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Reuse symmetry-reduced SCF MOs in the Wannier90 k-point export.
2026-05-17 18:30:20 +02:00
Dynamics of Condensed Matter
16ac5b65f8
Move SCF k-point dipoles to qs_moments ( #5222 )
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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-05-17 17:15:16 +02:00
SY Wang
8ba4bd1763
Spack docker tester: Use a dedicated cache network instead of host ( #5218 )
2026-05-17 17:14:54 +02:00
SY Wang
bb9ae24f89
Docker: Use Ubuntu 26.04 for toolchain testings ( #5210 )
2026-05-17 11:15:00 +02:00
Ole Schütt
3d3abc6804
Dashboard: Remove defunct regtest survey ( #5220 )
2026-05-16 21:41:12 +02:00
Ole Schütt
37a23bdd17
Docker: Upgrade python packages ( #5172 )
2026-05-12 13:31:01 +02:00
Ole Schütt
49c4bc4af3
Docker: Reduce number of pinned python packages ( #5171 )
2026-05-12 11:44:33 +02:00
Matthias Krack
4104e3fc41
Use base image ubuntu 26.04 and gcc 14 as default for the spack tester ( #5154 )
2026-05-09 21:45:11 +02:00
SY Wang
9781f732f4
Add Fedora Rawhide toolchain tester ( #5148 )
2026-05-08 22:50:12 +02:00
Matthias Krack
59927b9229
make_cp2k.sh: Introduce --use_cache flag ( #5149 )
2026-05-08 09:59:03 +02:00
Matthias Krack
6f80f8717e
Prepend ERROR to failure message ( #5113 )
2026-04-28 21:34:07 +02:00
Matthias Krack
02a6ce975b
Finalise image even if tests failed ( #5110 )
2026-04-28 11:48:05 +02:00
Matthias Krack
fcf49867ac
Add spack OpenMPI debug tester (pdbg) ( #5104 )
2026-04-28 10:03:02 +02:00
SY Wang
3a22a26910
Toolchain SIRIUS ( #5098 )
2026-04-26 22:07:14 +02:00
SY Wang
f577188f47
Toolchain: Replace "scripts/generate_cmake_options.sh" with "build_cp2k.sh" ( #5080 )
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Co-authored-by: HE Zilong <159878975+he-zilong@users.noreply.github.com>
2026-04-26 12:40:37 +02:00
Matthias Krack
7ab56ede36
Fix type mismatch
2026-04-25 09:43:56 +02:00
