312 commits

Author	SHA1	Message	Date
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) ... Co-authored-by: Ole Schütt <ole@schuett.name>	2026-07-20 23:42:41 +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
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	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
Ole Schütt	ee34242743	Docker: Move to Phonopy main branch (#5285)	2026-05-26 00:02:17 +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) ... 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) ... 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) ... 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) ... 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
Ole Schütt	8b341f7d8e	Docker: Switch manual to pdbg (#5074)	2026-04-18 21:57:16 +02:00
Ole Schütt	25be7e468a	benchmarks: Add QS_reference for water different functionals (#5058)	2026-04-13 18:04:53 +02:00
SY Wang	1a3cdd10ab	PAO-ML: Resolve conflicts in Misc testing (#5015)	2026-03-30 11:25:09 +02:00
SY Wang	5a6802b4bc	Toolchain: OpenMPI 5.0.9 -> 5.0.10 (#4995)	2026-03-24 10:00:35 +01:00
Ole Schütt	f04c6cb9c2	precommit: Add helpful message (#4888)	2026-02-27 16:43:22 +01:00
Ole Schütt	4e03334606	precommit: Update Python packages and re-format	2026-02-24 17:11:52 +01:00
SY Wang	52b94d0137	CMake: Make "require out-of-source builds" valid (#4876)	2026-02-24 12:06:05 +01:00
Ole Schütt	7c2fd9f766	PAO-ML: Split samples into training and validation set	2026-02-08 18:37:33 +01:00
Ole Schütt	425d944692	Docker: Reduce output after build failure	2026-01-26 13:35:32 +01:00
Ole Schütt	ac5e2791ec	Docker: Plot total times of benchmarks	2026-01-02 13:37:07 +01:00
Ole Schütt	ca6acaeee7	Docker: Re-enable --keepalive and --flagslow	2026-01-01 22:31:26 +01:00
Ole Schütt	d710185059	Docker: Cleanup after Makefile removal	2025-12-27 17:45:13 +01:00
BelizSertcan	4672866f5b	Vibronic spectroscopy post-processing tools	2025-12-10 18:16:03 +01:00
Ole Schütt	c469d76320	Docker: Upgrade Python packages of misc test	2025-12-04 22:59:29 +01:00
Ole Schütt	0e6a057b38	Docker: Migrate conventions test to CMake	2025-12-04 09:25:20 +01:00
Ole Schütt	421338ca7d	Docker: Remove duplicate install_dbcsr.sh script	2025-12-02 17:17:45 +01:00
Ole Schütt	e2508df7e6	Docker: Migrate HIP build test to CMake	2025-11-29 12:05:50 +01:00
Ole Schütt	8dd14c0b2b	Fix CMake builds with SpLA and CUDA	2025-10-23 22:13:22 +02:00
Hans Pabst	0ce55f53af	Revert "Performance: show total time as part if the title" ... This reverts commit f5d0261ccb.	2025-10-23 12:38:03 +02:00
Ole Schütt	e1f948e013	Docker: Enable SpLA GEMM offloading for CMake CUDA builds	2025-10-22 22:48:49 +02:00
Hans Pabst	f5d0261ccb	Performance: show total time as part if the title ... - Related to #4503.	2025-10-22 20:37:09 +02:00
Ole Schütt	8f947f7b13	Docker: Remove Makefile from tests without build	2025-10-20 11:26:59 +02:00
Ole Schütt	602a6f7074	Docker: Migrate performace tests to CMake	2025-10-07 19:55:04 +02:00
Ole Schütt	e966546746	PAO-ML: Migrate to NequIP framework	2025-10-01 16:25:41 +02:00
Ole Schütt	42dac4a844	Docker: Fix coverage test	2025-07-25 14:14:18 +02:00
Ole Schütt	8e43b5cd4d	Docker: Migrate arm64 test to CMake	2025-07-24 21:30:40 +02:00
Ole Schütt	665dafcec4	Docker: Simplify generate_dockerfiles.py	2025-07-24 15:48:42 +02:00
Ole Schütt	aaa8291090	Docker: Migrate manual test to CMake	2025-07-24 15:48:42 +02:00
Ole Schütt	a99a1edcfd	Docker: Migrate coverage test to CMake	2025-07-24 15:48:42 +02:00