282 commits

Author	SHA1	Message	Date
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
Ole Schütt	0c99ab9c74	Docker: Migrate ASAN test to CMake	2025-07-21 00:42:16 +02:00
Ole Schütt	f07d19c877	Docker: Add test for Phonopy	2025-07-17 00:06:18 +02:00
Ole Schütt	1105e6a98c	Docker: Migrate OpenMPI and Fedora tests to CMake	2025-07-16 23:02:42 +02:00
Matthias Krack	64419ea128	Fix (stabilize) Gromacs test	2025-07-10 11:22:33 +02:00
Matthias Krack	68ff919639	Fix local Spack build	2025-06-24 17:20:44 +02:00
Matthias Krack	3ec2d5fa32	Retrieve git commit SHA before script (#4254)	2025-06-19 07:53:44 +02:00
Ole Schütt	0977f2f4e1	Docker: Add error message for missing spack cache	2025-05-22 18:30:23 +02:00
Matthias Krack	349f45176d	Update profile name of 3rd party tests due to #4134	2025-04-12 13:26:51 +02:00
Ole Schütt	f43d9a9903	Docker: Fix misc test and pin python packages	2025-04-09 15:05:27 +02:00
Hans Pabst	fd493efaad	CMake: resolve inconsistencies with DBCSR (#4080)	2025-03-24 09:28:36 +01:00
Matthias Krack	89b733dd1d	Fix minimal regression test (#4093)	2025-03-23 07:14:19 +01:00
Matthias Krack	187c2c2c45	Re-add package mpi	2025-02-18 11:09:36 +01:00
Matthias Krack	798b731db4	Fix CP2K binary extension to be compliant with the aiida-cp2k plugin	2025-02-18 11:09:36 +01:00
Matthias Krack	99769ec4d1	Fix typo (slash at end of line)	2025-02-18 11:09:36 +01:00
Matthias Krack	df7a5c31cb	Partially revert #3992 and apply alternative fix	2025-02-17 15:07:22 +01:00
Matthias Krack	3a88bc4878	Switch version from ssmp to psmp for AiiDA and ASE tests ... Reason: cp2k.ssmp and cp2k.sdbg binaries are no longer built with MPI	2025-02-17 13:25:36 +01:00
Matthias Krack	9d37f364e8	Switch i-pi test from version ssmp to psmp ... Reason: cp2k.ssmp and cp2k.sdbg binaries are no longer built with MPI	2025-02-17 13:25:36 +01:00
Matthias Krack	edb8529057	Introduce another exception for GCC 8 test ... We will have to drop most likely the support for GCC 8 when moving to CMake.	2025-02-14 11:23:58 +01:00
Matthias Krack	10ff93e056	Split cmake build script ... Extract cmake command block and move it to a separate script in the cmake folder so that it can be used by different build scripts.	2025-02-11 12:14:28 +01:00
Rocco Meli	32c8241825	Enable sirius+libvdwxc builds with CMake and improve Spack environment	2025-02-07 22:15:07 +01:00
Rocco Meli	fb4ad8b658	Disentangle TrexIO and libgrpp tests and enable TrexIO in CI	2025-02-07 17:47:42 +01:00
Rocco Meli	2272ee6717	Enable PyTorch with CMake + Spack	2025-02-07 13:43:13 +01:00
Mathieu Taillefumier	fb5591eb30	[cmake] Add grpp and trexio dependencies	2025-02-05 12:32:56 +01:00
Rocco Meli	37d8b63e89	Add DeePMD support in CMake and enable it in CMake + toolchain CI	2025-02-03 21:20:54 +01:00
Taillefumier Mathieu	e4b9d1982b	[cmake] Enable hdf5 support in cmake ... Co-authored-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr> Co-authored-by: Rocco Meli <rocco.meli@cscs.ch>	2025-02-03 13:16:16 +01:00
Rocco Meli	62f6e6ce6e	Enable Sirius 7.6.1 with toolchain + CMake in CI	2025-02-03 12:28:53 +01:00
Ole Schütt	ceb21baebc	Docker: Skip SIRIUS in AiiDA test	2025-02-02 17:02:56 +01:00
Ole Schütt	83b56453e7	Docker: Move 3rd party tests to toolchain as they need libxc	2025-02-02 13:18:58 +01:00
Ole Schütt	b3eb23c664	Docker: Disable libxc for all Ubuntu based builds	2025-02-01 19:55:16 +01:00
Rocco Meli	a2ea924e12	Cleanup LibXC handling in CMake	2025-01-31 15:55:53 +01:00