262 commits

Author	SHA1	Message	Date
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
Rocco Meli	35f4375abe	enable libsmeagol in Spack build	2025-01-31 14:15:25 +01:00
Rocco Meli	4e1a1e240b	Add CMake support for libsmeagol	2025-01-29 17:56:23 +01:00
Rocco Meli	6bc67c85af	Enable DFTD4 with CMake CI build (Spack)	2025-01-28 14:55:04 +01:00
Matthias Krack	ae6f7bfca4	Extend Toolchain/CMake build script (no container)	2025-01-27 22:03:10 +01:00
Ole Schütt	2b6cf0497c	Docker: Fix OpenMP performance test	2025-01-26 13:55:52 +01:00
Rocco Meli	e7f16d931a	comment	2025-01-25 18:50:39 +01:00
Rocco Meli	5cd8c6e69c	enable more dependencies	2025-01-25 18:50:39 +01:00
Ole Schütt	66f2d5c54d	CMake: Remove support for QUIP and PEXSI	2025-01-19 09:33:31 +01:00
Ole Schütt	3a13a223a2	Docker: Migrate psmp test to CMake	2025-01-18 12:34:20 +01:00
Rocco Meli	66f0e5ff5d	fix libtorch	2025-01-17 20:43:47 +01:00
Rocco Meli	343e2d28e9	Enable COSMA, ELPA, libVORI, PLUMED, SIRIUS, SPLA in CMake + Spack CI build	2025-01-17 16:44:50 +01:00
Rocco Meli	3cfc7bce31	libxsmm	2025-01-17 11:37:48 +01:00
Ole Schütt	1e46fa001c	PAO-ML: Stabilize test and add TZV2P basis set	2025-01-08 22:43:56 +01:00
Ole Schütt	9f0ae1801a	PAO-ML: Add scripts for training an equivariant model	2025-01-07 23:16:10 +01:00
Rocco Meli	8512fd5998	DLA-Future complex eigensolvers	2024-12-17 15:09:03 +01:00
Alfio Lazzaro	5911e7763f	Update DBCSR	2024-12-11 13:44:25 +01:00
Zbigniew Jędrzejewski-Szmek	52376581b9	Avoid unnecessary temporary list in one more place	2024-11-18 09:51:01 -08:00
Matthias Krack	48cc69b9ac	Get AiiDA tests working again (except one test)	2024-11-06 19:29:42 +01:00
Ole Schütt	c75b9cced4	Docker: Make AiiDA test less broken	2024-11-06 00:13:02 +01:00
Ole Schütt	2fc5bdf080	Docker: Fix ASE, i-Pi, and AiiDA tests	2024-08-22 21:49:47 +02:00