218 commits

Author	SHA1	Message	Date
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
Ole Schütt	44379fe016	Tests: Adopt do_regtest.py for CMake builds	2024-08-21 22:42:27 +02:00
Ole Schütt	6eaca959c0	Docker: Upgrade to DBCSR 2.7.0	2024-08-21 13:14:18 +02:00
Ole Schütt	9a20f053d1	Move prettify into precommit folder and inline fprettify submodule	2024-08-04 12:45:16 +02:00
Ole Schütt	549678dcdd	Docs: Move bibliography formatting logic to Python	2024-07-13 17:00:27 +02:00
Ole Schütt	5b092d775b	Docs: Use built-in xml-parser instead of lxml library	2024-07-01 20:53:43 +02:00
Ole Schütt	4eca575c91	Docs: Pin versions of python packages	2024-07-01 11:35:50 +02:00
Ole Schütt	a391c5a87d	Docs: Add performance tips to README	2024-06-17 22:58:10 +02:00
FurstPlattner	cd6f6b909c	Add i–PI server functionality	2024-06-17 21:56:29 +02:00
Ole Schütt	1525b05187	Docker: Fix i386 test	2024-05-22 20:56:03 +02:00
Ole Schütt	c5411e048c	Docker: Migrate ssmp test to CMake	2024-05-15 13:28:13 +02:00
Ole Schütt	3ae08ec09e	Docker: Add libxsmm and spglib to Ubuntu based tests	2024-05-15 12:16:47 +02:00
Ole Schütt	f30e229226	Docker: Migrate ASE, AiiDA, i-PI, and Gromacs tests to CMake	2024-05-10 14:01:57 +02:00
Ole Schütt	374b731bf2	Docker: Migrate minimal test to CMake	2024-05-05 23:04:28 +02:00
Ole Schütt	db03bd36ce	Docker: Migrate GCC tests to CMake	2024-05-05 22:28:25 +02:00
Ole Schütt	2872709a98	Docker: Upgrade to Ubuntu 24.04	2024-05-01 16:00:17 +02:00
Ole Schütt	10d5862cfd	Manual: Add support for youtube videos	2024-04-09 23:50:49 +02:00
Matthias Krack	d3f223ab80	cp2k -> cp2k_shell	2024-02-19 17:34:51 +01:00
Matthias Krack	3c67c053b9	New ASE config file syntax and default name	2024-02-19 17:34:51 +01:00
Ole Schütt	8dc197ea58	Docker: Fix i-PI test	2024-01-26 14:23:31 +01:00
Ole Schütt	e2aab9b4ac	Docker: Use Python virtual env for ASE test	2024-01-08 23:01:29 +01:00
Ole Schütt	da658c245a	Docker: Add workaround for pika thread binding	2023-12-28 12:13:37 +01:00
Ole Schütt	94ac44b96e	Regtesting: Use --bind-to none by default	2023-12-28 12:13:37 +01:00
Ole Schütt	fafc0043f0	precommit: Add input file formatter	2023-12-18 22:41:19 +01:00
Rocco Meli	6ed950b3e6	Add experimental support for DLA-Future eigensolver ... Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi>	2023-12-18 20:42:36 +01:00
Ole Schütt	0dfeee1108	Drop support for NDEBUG	2023-12-15 15:31:33 +01:00
Ole Schütt	47e8414d44	Docker: Copy logs into artifacts after failure	2023-12-12 18:09:04 +01:00
Ole Schütt	85135fe7db	Docker: Install dependencies for CMake test via Spack	2023-12-10 15:56:44 +01:00
Matthias Krack	4b4a7401ca	Production docker files moved to new repository https://github.com/cp2k/cp2k-containers	2023-10-31 10:32:34 +01:00
Taillefumier Mathieu	2e9ae7a9f4	Docker files for spack stack	2023-10-30 21:00:34 +01:00
Ole Schütt	73d5172bf9	Manual: Remove doctrees and sources from artifacts	2023-10-30 10:54:44 +01:00
Taillefumier Mathieu	3302655999	Use MKL implementation of fftw3 by default when mkl is found	2023-10-24 20:39:01 +02:00
Ole Schütt	aa8cc80eb7	Docker: Add regtests to CMake test	2023-10-22 21:45:48 +02:00
Matthias Krack	520b3d2b5b	Remove apptainer script from check list	2023-10-19 16:39:25 +02:00
Taillefumier Mathieu	25e21fa018	[cmake] fix issues when cp2k is build with spack ... Co-authored-by: Rocco Meli <r.meli@bluemail.ch>	2023-10-19 13:05:19 +02:00
Ole Schütt	cc008e2247	Docker: Upgrade to Mypy 1.5.1	2023-10-04 13:03:22 +02:00
Ole Schütt	b0315a0180	Dashboard: Fix type annotations	2023-10-04 13:03:22 +02:00
Ole Schütt	04dd428432	Move do_regtest.py into tests dir	2023-09-27 11:17:40 +02:00
Ole Schütt	6636911b7d	Docker: Make ASE test temp files available as artifacts	2023-09-19 21:32:02 +02:00
Ole Schütt	0473348743	Docs: Add Github links	2023-09-11 14:11:03 +02:00
Matthias Krack	627b89bbdc	Run checks for new python script	2023-08-17 17:36:08 +02:00
Ole Schütt	95f49a754b	Docker: Fix i-PI test	2023-08-07 16:25:32 +02:00
Ole Schütt	9e9c285912	Docs: Restore generation of vim plugin	2023-08-01 14:34:14 +02:00
Ole Schütt	ebf5b8bd73	Docs: Launch Sphinx-based manual	2023-07-31 15:06:59 +02:00
Ole Schütt	7c12bb00fd	Docs: Turn Sphinx warnings into errors	2023-06-10 15:35:29 +02:00