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21785 commits 34 branches 26 tags 447 MiB
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210 commits

Author SHA1 Message Date
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
Ole Schütt
934a489bed Docs: Add Sphinx-based manual 2023-06-08 10:46:10 +02:00
Ole Schütt
07faf07c41 Docker: Speedup AiiDA test by setting OMP_NUM_THREADS 2023-05-03 20:51:24 +02:00
Ole Schütt
e0ef5d2e58 Docker: Move CMake test into test_cmake.sh 2023-05-03 16:38:14 +02:00
Ole Schütt
12c03de0ba Reformat with black 23.3.0 2023-05-02 12:31:58 +02:00
Ole Schütt
89e83184de Docker: Add cmake consistency check to misc tests 2023-04-17 23:56:37 +02:00
Ole Schütt
1fa64e020a Dashboard: Rename test Python to Misc 2023-04-17 20:12:01 +02:00
Ole Schuett
dc34ec903c Add generate_apptainer_def_files.py to test_python.sh 2023-03-24 16:55:38 +01:00
Dr. Mathieu Taillefumier
1da4a73477 Use one CMakeLists.txt file for each C dependency when it makes sense 
- dbm, grid, offload now have their own CMakeLists.txt
- list of compiled files is generated by cmake instead of relying on a external program
- restored the initial src/CMakeLists.txt
- temporarily removed SIRIUS versioning
- added cp2k config for cmake package
 2023-02-22 16:49:03 +01:00