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21385 commits 34 branches 26 tags 447 MiB
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192 commits

Author SHA1 Message Date
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
Ole Schütt
2e6be7afd1 CMake: Add generate_cmakelists.py 2023-02-16 12:08:33 +01:00
Ole Schütt
d51b7226a3 Docker: Upgrade mypy to speedup python test 2023-02-03 14:26:30 +01:00
Frederick Stein
41df8e9e1b Use mpiexec in favor of mpirun 
mpiexec is standardized whereas mpirun is not.
 2023-02-03 09:10:16 +01:00
Ole Schütt
e3281e024b Docker: Fix typo in cmake variable and add check for warnings 2023-01-29 22:11:13 +01:00
Ole Schütt
1a8a8ac7cf Docker: Do not flag slow tests in minimal build 2023-01-22 19:47:37 +01:00
Ole Schütt
b01cdf04a1 Regtesting: Add check for slow tests 2023-01-20 12:02:28 +01:00
Taillefumier Mathieu
e64b331552
Various cmake improvements 
improve libxc cmake to work without pkg-config
fix code formatting issues in README_cmake
add comment about PKG_CONFIG_PATH setup
more cmake readme improvements

Co-authored-by: Rocco Meli <rocco.meli@cscs.ch>
 2023-01-18 10:55:50 +01:00
Ole Schütt
5c1914ddd7 Manual: Add option to disable edit links for release 2023-01-01 14:08:47 +01:00
Matthias Krack
a007b1b0cc Update test for aiida-cp2k (v1.5.0 -> v2.0.0b0) 2022-11-28 16:17:07 +01:00
Taillefumier Mathieu
851a0f1ab1
Cmake improvements 2022-11-22 14:57:45 +01:00
Ole Schütt
c613f8c34c Conventions: Add types to analyze_gfortran_ast.py 2022-10-09 20:56:58 +02:00
Ole Schütt
83879e1e52 precommit: Add type annotations to precommit.py 2022-07-16 13:58:47 +02:00
Ole Schuett
bcc057550e Docker: Fix Error message on i-pi test 2022-06-04 10:18:46 +02:00
Ole Schütt
9c6eb679e5 Docker: Fix PostgreSQL install for AiiDA test 2022-05-19 20:05:19 +02:00
Ole Schütt
9ec910f202 Docker: Switch Gromacs branch master -> main 2022-05-19 20:05:19 +02:00
Ole Schütt
5e7252e275 Docker: Set unlimited stack size only for Intel compiler 2022-05-12 19:06:29 +02:00
Ole Schütt
7b909a0359 Docker: Add test for Intel oneAPI 2022-05-09 18:37:48 +02:00
Ole Schütt
532c618f74 Docker: Re-enable keepalive mode for GPU regtest 2022-05-04 07:56:49 +02:00