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21059 commits 34 branches 26 tags 446 MiB
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169 commits

Author SHA1 Message Date
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
Ole Schütt
a1dac8cd7c Docker: Enable test_cp2k_dcd.py in ASE 2022-04-13 12:41:37 +02:00
Ole Schütt
8e162c4fbc Docker: Add generic test and prod files 2022-03-30 11:43:38 +02:00
Ole Schütt
4cf822df8c Docker: Add build test for HIP-ROCm 2022-03-20 15:40:17 +01:00
Ole Schütt
74473a6d04 Docker: User build context for precommit test 2022-03-11 17:12:55 +01:00
Ole Schütt
e861a83b17 Docker: Move install dir to /opt/cp2k 2022-03-11 17:12:55 +01:00
Ole Schütt
fdd6874953 Dashboard: Revive generate_regtest_survey.py 2022-03-03 23:38:49 +01:00
Ole Schütt
b4b7b1df51 Docker: Run performance tests with -bind-to socket 2022-02-27 14:21:21 +01:00
Ole Schütt
ed7d5963ea benchmarks: Add RI-MP2_ammonia.inp (Frederick Stein) 2022-02-27 14:21:21 +01:00
Ole Schütt
f2768158e7 Docker: User build context for all images 2022-02-24 19:11:59 +01:00
Ole Schütt
2f1076a966 Docker: Install CP2K from docker build context 2022-02-13 22:06:01 +01:00
Ole Schütt
219eac8654 Docker: Move check of benchmark inputs into test_performance.sh 2022-02-13 22:06:01 +01:00
Ole Schuett
e974820ca4 precommit: Add simple Makefile formatter 2022-02-07 10:02:03 +01:00
Ole Schütt
5c1a921a00 Docker: Fix convention test 2022-02-05 00:56:02 +01:00
Ole Schütt
2efb191b2d Docker: Towards generated Dockerfiles 2022-01-30 14:35:31 +01:00
Ole Schütt
8e6715cef3 Docker: Add duration to test_performance.sh 2021-12-14 07:20:39 +01:00
Ole Schütt
b87748f425 benchmarks: Add RI-HFX_H2O-32.inp (Augustin Bussy) 2021-12-14 07:20:39 +01:00
Ole Schütt
9cea0ffd4a Revive minimax_to_fortran_source.py 2021-11-17 15:22:35 +01:00
Ole Schütt
a1e222f0fb Docker: Redirect build log in test_coverage.sh 2021-10-29 12:46:03 +02:00
Ole Schütt
8eae7e3658 regtesting: Fix OpenMPI compatibility 2021-10-28 18:55:38 +02:00
Ole Schütt
3a7db175b4 Dashboard: Retire farming test 2021-10-27 15:01:36 +02:00
Ole Schütt
545439e58c Docker: Remove early adoption of do_regtest.py 2021-10-27 15:01:36 +02:00
Ole Schütt
7522f2590a Docker: Switch Gromacs to use pkgconfig 2021-10-25 15:09:02 +02:00
Ole Schütt
4e2d5bf436 Docker: Exclude SIRIUS from farming test 2021-10-17 21:45:45 +02:00