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20327 commits 34 branches 26 tags 447 MiB
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210 commits

Author SHA1 Message Date
Ole Schuett
bcc057550e Docker: Fix Error message on i-pi test 2022-06-04 10:18:46 +02:00
Ole Schuett
cde3636d3b Docker: Fix revision on coverage test 2022-06-04 10:18:46 +02:00
Ole Schütt
cf49497ce8 Docker: Touch up caching 2022-05-25 15:28:39 +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
406ed2e3c8 Docker: Fix libmpi check 2022-05-12 19:06:29 +02:00
Ole Schütt
bcfc1c8334 Docker: Add script for building Docker Hub images 2022-05-11 16:17:16 +02:00
Ole Schütt
7cc9bee0fe Toolchain: Link MPI dynamically 2022-05-11 16:17:16 +02:00
Ole Schütt
895ec07cf5 precommit: Upgrade to Ubuntu 22.04 2022-05-11 14:17:18 +02:00
Ole Schütt
fd9656a0f5 Docker: Upgrade to Ubuntu 22.04 2022-05-11 14:17:18 +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
9eaad38cde Docker: Use system gcc except for test_openmpi-psmp 2022-04-26 20:55:47 +02:00
Ole Schütt
2a62c94203 Docker: Add workaround for HIP installer 2022-04-25 23:25:42 +02:00
Hans Pabst
f7c1f9c269
Generate ARCH-files with OpenCL enabled (#2065) 
* Can be combined with CUDA (and HIP/ROCm also shipping with OpenCL).
* Improved handing CUDA (determining CUDA_PATH from nvcc's directory).
* Avoid CUDA settings for ARCH-files without CUDA (unrelated bug).
* Note: OpenCL support is currently limited to DBCSR component
* Ensure LIBXSMM is enabled when enabling OpenCL backend.
* Handle OpenCL during ARCH-file generation.
* Parse IF_OPENCL.
* Cleanup.
 2022-04-16 19:26:09 +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
cc8ca8cdb1 Docker: Postpone hip/rocm regtests until container execution 2022-03-11 17:12:55 +01:00
Ole Schütt
391b09e84e Docker: Remove libvori from i386 test 2022-03-11 17:12:55 +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
d8fb891899 Docker: Add --shm-size=1g to readme 2022-02-27 14:21:21 +01:00
Ole Schütt
d1d1b08660 Link to docker from top level readme and INSTALL.md 2022-02-25 19:16:57 +01:00
Ole Schütt
0090174fbb Docker: Add README and small tweaks 2022-02-25 15:40:45 +01:00
Ole Schütt
52a7d92d8b Docker: Add production images 2022-02-24 19:11:59 +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
4013113919 Remove old Dockerfiles 2022-02-05 00:56:02 +01:00
Ole Schütt
2e46d64db7 Docker: Generate dockerfiles for remaining CI tests 2022-02-03 08:41:18 +01:00
Ole Schütt
f0d6ce08ce Docker: Fix arch of CUDA and HIP tests 2022-02-01 23:41:03 +01:00
Ole Schütt
13e1999805 Docker: Generate dockerfiles for testing CUDA and HIP 2022-02-01 00:11:09 +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
Ole Schütt
6c79ea356f Dashboard: Add Gromacs QM/MM test 2021-10-12 00:52:22 +02:00