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23789 commits 34 branches 26 tags 445 MiB
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67 commits

Author SHA1 Message Date
Matthias Krack
29578c7298
Sync CI dockerfiles (see #5462) (#5545) 2026-07-10 13:46:16 +02:00
Matthias Krack
561f47539b
Update CSCS CI tester (#5415) 2026-06-21 07:39:04 +02:00
Matthias Krack
59927b9229
make_cp2k.sh: Introduce --use_cache flag (#5149) 2026-05-08 09:59:03 +02:00
Matthias Krack
565e00f97f
Fix Cray tester (#5135) 2026-05-06 09:56:12 +02:00
Matthias Krack
738cd77190 Add CUDA environment setup and run only tests with ELPA 2026-02-26 20:35:03 +01:00
Matthias Krack
a9a9e09f53
Various fixes for the Cray H100 tester (#4869) 
- Set unique PERSIST_IMAGE_NAME and fix typo
- Allow for change of BASE_IMAGE
- Fix short-name resolution issue
- Fix disable all features for libxsmm
- Add test runs to tester
- Add stage test to list
- Fix tag and add device flag
- Use netmod ofi instead of ucx
 2026-02-23 09:40:41 +01:00
Matthias Krack
bec65495dc
Fix Cray tester (#4866) 
- Drop openpmd feature for Daint
- Reduce default number of OMP_NUM_THREADS from 8 to 2 in launch script
- Use popt binary for benchmark runs
- Use old libfabric 1.22.0 for CSCS tester instead of version 2.4.0
- Add feature flags and increase time limit for Cray tester
- Use py-torch 2.9.0 instead of 2.10.0
 2026-02-22 08:55:25 +01:00
Matthias Krack
3d9e421291 Update CI docker files and adapt make_cp2k script 
- fix spack path in docker file
- drop cray flag
- drop hwloc and libhwloc in base image
- adapt sed command for MPI selection
- disable extra fabrics for the time being
- print CUDA version only if defined
 2026-02-13 17:11:16 +01:00
Matthias Krack
7d693f415a Recover packages hwloc and libhwloc-dev for Cray 2026-02-10 12:16:39 +01:00
Matthias Krack
026a55ffeb Sync CI docker files (launch script name) 2026-02-10 09:22:07 +01:00
Matthias Krack
10126dff3c Add NUM_PROCS; discard test run after install step 2026-02-02 07:46:33 +01:00
Matthias Krack
e1834e69bf Disable local cache for CI/CD testing 2026-02-02 07:46:33 +01:00
Matthias Krack
1bb5f7d1d6 Use make_cp2k.sh script for CI/CD testing 2026-02-02 07:46:33 +01:00
Matthias Krack
78931c6763 Spack requires "spack_repo" to be in the repo path 2026-01-07 15:59:19 +01:00
Matthias Krack
b7374a062a Add library path for MiMiC (MCL) 2025-12-30 21:39:06 +01:00
Matthias Krack
c23c79bdb8 Install xpmem library with Spack 2025-12-26 16:32:53 +01:00
Matthias Krack
3ecab328bf Remove unneeded file copy 2025-12-26 16:32:53 +01:00
Matthias Krack
e1f45583bb Spack packages 2025.07.0 -> 2025.11.0 2025-12-26 16:32:53 +01:00
Matthias Krack
a795472a78 Spack 1.0.0 -> 1.1.0 2025-12-26 16:32:53 +01:00
Matthias Krack
0667fa4c56 Update paths 2025-12-22 15:43:55 +01:00
Matthias Krack
4bfb9b15cf Install Spack view in install_tree 2025-12-22 15:43:55 +01:00
Rocco Meli
dd06dd4b38 inplace 2025-09-11 11:10:18 +02:00
Rocco Meli
bd486b8e57 enable xpmem 2025-09-11 11:10:18 +02:00
Matthias Krack
6f51621162 Simplify: drop CP2K build type 2025-08-08 08:34:12 +02:00
Matthias Krack
91b23a3ffe Switch to Spack release 1.0.0 and first Spack packages release 2025.07.0 2025-07-21 22:57:54 +02:00
Matthias Krack
51ae3fc9cf Use more recent Spack version from July 17 2025-07-18 17:48:28 +02:00
Matthias Krack
27602184f9 Drop toolchain build based CI at CSCS for CP2K 
Keep only the Spack/CMake based CI testing
 2025-07-17 17:19:55 +02:00
Matthias Krack
d7297c05c6 Enable xpmem only for Cray systems 2025-07-16 14:28:22 +02:00
Matthias Krack
ef2364c498 Enable efficient multi-node CI runs 
Use MPICH with the libfabric of the Cray host system
 2025-07-16 14:28:22 +02:00
Matthias Krack
17abe681d0 Fix for container runtime engine after migration from Sarus to CE 2025-07-08 17:11:15 +02:00
Matthias Krack
941a0607dd Follow-up fixes for PR #4259 2025-06-26 17:44:10 +02:00
Matthias Krack
3ec2d5fa32
Retrieve git commit SHA before script (#4254) 2025-06-19 07:53:44 +02:00
Matthias Krack
7b91db860f Add git commit SHA to tester output 2025-06-17 15:55:53 +02:00
Matthias Krack
ecb7c3aa80 Drop public Spack cache 2025-05-19 16:41:55 +02:00
Matthias Krack
2e57c770f4 Update Spack version to develop-2025-05-18 2025-05-19 13:27:26 +02:00
Matthias Krack
00613676dc Fix creation of C2PK build log file 2025-05-12 13:24:30 +02:00
Ole Schütt
fb57fb5c38 Spack: Simplify directory structure 2025-05-09 14:07:30 +02:00
Matthias Krack
d5ae06f232 Update spack build recipes (COSMA, greenX) 2025-04-29 19:08:18 +02:00
Matthias Krack
65c20d6b2a Use most recent Spack build cache 2025-04-17 14:05:35 +02:00
Matthias Krack
44e17d3851 Add and update build recipes for the CI containers 2025-04-10 23:21:47 +02:00
Matthias Krack
fd383878a2 Use tagged Spack version and build cache again 2025-04-07 16:35:04 +02:00
Matthias Krack
6733392688 Keep Spack recipes local within the CP2K tree 
Introduce an internal Spack repository for CP2K adapted build recipes
 2025-04-04 16:58:19 +02:00
Matthias Krack
5ef26076d2 MPICH_VERSION variable added also for Spack CI runs 2025-04-04 16:58:19 +02:00
Matthias Krack
47e5eb7857 Use Spack fork for the time being 
The spack develop branch has been quite volatile recently and required
changes for the CP2K CI build are still in the pipeline.
The dust will hopefully settle once Spack v1.0 is released.
 2025-04-04 16:58:19 +02:00
Matthias Krack
8516643575 Add missing dependencies for toolchain build 2025-03-31 14:10:10 +02:00
Matthias Krack
d17e4a7a40 Generalise MPICH version substitution using regex 2025-03-28 15:17:49 +01:00
Matthias Krack
10e59c53c7 Homogenise configuration: Merge Spack/CMake config files 2025-03-28 15:17:49 +01:00
Matthias Krack
d0a89ff766 Search for Torch cmake config files 2025-03-25 15:22:56 +01:00
Matthias Krack
83fa4600d8 Add py-torch and update DLA version for Spack/CMake CI 2025-03-25 13:33:32 +01:00
Matthias Krack
861b84002e Add DLA and PLUMED to Spack/CMake CI test (Eiger) 2025-03-25 10:05:03 +01:00