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22551 commits 34 branches 26 tags 447 MiB
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43 commits

Author SHA1 Message Date
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
Matthias Krack
da8c501f48 Add CI for full CP2K build with Spack/CMake 2025-03-24 07:45:25 +01:00
Matthias Krack
9754b872e6
Add minimal Spack/CMake CI pipeline (CSCS Eiger) (#4091) 2025-03-21 22:46:30 +01:00
Matthias Krack
ed75760b1a
Split build step in CSCS CI pipeline for Eiger (#4050) 
- First build dependencies, i.e. just the toolchain, then build CP2K
- Store compressed log files from the build in the final container
- Deploy the final container by pushing it to Docker Hub
- Run a simple test first and then a full regression test if the build was successful
- Complete CI pipeline with benchmark runs if all tests were successful
 2025-03-06 16:40:51 +01:00
Matthias Krack
cb33178bc1 Fix variable name 2025-03-03 16:56:12 +01:00
Matthias Krack
e26ddf029b
Setup CI test pipeline for Eiger at CSCS (#4030) 2025-03-03 13:52:18 +01:00
Matthias Krack
4e8873768d Reduce CI output 2025-02-21 15:55:28 +01:00
Matthias Krack
a4e6df3978 Update compiler flags 2025-02-20 23:14:51 +01:00
Matthias Krack
b5792fd7d7 Update CSCS CI workflow for eiger 
- Add a new test folder CI with a small, medium and large water benchmark test input
- Reduce test output size
- Run medium test only
- Apply more specific pipeline task names
 2025-02-20 12:28:04 +01:00
Matthias Krack
d974b70501 Install MPI compatible with Sarus; add minimal/psmp 2025-02-20 10:47:37 +01:00
Matthias Krack
7aace357ef Remove MAX_TASKS variable 2025-02-17 13:25:36 +01:00
Matthias Krack
df8ade66ef Add SLURM flags 2025-02-17 13:25:36 +01:00
Matthias Krack
da8db47d0d Print info 2025-02-17 13:25:36 +01:00
Matthias Krack
319bcefa39 Merge CI/CD build files 2025-02-17 13:25:36 +01:00
Matthias Krack
8abc00d379 Use 2-stage dockerfiles for CSCS CI/CD 
to reduce/minimize image size for production container deployment
 2025-02-15 20:20:56 +01:00
Matthias Krack
732b5832d5 Disable test step for the time being 2025-02-10 14:56:48 +01:00
Matthias Krack
6f65527a4f Split build step in deps and cp2k 2025-02-10 14:56:48 +01:00
Matthias Krack
b11936edc2 Prepare for containerized CI/CD at CSCS (not yet operational) 2025-02-07 09:51:07 +01:00