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36 commits

Author SHA1 Message Date
Marcello Puligheddu
de7340f8be
PR for adding libGint to CP2K (#5446) 2026-07-02 14:30:11 +02:00
SY Wang
906b8b3f0a
Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Ole Schütt
06a6a83eab
Relocate cmake_cp2k.sh and test matcher classes (#5433) 2026-06-23 13:28:58 +02:00
Hans Pabst
2e4a83415a
Reintegrate with LIBXS, LIBXSTREAM, and LIBXSMM (#5343) 
* LIBXS (https://libxs.readthedocs.io/) foundational library.
  - Implements SMMs with different JIT providers, e.g., MKL-JIT.
  - LIBXSMM only provides kernels (reg. upstream version).
* LIBXSTREAM (https://libxstream.readthedocs.io/).
  - Revised OpenCL backend now formally separate.
* CMake and Toolchain
  - Eliminated mkl_sequential/mkl_gnu_thread mismatch.
  - Toolchain adjusted for libxs/libxstream/libxsmm.
  - Case-insensitive CP2K_USE_ACCEL.  
    DBCSR originally wanted lower case.  
    This is to harmonize with DBCSR.
  - Allow CP2K's FYPP to be used for DBCSR.
    This enables DBCSR Tarball versions.
* Regenerated all Docker recipes.
  - This make FYPP available for DBCSR build.
  - This enables DBCSR Tarball versions.
 2026-06-05 20:23:52 +02:00
SY Wang
7c237e455b
Install SIRIUS for CUDA testers (#5355) 2026-06-05 13:25:58 +02:00
SY Wang
f577188f47
Toolchain: Replace "scripts/generate_cmake_options.sh" with "build_cp2k.sh" (#5080) 
Co-authored-by: HE Zilong <159878975+he-zilong@users.noreply.github.com>
 2026-04-26 12:40:37 +02:00
HE Zilong
01d6ff2c5b
Toolchain: improve generate_cmake_options.sh (#4928) 2026-03-13 22:28:38 +01:00
SY Wang
e644ccc3b3
Toolchain: Several tweaks and fixes 2026-02-02 12:30:54 +01:00
Ole Schütt
65915158d7 Docker: COPY tests dir after build 2026-01-09 19:40:46 +01:00
Ole Schütt
fae7406ac6 Toolchain: Install tblite from .tar.xz instead of .tar.gz 2026-01-02 12:39:21 +01:00
Ole Schütt
d710185059 Docker: Cleanup after Makefile removal 2025-12-27 17:45:13 +01:00
Ole Schütt
b2e41f9e62 Docker: Disable tblite until dftd4 installation is fixed 2025-11-20 09:12:58 +01:00
Ole Schütt
65f1c93e16 Docker: Migrate cuda tests to CMake 2025-10-07 17:58:29 +02:00
Ole Schütt
2432d2109b Docker: Use our own MPICH for CUDA tests 2025-10-06 21:00:40 +02:00
Hans Pabst
76a57384b1 Account for baseline architecture 
- Rely on CUDA 12 instead of CUDA 13.
 2025-10-06 13:50:43 +02:00
Hans Pabst
b396de2029 Resolve CUDA performance regression 
- Tried OpenMPI vs MPICH in several version flavors.
- Tried Docker "to reproduce exactly".
- Tried Spack and CUDA 11.9.
- Related to #4428.
 2025-10-02 11:57:03 +02:00
Matthias Krack
22d13e016e Add regression tester for new Intel ifx compiler 
Test the latest Intel oneAPI HPC Toolkit version with ssmp and psmp
using the new ifx Fortran compiler. The existing Intel tests use
still the old ifort compiler.
 2025-06-02 12:30:00 +02:00
Matthias Krack
107e9aed79 Use podman instead of docker 
Rationale for this proposal: Docker is usually not provided on shared compute clusters, e.g. at HPC centres,
because docker runs a daemon with root privileges creating potential security vulnerability. By contrast,
podman is daemonless and more lightweight and is built on the same principles as Docker's API.
 2025-05-21 16:25:59 +02:00
Matthias Krack
886ae675a1 Disable DBCSR toolchain build if Makefile is used 2025-02-14 11:23:58 +01:00
Matthias Krack
925d293006 Always set MPI_MODE to match VERSION 
Disable PLUMED installation if MPI is disabled
 2025-02-14 11:23:58 +01:00
Ole Schütt
f67586f46b Docker: Avoid compiling cp2k twice 2023-08-30 20:02:42 +02:00
Ole Schütt
2e356e7d9b Docker: Fix quoting of TESTOPTS 2023-08-30 20:02:42 +02:00
Ole Schütt
1edf9b76a3 Docker: Remove build files to reduce image size 2023-02-17 15:03:01 +01:00
Ole Schütt
f36b488847 Docker: Upgrade to nvidia/cuda:11.8.0-devel-ubuntu22.04 2022-10-27 23:21:38 +02:00
Ole Schütt
331359a1b5 Docker: Upgrade to nvidia/cuda:11.8.0-devel-ubuntu20.04 and disable CUDA JIT cache 2022-10-25 21:29:47 +02:00
Ole Schütt
cf49497ce8 Docker: Touch up caching 2022-05-25 15:28:39 +02:00
Ole Schütt
406ed2e3c8 Docker: Fix libmpi check 2022-05-12 19:06:29 +02:00
Ole Schütt
7cc9bee0fe Toolchain: Link MPI dynamically 2022-05-11 16:17:16 +02:00
Ole Schütt
7b909a0359 Docker: Add test for Intel oneAPI 2022-05-09 18:37:48 +02:00
Ole Schütt
e861a83b17 Docker: Move install dir to /opt/cp2k 2022-03-11 17:12:55 +01:00
Ole Schütt
0090174fbb Docker: Add README and small tweaks 2022-02-25 15:40:45 +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
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