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40 commits

Author SHA1 Message Date
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
SY Wang
85b8a9b49c
Attempt to fix CMake and toolchain behavior regarding LibXS path (#5365) 
Co-authored-by: Taillefumier Mathieu <29380261+mtaillefumier@users.noreply.github.com>
Co-authored-by: Hans Pabst <hans.pabst@intel.com>
 2026-06-13 14:58:02 +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
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
0542fe1253 Docker: Fix Ubuntu based tests 2026-01-02 13:37:07 +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
421338ca7d Docker: Remove duplicate install_dbcsr.sh script 2025-12-02 17:17:45 +01:00
Ole Schütt
665dafcec4 Docker: Simplify generate_dockerfiles.py 2025-07-24 15:48:42 +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
Taillefumier Mathieu
e4b9d1982b
[cmake] Enable hdf5 support in cmake 
Co-authored-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr>
Co-authored-by: Rocco Meli <rocco.meli@cscs.ch>
 2025-02-03 13:16:16 +01:00
Ole Schütt
3a13a223a2 Docker: Migrate psmp test to CMake 2025-01-18 12:34:20 +01:00
Ole Schütt
3ae08ec09e Docker: Add libxsmm and spglib to Ubuntu based tests 2024-05-15 12:16:47 +02:00
Ole Schütt
f30e229226 Docker: Migrate ASE, AiiDA, i-PI, and Gromacs tests to CMake 2024-05-10 14:01:57 +02:00
Ole Schütt
db03bd36ce Docker: Migrate GCC tests to CMake 2024-05-05 22:28:25 +02:00
Ole Schütt
2872709a98 Docker: Upgrade to Ubuntu 24.04 2024-05-01 16:00:17 +02:00
Matthias Krack
0cb0118aa4 Drop spglib in gcc8 test 2024-03-20 11:59:31 +01:00
Matthias Krack
f1c1858cfb Exclude libgrpp from gcc8 test 2023-12-12 10:28:18 +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
18f1966a60 Docker: Use libint and libxc Debian packages 2023-07-01 22:23:23 +02:00
Ole Schütt
1edf9b76a3 Docker: Remove build files to reduce image size 2023-02-17 15:03:01 +01:00
Ole Schütt
cf49497ce8 Docker: Touch up caching 2022-05-25 15:28:39 +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
9eaad38cde Docker: Use system gcc except for test_openmpi-psmp 2022-04-26 20:55:47 +02:00
Ole Schütt
391b09e84e Docker: Remove libvori from i386 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
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
Ole Schütt
2efb191b2d Docker: Towards generated Dockerfiles 2022-01-30 14:35:31 +01:00