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cp2k/tools/docker
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xysun a0df33dd6a
Add MACE support interface (#5580) 
Co-authored-by: Ole Schütt <ole@schuett.name>
2026-07-20 23:42:41 +02:00
..
scripts Add MACE support interface (#5580) 2026-07-20 23:42:41 +02:00
.gitignore Docker: Major refactoring (#87) 2018-11-08 13:56:15 +01:00
build_dockerhub_images.sh Docker: Add script for building Docker Hub images 2022-05-11 16:17:16 +02:00
cp2k-ci.conf Enable spack build with libgint (#5524) 2026-07-06 16:12:20 +02:00
Dockerfile.build_hip_rocm_Mi50 Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.build_hip_rocm_Mi100 Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_aiida Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_arm64-psmp Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_asan-psmp Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_ase Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_conventions Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_coverage Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_cuda_A100 PR for adding libGint to CP2K (#5446) 2026-07-02 14:30:11 +02:00
Dockerfile.test_cuda_P100 PR for adding libGint to CP2K (#5446) 2026-07-02 14:30:11 +02:00
Dockerfile.test_cuda_V100 PR for adding libGint to CP2K (#5446) 2026-07-02 14:30:11 +02:00
Dockerfile.test_doxygen Docker: Upgrade python packages (#5172) 2026-05-12 13:31:01 +02:00
Dockerfile.test_fedora-psmp Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_gcc9 Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_gcc10 Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_gcc11 Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_gcc12 Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_gcc13 Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_gcc14 Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_gcc15 Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_gcc16 Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_generic_psmp Docker: Disable PyTorch in generic toolchain tester (#5529) 2026-07-04 23:43:37 +02:00
Dockerfile.test_gromacs Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_i-pi Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_intel-ifort-psmp Docker: Fix Intel testers (#5517) 2026-07-04 20:42:51 +02:00
Dockerfile.test_intel-ifort-ssmp Docker: Fix Intel testers (#5517) 2026-07-04 20:42:51 +02:00
Dockerfile.test_intel-ifx-psmp Docker: Fix Intel testers (#5517) 2026-07-04 20:42:51 +02:00
Dockerfile.test_intel-ifx-ssmp Docker: Fix Intel testers (#5517) 2026-07-04 20:42:51 +02:00
Dockerfile.test_manual Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_minimal Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_misc Docker: Upgrade python packages (#5172) 2026-05-12 13:31:01 +02:00
Dockerfile.test_openmpi-psmp Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_pdbg Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_performance Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_performance_cuda_A100 PR for adding libGint to CP2K (#5446) 2026-07-02 14:30:11 +02:00
Dockerfile.test_performance_cuda_P100 PR for adding libGint to CP2K (#5446) 2026-07-02 14:30:11 +02:00
Dockerfile.test_performance_cuda_V100 PR for adding libGint to CP2K (#5446) 2026-07-02 14:30:11 +02:00
Dockerfile.test_phonopy Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_precommit Add regression tester for new Intel ifx compiler 2025-06-02 12:30:00 +02:00
Dockerfile.test_psmp Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_psmp_4ranks Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_rawhide-pdbg Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_sdbg Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
Dockerfile.test_spack_openmpi-pdbg [CMake] Make CP2K_USE_OPENPMD part of CP2K_USE_EVERYTHING 2026-07-01 16:37:23 +02:00
Dockerfile.test_spack_openmpi-psmp [CMake] Make CP2K_USE_OPENPMD part of CP2K_USE_EVERYTHING 2026-07-01 16:37:23 +02:00
Dockerfile.test_spack_pdbg [CMake] Make CP2K_USE_OPENPMD part of CP2K_USE_EVERYTHING 2026-07-01 16:37:23 +02:00
Dockerfile.test_spack_pdbg-P100 Enable spack build with libgint (#5524) 2026-07-06 16:12:20 +02:00
Dockerfile.test_spack_pdbg-rawhide [CMake] Make CP2K_USE_OPENPMD part of CP2K_USE_EVERYTHING 2026-07-01 16:37:23 +02:00
Dockerfile.test_spack_psmp-4x2 [CMake] Make CP2K_USE_OPENPMD part of CP2K_USE_EVERYTHING 2026-07-01 16:37:23 +02:00
Dockerfile.test_spack_psmp-fedora [CMake] Make CP2K_USE_OPENPMD part of CP2K_USE_EVERYTHING 2026-07-01 16:37:23 +02:00
Dockerfile.test_spack_psmp-gcc10 [CMake] Make CP2K_USE_OPENPMD part of CP2K_USE_EVERYTHING 2026-07-01 16:37:23 +02:00
Dockerfile.test_spack_psmp-gcc11 [CMake] Make CP2K_USE_OPENPMD part of CP2K_USE_EVERYTHING 2026-07-01 16:37:23 +02:00
Dockerfile.test_spack_psmp-gcc12 [CMake] Make CP2K_USE_OPENPMD part of CP2K_USE_EVERYTHING 2026-07-01 16:37:23 +02:00
Dockerfile.test_spack_psmp-gcc13 [CMake] Make CP2K_USE_OPENPMD part of CP2K_USE_EVERYTHING 2026-07-01 16:37:23 +02:00
Dockerfile.test_spack_psmp-gcc14 [CMake] Make CP2K_USE_OPENPMD part of CP2K_USE_EVERYTHING 2026-07-01 16:37:23 +02:00
Dockerfile.test_spack_psmp-gcc15 [CMake] Make CP2K_USE_OPENPMD part of CP2K_USE_EVERYTHING 2026-07-01 16:37:23 +02:00
Dockerfile.test_spack_psmp-gcc16 [CMake] Make CP2K_USE_OPENPMD part of CP2K_USE_EVERYTHING 2026-07-01 16:37:23 +02:00
Dockerfile.test_spack_psmp-opensuse [CMake] Make CP2K_USE_OPENPMD part of CP2K_USE_EVERYTHING 2026-07-01 16:37:23 +02:00
Dockerfile.test_spack_psmp-P100 Enable spack build with libgint (#5524) 2026-07-06 16:12:20 +02:00
Dockerfile.test_spack_psmp-rockylinux [CMake] Make CP2K_USE_OPENPMD part of CP2K_USE_EVERYTHING 2026-07-01 16:37:23 +02:00
Dockerfile.test_spack_sdbg Docker: Improve Spack image build caching (#5462) 2026-06-25 16:28:47 +02:00
Dockerfile.test_spack_ssmp Docker: Improve Spack image build caching (#5462) 2026-06-25 16:28:47 +02:00
Dockerfile.test_spack_ssmp-P100 Enable spack build with libgint (#5524) 2026-07-06 16:12:20 +02:00
Dockerfile.test_spack_ssmp-static make_cp2k.sh: Use Spack v1.2.0 (#5546) 2026-07-08 12:39:19 +02:00
Dockerfile.test_ssmp Toolchain: Remove parse_if.py (#5498) 2026-07-01 17:46:21 +02:00
generate_dockerfiles.py make_cp2k.sh: Use Spack v1.2.0 (#5546) 2026-07-08 12:39:19 +02:00
README.md Spack docker tester: Use a dedicated cache network instead of host (#5218) 2026-05-17 17:14:54 +02:00
spack_cache_list.sh Use podman instead of docker 2025-05-21 16:25:59 +02:00
spack_cache_remove.sh Use podman instead of docker 2025-05-21 16:25:59 +02:00
spack_cache_start.sh Spack docker tester: Restore cache setup and access via host endpoint (#5236) 2026-05-18 16:41:25 +02:00
spack_cache_stop.sh Use podman instead of docker 2025-05-21 16:25:59 +02:00

README.md

Docker Containers for Testing

Note

For production containers please visit: http://github.com/cp2k/cp2k-containers.

This directory hosts docker files for testing cp2k. They are mostly used by the cp2k-ci to check pull requests and populate the dashboard.

To run a test one simply has to build the image:

./spack_cache_start.sh
podman build --network=cp2k-spack-cache-net --shm-size=1g -f Dockerfile.test_sdbg -t cp2k_test_sdbg ../../

To retrieve the cached report of an old image simply run it:

podman run cp2k_test_sdbg