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23791 commits 34 branches 26 tags 447 MiB
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18 commits

Author SHA1 Message Date
Ole Schütt
37a23bdd17
Docker: Upgrade python packages (#5172) 2026-05-12 13:31:01 +02:00
Ole Schütt
8f947f7b13 Docker: Remove Makefile from tests without build 2025-10-20 11:26:59 +02:00
Ole Schütt
e966546746 PAO-ML: Migrate to NequIP framework 2025-10-01 16:25:41 +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
Ole Schütt
2872709a98 Docker: Upgrade to Ubuntu 24.04 2024-05-01 16:00:17 +02:00
Ole Schütt
04dd428432 Move do_regtest.py into tests dir 2023-09-27 11:17:40 +02:00
Ole Schütt
934a489bed Docs: Add Sphinx-based manual 2023-06-08 10:46:10 +02:00
Ole Schütt
89e83184de Docker: Add cmake consistency check to misc tests 2023-04-17 23:56:37 +02:00
Ole Schütt
2e6be7afd1 CMake: Add generate_cmakelists.py 2023-02-16 12:08:33 +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
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
5c1a921a00 Docker: Fix convention test 2022-02-05 00:56:02 +01:00
Ole Schütt
2e46d64db7 Docker: Generate dockerfiles for remaining CI tests 2022-02-03 08:41:18 +01:00
Ole Schütt
d70bb55f0f Revive Doxygen 2020-09-03 17:56:54 +02:00