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23788 commits 34 branches 26 tags 445 MiB
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25 commits

Author SHA1 Message Date
Ole Schütt
665dafcec4 Docker: Simplify generate_dockerfiles.py 2025-07-24 15:48:42 +02:00
Matthias Krack
349f45176d Update profile name of 3rd party tests due to #4134 2025-04-12 13:26:51 +02:00
Matthias Krack
df7a5c31cb Partially revert #3992 and apply alternative fix 2025-02-17 15:07:22 +01:00
Matthias Krack
3a88bc4878 Switch version from ssmp to psmp for AiiDA and ASE tests 
Reason: cp2k.ssmp and cp2k.sdbg binaries are no longer built with MPI
 2025-02-17 13:25:36 +01:00
Ole Schütt
83b56453e7 Docker: Move 3rd party tests to toolchain as they need libxc 2025-02-02 13:18:58 +01:00
Ole Schütt
2fc5bdf080 Docker: Fix ASE, i-Pi, and AiiDA tests 2024-08-22 21:49:47 +02:00
Ole Schütt
c5411e048c Docker: Migrate ssmp test to CMake 2024-05-15 13:28:13 +02:00
Ole Schütt
f30e229226 Docker: Migrate ASE, AiiDA, i-PI, and Gromacs tests to CMake 2024-05-10 14:01:57 +02:00
Matthias Krack
d3f223ab80 cp2k -> cp2k_shell 2024-02-19 17:34:51 +01:00
Matthias Krack
3c67c053b9 New ASE config file syntax and default name 2024-02-19 17:34:51 +01:00
Ole Schütt
e2aab9b4ac Docker: Use Python virtual env for ASE test 2024-01-08 23:01:29 +01:00
Ole Schütt
47e8414d44 Docker: Copy logs into artifacts after failure 2023-12-12 18:09:04 +01:00
Ole Schütt
6636911b7d Docker: Make ASE test temp files available as artifacts 2023-09-19 21:32:02 +02:00
Ole Schütt
a1dac8cd7c Docker: Enable test_cp2k_dcd.py in ASE 2022-04-13 12:41:37 +02:00
Ole Schütt
e861a83b17 Docker: Move install dir to /opt/cp2k 2022-03-11 17:12:55 +01:00
Ole Schütt
f2768158e7 Docker: User build context for all images 2022-02-24 19:11:59 +01:00
Ole Schütt
d59a3ad777 Format all shell scripts 2021-02-18 00:33:20 +01:00
Ole Schütt
d9a7f716b1 Docker: Fix ASE test 2020-08-12 11:37:47 +02:00
Ole Schütt
729dd9a743 Docker: Adopt to new path of ASE tests 2020-08-02 11:22:59 +02:00
Ole Schütt
283c0c5360 Docker: Improve error messages and comply with shellcheck 2020-07-10 22:50:35 +02:00
Ole Schütt
9176043516 Docker: Fix ASE test (was false positive for a while) 2020-07-06 23:40:14 +02:00
Ole Schütt
ac91bc3e39 Docker: Make test_ase.sh, test_i-pi.sh, and test_aiida.sh less noisy 2019-08-17 00:52:40 +02:00
Ole Schütt
287683ddc2 Docker: Check for unraisable exception in test_ase.sh 2019-08-17 00:52:40 +02:00
Ole Schütt
c35a00099e Docker: Fix ASE test 2019-05-24 23:32:31 +02:00
Ole Schütt
4a97bb7342
Docker: Major refactoring (#87) 2018-11-08 13:56:15 +01:00