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update CP2K easyblock to use do_regtest.py script for recent versions (WIP) #2984

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@boegel boegel commented Aug 17, 2023

do_regtest script was removed in CP2K 2023.2

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smoors commented Jun 18, 2024

Test report by @smoors

Overview of tested easyconfigs (in order)

Build succeeded for 0 out of 1 (1 easyconfigs in total)
node303.hydra.os - Linux Rocky Linux 8.9, x86_64, Intel(R) Xeon(R) Gold 6148 CPU @ 2.40GHz (skylake_avx512), Python 3.6.8
See https://gist.github.com/smoors/b91de08d027cf6066542ba043fe562a7 for a full test report.

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smoors commented Jun 18, 2024

 /tmp/CP2K/2024.1/foss-2023a/cp2k-2024.1/tools/regtesting/do_regtest.py Linux-x86-64-foss psmp" exited with exit code 2 and output:
python: can't open file '/tmp/CP2K/2024.1/foss-2023a/cp2k-2024.1/tools/regtesting/do_regtest.py': [Errno 2] No such file or directory

checking the sources for v2024.1, the do_regtest.py file is here:

cp2k-2024.1/tests/do_regtest.py

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