update custom easyblock for CP2K >= v2024 #3433
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boegel
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gkaf89
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Nov 20, 2024
| if cp2k_version >= LooseVersion('2024'): | ||
| options['DFLAGS'] += ' -D__OFFLOAD_CUDA -D__DBCSR_ACC ' | ||
| options['LIBS'] += ' -lcufft -lcudart -lnvrtc -lcuda -lcublas' | ||
| options['OFFLOAD_CC'] = 'nvcc' |
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The OFFLOAD_CC variable is used in the makefile of CP2K to build files with OpenACC offloading, even in versions older than 2024. For instance 2023.1 fails to build with CUDA support with the old easyblock.
Maybe enable the modification for some versions earlier than 2024 if they are still relevant?
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Hi, as discussed in Slack, and being based in in these three PRs:
easybuilders/easybuild-easyconfigs#17718
#2349
#2918
I have written easyblock for CP2K, during the compilation of **CP2K-2024.2-foss-2023a-CUDA-12.2.0.eb **. Almost all the tests pass except for around 50 tests of total 4000 tests fail.