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Published 20 hours ago • verified publisher icon easybuilders

add support for CP2K QM/MM in GROMACS easyblock

Open ostueker opened this issue 3 years ago • 4 comments
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This PR implements building GROMACS with CP2K QM/MM enabled.

As such a version of GROMACS needs to be compiled statically, which doesn't generate any libraries, the sanity_check needs to be adjusted to not expect any libs in such a case.

ostueker avatar Jun 17 '22 19:06 ostueker

I found an issue when building this for AVX512. Will push some changes to this soon.

ostueker avatar Jun 20 '22 13:06 ostueker

Resolved merge-conflict caused by changes in #2749 This PR is ready for review and this easyblock is already in use at ComputeCanada

ostueker avatar Jul 20 '22 19:07 ostueker

I've opened easybuilders/easybuild-easyconfigs#16362 with the missing easyconfigs to test this patch.

I'll add the check for pkg-config shortly.

ostueker avatar Oct 05 '22 15:10 ostueker

Thanks @Micket,

I've added some checks that CP2K has been compiled with library = True and that pkg-config was used. It also checks that pkg-config is has been loaded (e.g. as a build-dep).

Easyconfigs to test this enhancement are in: easybuilders/easybuild-easyconfigs#16362

ostueker avatar Oct 05 '22 20:10 ostueker