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EasyBlock for OpenMM 6.3#880

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thiell wants to merge 3 commits intoeasybuilders:developfrom
stanford-rc:develop_openmm
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EasyBlock for OpenMM 6.3#880
thiell wants to merge 3 commits intoeasybuilders:developfrom
stanford-rc:develop_openmm

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@thiell
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@thiell thiell commented Mar 29, 2016

Originally installed with EasyBuild 2.3

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EasyBlock for OpenMM 6.3
dca5840 
Originally installed with EasyBuild 2.3
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hpcugentbot commented Mar 29, 2016

Automatic reply from Jenkins: Can I test this?

@thiell thiell mentioned this pull request Mar 29, 2016
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boegel commented Mar 31, 2016

Jenkins: ok to test

@boegel boegel added this to the v2.x milestone Mar 31, 2016
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hpcugentbot commented Mar 31, 2016

Easyblocks unit test suite PASSed (see https://jenkins1.ugent.be/job/easybuild-easyblocks-pr-builder/1870/console for more details).

This pull request is now ready for review/testing.

Please try and find someone who can tackle this; contact @boegel if you're not sure what to do.

boegel
boegel reviewed Mar 31, 2016
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easybuild/easyblocks/o/openmm.py
self.cfg.update('configopts', "-DCMAKE_BUILD_TYPE=Release")

#self.cfg.update('configopts', "-DOPENMM_BUILD_SHARED_LIB=OFF")
#self.cfg.update('configopts', "-DOPENMM_BUILD_STATIC_LIB=ON")
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@boegel boegel Mar 31, 2016

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@thiell Is there missing logic to control this?

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boegel commented Mar 31, 2016

@thiell: I played around with this a bit, but it doesn't seem to work for me... The configure step is failing with:

CMake Error: The following variables are used in this project, but they are set to NOTFOUND.                                                                                                                                                                               Please set them or make sure they are set and tested correctly in the CMake files:                                                                                                                                                                                         CUDA_CUDA_LIBRARY (ADVANCED)                                                                                                                                                                                                                                                   linked by target "OpenMMCUDA" in directory /tmp/vsc40023/easybuild_build/OpenMM/6.3/foss-2016a/openmm-6.3/platforms/cuda/sharedTarget

Also, in your OpenMM easyconfig in easybuilders/easybuild-easyconfigs#2798, CUDA is not listed as a dependency, while the easyblock enforces this?
It seems like that could be related to the problem I'm running into.

W.r.t. the style remarks & suggestions: I tackled those myself, see https://github.com/stanford-rc/easybuild-easyblocks/pull/1. If you merge than in, this PR will be updated.

@thiell
Merge pull request #1 from boegel/develop_openmm
86d4fb6 
minor enhancements and style fixes to OpenMM easyblock
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hpcugentbot commented Mar 31, 2016

Easyblocks unit test suite PASSed (see https://jenkins1.ugent.be/job/easybuild-easyblocks-pr-builder/1871/console for more details).

This pull request is now ready for review/testing.

Please try and find someone who can tackle this; contact @boegel if you're not sure what to do.

@boegel boegel modified the milestones: 3.x, 4.x Feb 20, 2020
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