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Gromacs cray GPU + dynamic libs#951

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boegel merged 7 commits intoeasybuilders:developfrom
gppezzi:gromacs-cray
Jul 5, 2016
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Gromacs cray GPU + dynamic libs#951
boegel merged 7 commits intoeasybuilders:developfrom
gppezzi:gromacs-cray

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@gppezzi gppezzi commented Jun 7, 2016

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Comment thread easybuild/easyblocks/g/gromacs.py Outdated
lib_dir = os.getenv('%s_LIB_DIR' % libname)
libs = os.getenv('LIB%s' % libname)
self.cfg.update('configopts', '-DGMX_%s_USER="-L%s %s"' % (libname, lib_dir, libs))
if self.toolchain.name.startswith('Cray'):
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please use:

import easybuild.tools.toolchain as toolchain
...
    if self.toolchain.toolchain_family() == toolchain.CRAYPE:

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gppezzi commented Jun 8, 2016

@boegel any other remark or should I provide test reports for this version?
cc @lucamar

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Comment thread easybuild/easyblocks/g/gromacs.py Outdated
from easybuild.tools.systemtools import get_platform_name

from easybuild.tools.systemtools import get_shared_lib_ext
import easybuild.tools.toolchain as toolchain
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please move the import one up below the other import (keep them alphabetical), and collapse the two for systemtools:

from easybuild.tools.systemtools import get_platform_name , get_shared_lib_ext

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boegel commented Jun 9, 2016

@gppezzi one more tiny remark, seeing test reports that rely on this would be great

@boegel boegel added this to the v2.9.0 milestone Jun 9, 2016
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gppezzi commented Jun 9, 2016

Here's a first log, I'll now prepare the PR for the easyconfig file.

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boegel commented Jun 9, 2016

@gppezzi I'm seeing this with existing easyconfigs:

ERROR: Traceback (most recent call last):
  File "/user/scratchdelcatty/gent/gvo000/gvo00002/vsc40023/easybuild_easy_installed/lib/python2.6/site-packages/easybuild_framework-2.8.1-py2.6.egg/easybuild/main.py", line 114, in build_and_install_software
    (ec_res['success'], app_log, err) = build_and_install_one(ec, init_env)
  File "/user/scratch/gent/vsc400/vsc40023/easybuild_easy_installed/lib/python2.6/site-packages/easybuild_framework-2.8.1-py2.6.egg/easybuild/framework/easyblock.py", line 2358, in build_and_install_one
    result = app.run_all_steps(run_test_cases=run_test_cases)
  File "/user/scratch/gent/vsc400/vsc40023/easybuild_easy_installed/lib/python2.6/site-packages/easybuild_framework-2.8.1-py2.6.egg/easybuild/framework/easyblock.py", line 2274, in run_all_steps
    self.run_step(step_name, step_methods)
  File "/user/scratch/gent/vsc400/vsc40023/easybuild_easy_installed/lib/python2.6/site-packages/easybuild_framework-2.8.1-py2.6.egg/easybuild/framework/easyblock.py", line 2153, in run_step
    step_method(self)()
  File "/tmp/eb-Df_XrW/included-easyblocks/easybuild/easyblocks/gromacs.py", line 65, in configure_step
    if self.toolchain.options['dynamic']:
KeyError: 'dynamic'

So, you'll need to use

self.toolchain.options.get('dynamic', False):

since the dynamic toolchain option may not be defined...

@gppezzi gppezzi mentioned this pull request Jun 9, 2016
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boegel commented Jun 17, 2016

lgtm

there are a couple of other PRs for the GROMACS easyblock, I'll look into handling them together...

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boegel reviewed Jun 22, 2016
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Comment thread easybuild/easyblocks/g/gromacs.py Outdated
libs = os.getenv('LIB%s' % libname)
self.cfg.update('configopts', '-DGMX_%s_USER="-L%s %s"' % (libname, lib_dir, libs))
if self.toolchain.toolchain_family() == toolchain.CRAYPE:
self.cfg.update('configopts', '-DGMX_%s_USER="%s/libsci_gnu_mpi_mp.a"' % (libname, lib_dir))
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hardcoding the _gnu_ here means that this only works with CrayGNU

I've fixed this in #960 with a glob, cfr. ec6b342

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@gppezzi can you change this like I did in https://github.com/hpcugent/easybuild-easyblocks/pull/960/files#diff-a02b2451ce7221a206c1f64ba6758d33R158 (only the Cray-specific part in this if block), then I can merge this PR (and sync #960 after the merge)

@boegel boegel modified the milestones: v2.9.0, v2.8.2 Jul 4, 2016
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boegel commented Jul 5, 2016

retested with #951 & all existing GROMACS easyconfigs using Cray toolchains, looks good, so going in

Thanks @gppezzi and @lucamar!

@boegel boegel merged commit 1e04914 into easybuilders:develop Jul 5, 2016
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