{phys}[intel/2016b] BAGEL v1.1.1#6332
Conversation
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Test report by @vanzod |
| is a parallel electronic-structure program.""" | ||
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| toolchain = {'name': 'intel', 'version': '2016b'} | ||
| # Note: A compiler bug in template deduction prevents newer versions of icpc to compile this software. |
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Any reference to more details on this issue (e.g. a URL where the bug is discussed)? If so, please include it as a comment as well, and maybe move this comment above the toolchain = line?
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I may have been to hasty to call it a compiler bug. I did a lot more (tedious) debugging and it all boils down to boost_serialization, and is probably related to https://github.com/nubakery/bagel/blob/master/src/util/serialization.h#L104
Only seems to affect the more recent icpc versions though. GCC compiles without errors.
So, I'm not sure if it's a compiler bug, boost-bug, and I have no link.
Poking around and trying different thing in serialization.h didn't help either, so I have no patch (GCC doesn't seem to care whether or not these shared_ptr specializations are present, compiles either way).
But, as bagel doesn't really support OpenBLAS either (qsimulate-open/bagel#116, qsimulate-open/bagel#117) i couldn't go for foss. Though, that issue should be resolved in the next release of OpenBLAS and bagel.
I currently are not building any g*mkl toolchains, but those would probably be the best fit for BAGEL.
| preconfigopts = 'sed -i "s|-gcc-mt||g" configure.ac && ' | ||
| preconfigopts += './autogen.sh && ' | ||
| preconfigopts += 'CXXFLAGS="$CXXFLAGS -DNDEBUG" ' | ||
| configopts = ' --with-boost=$BOOST_ROOT --with-mpi=intel --enable-mkl --with-libxc ' |
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@Micket Please move this block up, above sanity_check_paths (just to follow the order we use in other easyconfigs)
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| sanity_check_paths = { | ||
| 'files': ['bin/BAGEL', 'lib/libbagel.so'], |
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@Micket Please use SHLIB_EXT rather than hardcoding .so:
sanity_check_paths = {
+ 'files': ['bin/BAGEL', 'lib/libbagel.%s' % SHLIB_EXT],| version = '1.1.1' | ||
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| homepage = "http://www.nubakery.org" | ||
| description = """BAGEL (Brilliantly Advanced General Electronic-structure Lirary) |
| builddependencies = [ | ||
| ('Autoconf', '2.69'), | ||
| ('Automake', '1.15'), | ||
| ('libtool', '2.4.6'), |
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Replace all those build dependencies with the equivalent ('Autotools', '20150215') bundle
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Test report by @boegel |
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Test report by @boegel |
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Going in, thanks @Micket! |
(created using
eb --new-pr)