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Add libint package#1264

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tgamblin merged 5 commits intospack:developfrom
adamjstewart:features/libint
Sep 29, 2016
Merged

Add libint package#1264
tgamblin merged 5 commits intospack:developfrom
adamjstewart:features/libint

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@adamjstewart adamjstewart commented Jul 15, 2016

[email protected] is a dependency for CP2K. I also added support for newer versions as well.

@adamjstewart adamjstewart changed the title Add libint package [WIP] Add libint package Jul 16, 2016
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adamjstewart commented Jul 16, 2016

Going to add some additional configure flags needed by CP2K on Monday

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adamjstewart commented Jul 18, 2016

For reference, here are the CP2K installation instructions for libint:

# LIBINT: configure, build, and install
# Version 1.1.5 (tested)
#
# $ env \
#   AR=xiar \
#   FC=ifort F77=ifort F90=ifort FCFLAGS="-O2 -xHost -ipo" \
#   CC=icc CFLAGS="-O2 -xHost -ipo" \
#   CXX=icpc CXXFLAGS="-O2 -xHost -ipo" \
#   ./configure --prefix=$HOME/libint \
#     --with-cc-optflags="-O2 -xHost -ipo" \
#     --with-cxx-optflags="-O2 -xHost -ipo" \
#     --with-libint-max-am=5 \
#     --with-libderiv-max-am1=4
# $ make
# $ make install
# $ make realclean
#
#LIBINTROOT = $(HOME)/libint

davydden
davydden reviewed Jul 18, 2016
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var/spack/repos/builtin/packages/libint/package.py
if which('xiar'):
env['AR'] = 'xiar'

env['CFLAGS'] = optflags
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i think now one can set flags from packages.yaml (never used it myself though), maybe apply default flags only when nothing is set there?

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adamjstewart commented Jul 18, 2016

And here are the CP2K instructions for installing libxc:

# LIBXC: configure, build, and install
# Version 2.2.2 (tested)
#
# $ env \
#   AR=xiar \
#   FC=ifort F77=ifort F90=ifort FCFLAGS="-O2 -xHost -ipo" \
#   CC=icc CFLAGS="-O2 -xHost -ipo" \
#   ./configure --prefix=$HOME/libxc
# $ make
# $ make install
# $ make clean
#
#LIBXCROOT = $(HOME)/libxc

@adamjstewart adamjstewart changed the title [WIP] Add libint package Add libint package Jul 21, 2016
@adamjstewart adamjstewart mentioned this pull request Jul 30, 2016
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alalazo commented Aug 17, 2016

@adamjstewart are you still working on this ?

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adamjstewart commented Aug 17, 2016

@alalazo Nope, it's ready as far as I'm concerned. There were some concerns about my use of optimization flags but I'm still not sure what the best way to do that is.

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alalazo commented Aug 19, 2016

@adamjstewart Does the latest libint build for you ? For me it's complaining at configure about :

checking for gmpxx.h... no
configure: error: cannot link against GMP C++ library. Please get the latest GMP with support for C++. It can be obtained at gmplib.org .

Should we --enable-cxx in gmp within this PR ?

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adamjstewart commented Aug 19, 2016 •
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@alalazo It worked before, let me try it again. Rebased.

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adamjstewart commented Aug 19, 2016 •
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@alalazo It works for me:

checking gmpxx.h usability... yes
checking gmpxx.h presence... yes
checking for gmpxx.h... yes
checking if GMP C++ library is usable... yes

Not sure why it's not working for you. But I also see no reason not to build gmp with --enable-cxx. I'm surprised it's off by default. I'll try that out just to make sure it works.

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adamjstewart commented Aug 19, 2016

@alalazo Added the flag to GMP and both packages pass all of their tests. If you want to try it out, you may need to force pull because I rebased the branch. Let me know if you catch any other bugs!

@alalazo alalazo mentioned this pull request Sep 4, 2016
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adamjstewart commented Sep 29, 2016

Ping @tgamblin. How do you feel about this PR?

@tgamblin tgamblin merged commit deb1cb4 into spack:develop Sep 29, 2016
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alalazo commented Sep 29, 2016

@adamjstewart Tomorrow I'll try to port cp2k support for libint

@adamjstewart adamjstewart deleted the features/libint branch September 30, 2016 15:06
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@adamjstewart @alalazo @davydden @becker33 @tgamblin