By the way, make check runs through for me if I add a second parameter to --with-max-am (--with-max-am=%d,%d). I wonder how that works for cp2k, because they don't have that (took the hint from the compile script in libint).
Greetings André ----- Am 29. Mai 2020 um 18:05 schrieb Andre Gemuend [email protected]: > Hi Kenneth, > > in fact, I think I misunderstood the prebuilt packages and the build process. > > I seems we first need to build the libint compiler, then the export library, > then build that. The libint configure that is available after autogen.sh > doesn't even know "--enable-fortran". Only the export package, which is also > what is provided as "libint-cp2k". I'm currently looking into it. > > Greetings > André > > ----- Am 29. Mai 2020 um 14:02 schrieb Kenneth Hoste [email protected]: > >> On 29/05/2020 12:37, André Gemünd wrote: >>> Hi Kenneth, >>> >>> I'm currently trying with the following and its building since roughly 2 >>> hours, >>> on a single core though although it was called with -j 32. >> >> I'm seeing the same thing, I'm not sure you can make it build in parallel... >> >> I also tried with lmax=4, and that finished building after ~45min only >> to fail in "make check" with: >> >> In file included from ../../include/libint2/engine.h(988), from >> ../../include/libint2/cxxapi.h(41), >> from ../../include/libint2.hpp(24), from test.cc(24): >> ../../include/libint2/./engine.impl.h(627): error: identifier >> "LIBINT2_MAX_AM_default1" is undefined BOOST_PP_LIST_FOR_EACH_PRODUCT( >> ^ >> >> compilation aborted for test.cc (code 2) >> make[1]: *** [test.o] Error 2 >> >> >> The generated configure command was using this: >> >> --enable-eri=1 --enable-eri2=1 --enable-eri3=1 --with-max-am=4 >> --with-eri-max-am=4,3 --with-eri2-max-am=6,5 --with-eri3-max-am=6,5 >> --enable-shared --with-pic >> >> >> Should be OK, no? >> >> >>> >>> easyblock = 'ConfigureMake' >>> name = 'Libint' >>> version = '2.6.0' >>> >>> homepage = 'https://github.com/evaleev/libint' >>> description = """Libint library is used to evaluate the traditional >>> (electron >>> repulsion) and certain novel two-body >>> matrix elements (integrals) over Cartesian Gaussian functions used in >>> modern >>> atomic and molecular theory.""" >>> >>> toolchain = {'name': 'foss', 'version': '2020a'} >>> toolchainopts = {'pic': True, 'cstd': 'c++11'} >>> >>> source_urls = ['https://github.com/evaleev/libint/archive'] >>> sources = ['v%(version)s.tar.gz'] >>> checksums = >>> ['4ae47e8f0b5632c3d2a956469a7920896708e9f0e396ec10071b8181e4c8d9fa'] >>> >>> builddependencies = [ >>> ('Autotools', '20180311'), >>> ('GMP', '6.2.0'), >>> ('Boost', '1.72.0'), >>> ('Eigen', '3.3.7', '', True), >>> ('MPFR', '4.0.2'), >>> ('Python', '2.7.18'), >>> ] >>> >>> preconfigopts = './autogen.sh && ' >>> >>> _lmax = 7 >>> >>> # configure opts motivated by cp2k: >>> # https://github.com/cp2k/libint-cp2k/blob/master/Jenkinsfile >>> configopts = '--enable-fortran --enable-eri=1 --enable-eri2=1 >>> --enable-eri3=1 \ >>> --with-max-am=%d \ >>> --with-eri-max-am=%d,%d \ >>> --with-eri2-max-am=%d,%d \ >>> --with-eri3-max-am=%d,%d \ >>> --with-opt-am=3 ' % (_lmax, _lmax, _lmax-1, _lmax+2, >>> _lmax+1, _lmax+2, _lmax+1) >>> >>> moduleclass = 'chem' >>> >>> Greetings >>> André >>> >>> ----- Am 29. Mai 2020 um 11:35 schrieb Kenneth Hoste [email protected]: >>> >>>> On 29/05/2020 10:46, André Gemünd wrote: >>>>> Hi Kenneth, >>>>> >>>>> thanks for that. I'm at a similar point but using foss-2020a. I also >>>>> wanted to >>>>> do Intel afterwards, but I thought I'd start with foss because I had some >>>>> very >>>>> weird errors with CP2k and Intel in the past. I'm currently looking more >>>>> closely at Libint (https://github.com/evaleev/libint/wiki) >>>>> >>>>> According to that and the buildflags the cp2k people use, we should be >>>>> building >>>>> Libint with >>>>> >>>>> --enable-eri=1 --enable-eri2=1 --enable-eri3=1 \ >>>>> --with-max-am=${LMAX} \ >>>>> --with-eri-max-am=${LMAX},$((LMAX-1)) \ >>>>> --with-eri2-max-am=$((LMAX+2)),$((LMAX+1)) \ >>>>> --with-eri3-max-am=$((LMAX+2)),$((LMAX+1)) \ >>>>> --with-opt-am=3 >>>>> >>>>> I don't see the easyblock doing that, or did I miss it? >>>> That should be done in the Libint easyconfig, indeed, I'll look into >>>> that as well. >>>> >>>>> I'm also wondering if it might make sense to put the lmax option in the >>>>> name of >>>>> the package to be a bit more generic? On the other hand, increasing lmax >>>>> apparently only increases buildtime and library size (according to the >>>>> README >>>>> here: https://github.com/cp2k/libint-cp2k). The cp2k guys themselves offer >>>>> prebuilt binaries for up to lmax 7, so maybe that should be our goto as >>>>> well? >>>>> Enabling fortran is not a disadvantage for any other use, so that would >>>>> be make >>>>> the library as generic as possible I guess? >>>> I think it indeed makes perfect sense to "tag" Libint with versionsuffix >>>> = '-lmax-7', and not hold back there, unless the build blows up to >>>> taking hours and consuming GBs of disk space in the installation >>>> directory (and even then...). >>>> >>>>> Also, it doesn't really matter, but is Python really needed as a >>>>> builddep? I >>>>> guess I'll try it out. >>>> It was added for a reason probably, but I can double check on that... >>>> >>>> Could be to avoid relying on the system Python (which could also be >>>> Python 3). >>>> >>>> >>>> regards, >>>> >>>> Kenneth >>>> >>>>> Cheers >>>>> André >>>>> >>>>> ----- Am 28. Mai 2020 um 22:13 schrieb Kenneth Hoste >>>>> [email protected]: >>>>> >>>>>> We have requests for CP2K 7.1, so it's on my TODO list. >>>>>> >>>>>> I didn't get very far yet, but I'll share what I have: >>>>>> >>>>>> * changes to CP2K easyblock: >>>>>> https://github.com/easybuilders/easybuild-easyblocks/pull/2069 >>>>>> >>>>>> * easyconfigs for CP2K 7.1 + deps (doesn't work yet): >>>>>> https://github.com/easybuilders/easybuild-easyconfigs/pull/10714 >>>>>> >>>>>> To test: >>>>>> >>>>>> eb --include-easyblocks-from-pr 2069 --from-pr 10714 --robot >>>>>> >>>>>> >>>>>> Any help is welcome :) >>>>>> >>>>>> >>>>>> regards, >>>>>> >>>>>> Kenneth >>>>>> >>>>>> On 28/05/2020 15:55, André Gemünd wrote: >>>>>>> Dear Loris, >>>>>>> >>>>>>> I just found this message from January because I was looking for CP2k >>>>>>> 7.1 as >>>>>>> well. Did you make any progress with that? >>>>>>> >>>>>>> Best Greetings >>>>>>> André >>>>>>> >>>>>>> ----- Am 27. Jan 2020 um 15:51 schrieb Loris Bennett >>>>>>> [email protected]: >>>>>>> >>>>>>>> Hi, >>>>>>>> >>>>>>>> I was wondering whether any work is going on regarding an EB/EC for >>>>>>>> CP2L >>>>>>>> 7.1. The directory structure seems to have changed such that there is >>>>>>>> no longer a directory 'makefiles' in the top-level directory, so this >>>>>>>> bit of the EC >>>>>>>> >>>>>>>> def build_step(self): >>>>>>>> """Start the actual build >>>>>>>> - go into makefiles dir >>>>>>>> - patch Makefile >>>>>>>> -build_and_install >>>>>>>> """ >>>>>>>> >>>>>>>> makefiles = os.path.join(self.cfg['start_dir'], 'makefiles') >>>>>>>> change_dir(makefiles) >>>>>>>> >>>>>>>> fails. >>>>>>>> >>>>>>>> Cheers, >>>>>>>> >>>>>>>> Loris >>>>>>>> >>>>>>>> -- >>>>>>>> Dr. Loris Bennett (Mr.) >> >>>>>> ZEDAT, Freie Universität Berlin Email >> >>>>>> [email protected] > > -- > Dipl.-Inf. André Gemünd, Leiter IT / Head of IT > Fraunhofer-Institute for Algorithms and Scientific Computing > [email protected] > Tel: +49 2241 14-2193 > /C=DE/O=Fraunhofer/OU=SCAI/OU=People/CN=Andre Gemuend -- Dipl.-Inf. André Gemünd, Leiter IT / Head of IT Fraunhofer-Institute for Algorithms and Scientific Computing [email protected] Tel: +49 2241 14-2193 /C=DE/O=Fraunhofer/OU=SCAI/OU=People/CN=Andre Gemuend
