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.
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
