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]
