Re: [easybuild] EB/EC for CP2K 7.1?
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
andre.gemu...@scai.fraunhofer.de:
> 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 kenneth.ho...@ugent.be:
>
>> 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 kenneth.ho...@ugent.be:
>>>
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
Re: [easybuild] EB/EC for CP2K 7.1?
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 kenneth.ho...@ugent.be:
> 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 kenneth.ho...@ugent.be:
>>
>>> 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
Re: [easybuild] EB/EC for CP2K 7.1?
Hi Kenneth, I have built CP2K 7.1 with the toolchains CrayGNU and CrayIntel using CUDA and without it (I did not use the CP2K easyblock, but just MakeCp with the CP2K architecture file loaded as a patch) at CSCS. For Libint, I switched to Libint-CP2K to make it work smoothly, you can find the easyconfigs here: https://github.com/easybuilders/CSCS/tree/master/easybuild/easyconfigs/l/Libint-CP2K Best, Luca 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? -- Luca Marsella, PhD CSCS Swiss National Supercomputing Centre Via Trevano 131 6900 Lugano Switzerland
Re: [easybuild] EB/EC for CP2K 7.1?
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 kenneth.ho...@ugent.be:
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 kenneth.ho...@ugent.be:
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?
Re: [easybuild] EB/EC for CP2K 7.1?
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 kenneth.ho...@ugent.be:
> 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 kenneth.ho...@ugent.be:
>>
>>> 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
loris.benn...@fu-berlin.de:
> 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
> """
>
Re: [easybuild] EB/EC for CP2K 7.1?
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 kenneth.ho...@ugent.be:
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 loris.benn...@fu-berlin.de:
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 loris.benn...@fu-berlin.de
Re: [easybuild] EB/EC for CP2K 7.1?
Dear André and Kenneth, I haven't been following this up - the user who wanted it didn't nag me enough and now seems to be happy using 6.1 (despite it supposedly having a bug which was fixed in 7.1). But I'll have a go at building with the PRs. Cheers, Loris Kenneth Hoste writes: > 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 >> loris.benn...@fu-berlin.de: >> >>> 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 loris.benn...@fu-berlin.de > -- Dr. Loris Bennett (Mr.) ZEDAT, Freie Universität Berlin Email loris.benn...@fu-berlin.de
