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{chem}[intel/2018b] PSI4 1.2.1 (REVIEW) #7109
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easybuild/easyconfigs/d/deepdiff/deepdiff-3.3.0-intel-2018b-Python-2.7.15.eb
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easybuild/easyconfigs/n/networkx/networkx-2.2-intel-2018b-Python-2.7.15.eb
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easybuild/easyconfigs/p/PSI4/PSI4-1.2.1_fix_cmake_release.patch
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easybuild/easyconfigs/p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb
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# Tests are failing with pytest 3.9.2 | ||
('pytest', '3.8.2', versionsuffix), | ||
('networkx', '2.2', versionsuffix), | ||
('deepdiff', '3.3.0', versionsuffix), |
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@hajgato Please include a commented out entry for PCMSolver
, and explain why it's excluded for now.
Also, why are libxc
, Libint
& co not included as deps (given the updates to the easyblock in easybuilders/easybuild-easyblocks#1568)?
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@boegel
I did not include libxc
and Libint
, because those should be installed with CMake
, with specific options. The current libxc
and Libint
are built with configure
, not with CMake
, plus PSI4
have specific requirements for Libint
with a unified libderiv
includedir, and with a different scheme of libint-max-am
and libderiv-max-am1
. Further compilations, that with the CMake
cannot enable r12
options for Libint
. As a consequence, I should use a specific version of Libint
for PSI4, (which would be not compatible with a possible future version of CP2K
and a new version of libxc
which was built with CMake
instead of the existing configure
. The moment I faced this problem, the psi
easyblock was already done, and I did not delete that part.
If you wish, I can make the PSI4 specific Libint
and libxc
easyconfigs with the -PSI4
suffix, and/or I can delete the Libint
and libxc
parts from the psi
easyblock.
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So what happens if we don't provide libxc
and Libint
as dependencies ourselves? Are they downloaded on the fly during the installation of PSI4
? If so, that's a good reason to include them as dependencies instead imho, even if they are very specific to PSI4
(but we should try and make them a bit more generic if possible by not using PSI
in the versionsuffix
).
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@boegel
Yes, they downloaded and built automatically. I am not sure in case of libxc
that it can be replaced by a generic one, as it will clash with CP2K
(see for specific include dir). Maybe in the case of Libint
we can make a more generic easyconfig, but then we have to change the existing Libint
with ConfigureMake
to CMakeMake
, and I am not sure about the consequences. As I added a comment in the psi
easyblock, it is possible to use the non-CMake build versions, but then one have to provide a corresponding Find<library-name>.cmake
scipts. I think this would lead too far, so we do need the -PSI4
suffixes.
The basic problem is that the pirmary PSI4
distribution is with conda, so we do have to be happy that we can still build it from source.
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(especially, because configure possibilities are different in libxc
with CMake and configure, not sure whats the situation in case of Libint
)
I do feel that in this case the lets use all deps built by EB is just too much effort, because as a matter of fact, all extra suites should be EB build, like dkh
, gdma
, resp
, snsmp2
, etc. along with Libint
, libxc
, gau2grid
, and pybind11
) Well, this is a conswquence of a modularly built application....
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Ugh, what a mess... OK, let's leave it as is then, and revisit later when we find time for it (yeah, right...)
easybuild/easyconfigs/p/PSI4/PSI4-1.2.1_fix_cmake_release.patch
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easybuild/easyconfigs/p/pytest/pytest-3.8.2-intel-2018b-Python-2.7.15.eb
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easybuild/easyconfigs/d/deepdiff/deepdiff-3.3.0-intel-2018b-Python-2.7.15.eb
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@boegel Changed CMake build type from |
Test report by @boegel |
Test report by @boegel |
Test report by @boegel |
Going in, thanks @hajgato! |
needs easybuilders/easybuild-easyblocks#1568
PCMSolver
(tried1.1.12
, and1.2.1
versions) cannot compiled withintel
compilers, even using-O0
and generic architecture.(see PCMSolver/pcmsolver#159)