{chem}[intel/2015a] ABINIT 7.11.6 + libxc 2.2.2 (REVIEW)

[boegel]

No description provided.

[hpcugentbot]

Refer to this link for build results (access rights to CI server needed):
https://jenkins1.ugent.be/job/easybuild-easyconfigs-pr-builder/2800/
Test PASSed.

[boegel]

build doesn't work yet, configure currently fails at:

...
 ==============================================================================
 === Connectors / Fallbacks                                                 ===
 ==============================================================================

checking for the requested transferable I/O support... etsf_io+netcdf
checking whether to select a fallback for netcdf... no
checking netcdf.h usability... yes
checking netcdf.h presence... yes
checking for netcdf.h... yes
checking for Fortran module includes... none required
checking whether NetCDF Fortran wrappers work... no

        +--------------------------------------------------------------+
        | Connector detection failure                                  |
        +--------------------------------------------------------------+
...

@gmatteo: any idea what we're doing wrong?

This is our current configure command:

./configure
--prefix=/gpfs/scratch/projects/project_gpilot/vsc40023/software/ABINIT/7.11.6-intel-2015a
--with-mpi-prefix=$EBROOTIMPI/intel64
--with-trio-flavor='etsf_io+netcdf'
--with-dft=flavor='libxc'
--with-netcdf-incs="-I$EBROOTNETCDF/include -I$EBROOTNETCDFMINFORTRAN/include"
--with-netcdf-libs="-L$EBROOTNETCDF/lib -lnetcdf -L$EBROOTNETCDFMINFORTRAN/lib -lnetcdff"
--with-libxc-incs="-I$EBROOTLIBXC/include"
--with-netcdf-libs="-L$EBROOTLIBXC/lib -lxc"

You told me to also pass this via a file specified via --with-config-file, but that's not done here yet.

Can this be specified on the configure command line, rather than via a config file?

fcflags_opt_43_ptgroups='-O0 -g -extend-source'

[boegel]

current last public release is 7.10.4, so we should add another easyconfig for that?

http://www.abinit.org/downloads/abinit-packages

[boegel]

see #1650

[gmatteo]

Hi,

--with-netcdf-libs="-L$EBROOTLIBXC/lib -lxc"
should be replaced with --with-libxc-libs

fcflags_opt_43_ptgroups='-O0 -g -extend-source'
is a trick I use to speed up the compilation because the compiler takes a lot of time to
compile the code in this directory. You can ignore this option in easybuild

[JensTimmerman]

typo here netcdf should be libxc

[hpcugentbot]

Refer to this link for build results (access rights to CI server needed):
https://jenkins1.ugent.be/job/easybuild-easyconfigs-pr-builder/3157/
Easyconfigs unit test suite PASSed (see https://jenkins1.ugent.be/job/easybuild-easyconfigs-pr-builder/3157/console for more details).

This pull request is now ready for review/testing.

Please try and find someone who can tackle this; contact @boegel if you're not sure what to do.

[hpcugentbot]

Refer to this link for build results (access rights to CI server needed):
https://jenkins1.ugent.be/job/easybuild-easyconfigs-pr-builder/3160/
Easyconfigs unit test suite PASSed (see https://jenkins1.ugent.be/job/easybuild-easyconfigs-pr-builder/3160/console for more details).

This pull request is now ready for review/testing.

Please try and find someone who can tackle this; contact @boegel if you're not sure what to do.

[boegel]

Test report by @boegel
FAILED
Build succeeded for 1 out of 2 (2 easyconfigs in this PR)
Linux SL 6.6, Intel(R) Xeon(R) CPU E5-2670 0 @ 2.60GHz, Python 2.6.6
See https://gist.github.com/18ff11464fc5fe9bbbda for a full test report.

[hpcugentbot]

Refer to this link for build results (access rights to CI server needed):
https://jenkins1.ugent.be/job/easybuild-easyconfigs-pr-builder/3174/
Easyconfigs unit test suite PASSed (see https://jenkins1.ugent.be/job/easybuild-easyconfigs-pr-builder/3174/console for more details).

This pull request is now ready for review/testing.

Please try and find someone who can tackle this; contact @boegel if you're not sure what to do.

[boegel]

Test report by @boegel
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in this PR)
Linux SL 6.6, Intel(R) Xeon(R) CPU E5-2670 0 @ 2.60GHz, Python 2.6.6
See https://gist.github.com/3ab0987bdcdc9532b986 for a full test report.

[boegel]

Going in, thanks for the feedback @gmatteo, and @JensTimmerman for the review!