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enable gipaw for QuantumESPRESSO 6.6#11905

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branfosj:20201217173123_new_pr_QuantumESPRESSO66
Dec 17, 2020
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enable gipaw for QuantumESPRESSO 6.6#11905
Micket merged 1 commit intoeasybuilders:developfrom
branfosj:20201217173123_new_pr_QuantumESPRESSO66

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@branfosj branfosj commented Dec 17, 2020 •
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(created using eb --new-pr)

qe-gipaw-6.6 is available now, so enable it in the build.

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branfosj commented Dec 17, 2020

@boegelbot please test @ generoso

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boegelbot commented Dec 17, 2020

@branfosj: Request for testing this PR well received on generoso

PR test command 'EB_PR=11905 EB_ARGS= /apps/slurm/default/bin/sbatch --job-name test_PR_11905 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

  • exit code: 0
  • output:
Submitted batch job 12316

Test results coming soon (I hope)...

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it is of no use to you (unless you think I have a bug, which I don't).

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Micket approved these changes Dec 17, 2020
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lgtm

@Micket Micket added this to the next release (4.3.3?) milestone Dec 17, 2020
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boegelbot commented Dec 17, 2020

Test report by @boegelbot
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in total)
generoso-c1-s-1 - Linux centos linux 8.2.2004, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz (haswell), Python 3.6.8
See https://gist.github.com/b10df9f96b28e46818d3141ba5286bd6 for a full test report.

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branfosj commented Dec 17, 2020

Test report by @branfosj
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in total)
bear-pg0211u03a.bear.cluster - Linux centos linux 7.8.2003, x86_64, Intel(R) Xeon(R) Gold 6248 CPU @ 2.50GHz (cascadelake), Python 3.6.8
See https://gist.github.com/104730fce4600d724b48a7b142dfdcc6 for a full test report.

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branfosj commented Dec 17, 2020

Test report by @branfosj
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in total)
bear-pg0211u38b.bear.cluster - Linux centos linux 8.2.2004, x86_64, Intel(R) Xeon(R) Gold 6248 CPU @ 2.50GHz (cascadelake), Python 3.6.8
See https://gist.github.com/0b626dcd93763f0c983a4cce9cb221e0 for a full test report.

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Micket commented Dec 17, 2020

Going in, thanks @branfosj!

@Micket Micket merged commit 6c60848 into easybuilders:develop Dec 17, 2020
@branfosj branfosj deleted the 20201217173123_new_pr_QuantumESPRESSO66 branch December 17, 2020 20:05
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Micket commented Dec 17, 2020

Test report by @Micket
FAILED
Build succeeded for 23 out of 24 (2 easyconfigs in this PR)
vera-c1 - Linux centos linux 7.9.2009, x86_64, Intel Xeon Processor (Skylake), Python 3.6.8
See https://gist.github.com/ff48d828ddf103d7eba81664e4e900fb for a full test report.

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Micket commented Dec 18, 2020

Hm, I encountered a bizarre error

I/apps/Test2/software/Compiler/GCC/8.3.0/libxc/4.3.4/include -I/apps/Test2/software/MPI/GCC/8.3.0/OpenMPI/3.1.4/ELPA/2019.11.001/include -I/apps/Test2/software/MPI/GCC/8.3.0/OpenMPI/3.1.4/HDF5/1.10.5/include -I/apps/Test2/software/MPI/GCC/8.3.0/OpenMPI/3.1.4/FFTW/3.3.8/include -I/apps/Test2/software/MPI/GCC/8.3.0/OpenMPI/3.1.4/ScaLAPACK/2.0.2/include -I/apps/Test2/software/Compiler/GCC/8.3.0/OpenBLAS/0.3.7/include -D__GFORTRAN -D__STD_F95  -D__OPENMP -D__MPI -D__PARA  -D__SCALAPACK  -D__LIBXC  -D__HDF5 -D__ELPA_2019 -D__FFTW3 -w  -Duse_beef -I/local/EB/build/QuantumESPRESSO/6.6/foss-2019b/qe-6.6//include -I/local/EB/build/QuantumESPRESSO/6.6/foss-2019b/qe-6.6//FoX/finclude -I/local/EB/build/QuantumESPRESSO/6.6/foss-2019b/qe-6.6//S3DE/iotk/include/ -I/apps/Test2/software/MPI/GCC/8.3.0/OpenMPI/3.1.4/ELPA/2019.11.001/include/elpa_openmp-2019.11.001 -I/apps/Test2/software/MPI/GCC/8.3.0/OpenMPI/3.1.4/HDF5/1.10.5/include -I/apps/Test2/software/Compiler/GCC/8.3.0/libxc/4.3.4/include -I/apps/Test2/software/MPI/GCC/8.3.0/OpenMPI/3.1.4/ELPA/2019.11.001/include/elpa_openmp-2019.11.001/modules laxlib.h -o laxlib.fh
make[1]: I/apps/Test2/software/Compiler/GCC/8.3.0/libxc/4.3.4/include: Command not found

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branfosj commented Dec 18, 2020

My equivalent line is:

mpicc -E -I/rds/bear-apps/devel/eb-sjb-up/EL7/EL7-cascadelake/software/libxc/4.3.4-GCC-8.3.0/include -I/rds/bear-apps/devel/eb-sjb-up/EL7/EL7-cascadelake/software/ELPA/2019.11.001-foss-2019b/include -I/rds/bear-apps/devel/eb-sjb-up/EL7/EL7-cascadelake/software/HDF5/1.10.5-gompi-2019b/include -I/rds/bear-apps/devel/eb-sjb-up/EL7/EL7-cascadelake/software/FFTW/3.3.8-gompi-2019b/include -I/rds/bear-apps/devel/eb-sjb-up/EL7/EL7-cascadelake/software/ScaLAPACK/2.0.2-gompi-2019b/include -I/rds/bear-apps/devel/eb-sjb-up/EL7/EL7-cascadelake/software/OpenBLAS/0.3.7-GCC-8.3.0/include -D__GFORTRAN -D__STD_F95  -D__OPENMP -D__MPI -D__PARA  -D__SCALAPACK  -D__LIBXC  -D__HDF5 -D__ELPA_2019 -D__FFTW3 -w  -Duse_beef -I/dev/shm/build-branfosj-admin/branfosj-admin-up/QuantumESPRESSO/6.6/foss-2019b/qe-6.6//include -I/dev/shm/build-branfosj-admin/branfosj-admin-up/QuantumESPRESSO/6.6/foss-2019b/qe-6.6//FoX/finclude -I/dev/shm/build-branfosj-admin/branfosj-admin-up/QuantumESPRESSO/6.6/foss-2019b/qe-6.6//S3DE/iotk/include/ -I/rds/bear-apps/devel/eb-sjb-up/EL7/EL7-cascadelake/software/ELPA/2019.11.001-foss-2019b/include/elpa_openmp-2019.11.001 -I/rds/bear-apps/devel/eb-sjb-up/EL7/EL7-cascadelake/software/HDF5/1.10.5-gompi-2019b/include -I/rds/bear-apps/devel/eb-sjb-up/EL7/EL7-cascadelake/software/libxc/4.3.4-GCC-8.3.0/include -I/rds/bear-apps/devel/eb-sjb-up/EL7/EL7-cascadelake/software/ELPA/2019.11.001-foss-2019b/include/elpa_openmp-2019.11.001/modules laxlib.h -o laxlib.fh

The initial mpicc -E - has gone missing.

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Micket commented Dec 18, 2020

Test report by @Micket
FAILED
Build succeeded for 1 out of 2 (2 easyconfigs in this PR)
vera-c1 - Linux centos linux 7.9.2009, x86_64, Intel Xeon Processor (Skylake), Python 3.6.8
See https://gist.github.com/2b9919354b15afef3e82886ab2fdf2d0 for a full test report.

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Micket commented Dec 18, 2020

Test report by @Micket
FAILED
Build succeeded for 1 out of 2 (2 easyconfigs in total)
vera-c1 - Linux centos linux 7.9.2009, x86_64, Intel Xeon Processor (Skylake), Python 2.7.5
See https://gist.github.com/2213543c0cda2ac01d1929e4764d3ff3 for a full test report.

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Micket commented Dec 18, 2020

well I have no idea what went wrong with my builds in my Test-tree. But, it does work for my normal cluster tree. I had to rebuild libxc first for intel, thus the last failure. So, just ignore my build failures

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boegel commented Dec 27, 2020

@Micket Looks like you were missing the fix from easybuilders/easybuild-easyblocks#2221?

@boegel boegel changed the title QuantumESPRESSO 6.6: enable gipaw enable gipaw for QuantumESPRESSO 6.6 Dec 27, 2020
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