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GPAW version 1.3.0 with PAW atomic setups #5613

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mikstr
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@mikstr mikstr commented Jan 10, 2018

(created using eb --new-pr)

@schiotz
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schiotz commented Jan 10, 2018

Test report by @schiotz
SUCCESS
Build succeeded for 4 out of 4 (1 easyconfigs in this PR)
thul.fysik.dtu.dk - Linux centos linux 7.4.1708, Intel(R) Xeon(R) CPU E5-2670 0 @ 2.60GHz, Python 2.7.5
See https://gist.github.com/dd4ea3293f45303917730cf5bbbd64d1 for a full test report.

+if 'blas' in libraries:
+ libraries.remove('blas')
+if 'lapack' in libraries:
+ libraries.remove('lapack')
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@migueldiascosta migueldiascosta Apr 11, 2018

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there are other libraries than can already have been detected by get_system_config, e.g. f77blas, cblas, atlas (see test report). imho, it would be better to completely ignore the previous contents of libraries

+libraries += ['readline']
+
+# Use BLAS and LAPACK libraries from EasyBuild
+path = os.getenv('EBROOTOPENBLAS')
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@migueldiascosta migueldiascosta Apr 11, 2018

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wouldn't it be better to make this script more generic w.r.t. toolchains? e.g.

libraries = [libfile[3:-2] for libfile in os.getenv('LAPACK_STATIC_LIBS').split(',')]
mpi_libraries = [libfile[3:-2] for libfile in os.getenv('SCALAPACK_STATIC_LIBS').split(',')]

should work for any toolchain.

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+1 for making this more generic if possible

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Test report by @migueldiascosta
FAILED
Build succeeded for 5 out of 6 (6 easyconfigs in this PR)
grc-cluster1 - Linux centos 6.9, Intel(R) Xeon(R) CPU E5-2640 0 @ 2.50GHz, Python 2.7.14
See https://gist.github.com/3b6af114a4eac900c78cfa11cb9a1450 for a full test report.

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mikstr commented Sep 21, 2018

superseded by PR #6514

@mikstr mikstr closed this Sep 21, 2018
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4 participants