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modified: p/PSI4/PSI4-1.3.2-intel-2017c-Py-3.6.eb

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Lukáš Krupčík 2020-03-02 13:30:00 +01:00
parent fdf510ac0a
commit fa3a119c9c
1 changed files with 3 additions and 2 deletions
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p/PSI4/PSI4-1.3.2-intel-2017c-Py-3.6.eb
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@ -25,7 +25,8 @@ dependencies = [
# Tried with intel/201{7,8}b, and versions 1.1.12, and 1.2.1
# See in more details: https://github.com/PCMSolver/pcmsolver/issues/159
# ('PCMSolver', '1.2.1'),
('CheMPS2', '1.8.9'),
# ('CheMPS2', '1.8.9'),
('HDF5', '1.10.6', '-parallel'),
# Tests are failing with pytest 3.9.2
('pytest', '5.3.5', '', ('Py', '3.6')),
('networkx', '2.1', '', ('Py', '3.6')),
@ -45,7 +46,7 @@ configopts = '-DENABLE_MPI=ON -DENABLE_PLUGINS=ON -DENABLE_XHOST=OFF '
configopts += '-DPYMOD_INSTALL_LIBDIR=/python3.6/site-packages '
# Add bundled (downloaded) packages
# -DENABLE_simint=ON does not work with intel/2018, so have to make with GCCcore
configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2=ON -DENABLE_CheMPS2=ON'
configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2=ON -DENABLE_CheMPS2=ON -DCMAKE_DISABLE_FIND_PACKAGE_CheMPS2=ON '
# runtest uses ctest, and some of the thests have to be manually local_compared
# to the reference output (those tests are marked failed)