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don't disable building of third and fourth derivates in libxc 6.1.0 #18467

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Merged
casparvl merged 3 commits into from
Oct 23, 2023
Merged

don't disable building of third and fourth derivates in libxc 6.1.0 #18467

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77568f3
don't disable building of third and fourth derivates in libxc 6.1.0
boegel Aug 5, 2023
f3abfec
don't set unsupport ENABLE_FORTRAN03 configure option for libxc 6.1.0
boegel Aug 7, 2023
635d00c
don't force sequential build for libxc 6.1.0
boegel Aug 7, 2023
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9 changes: 6 additions & 3 deletions easybuild/easyconfigs/l/libxc/libxc-6.1.0-GCC-12.2.0.eb
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Original file line number Diff line number Diff line change
Expand Up @@ -18,16 +18,19 @@ builddependencies = [
('Perl', '5.36.0'),
]

local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_FORTRAN03=ON -DENABLE_XHOST=OFF"
local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_XHOST=OFF "

# don't disable building of third and fourth derivates, since it's required by some software that depends on libxc
# (like ABINIT, which requires "3rd derivatives of energy")
# see also https://github.com/pyscf/pyscf/issues/1103
local_common_configopts += "-DDISABLE_KXC=OFF -DDISABLE_LXC=OFF"

# perform iterative build to get both static and shared libraries
configopts = [
local_common_configopts + ' -DBUILD_SHARED_LIBS=OFF',
local_common_configopts + ' -DBUILD_SHARED_LIBS=ON',
]

parallel = 1

# make sure that built libraries (libxc*.so*) in build directory are picked when running tests
# this is required when RPATH linking is used
pretestopts = "export LD_LIBRARY_PATH=%(builddir)s/easybuild_obj:$LD_LIBRARY_PATH && "
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9 changes: 6 additions & 3 deletions easybuild/easyconfigs/l/libxc/libxc-6.1.0-intel-compilers-2022.2.1.eb
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Original file line number Diff line number Diff line change
Expand Up @@ -18,16 +18,19 @@ builddependencies = [
('Perl', '5.36.0'),
]

local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_FORTRAN03=ON -DENABLE_XHOST=OFF"
local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_XHOST=OFF "

# don't disable building of third and fourth derivates, since it's required by some software that depends on libxc
# (like ABINIT, which requires "3rd derivatives of energy")
# see also https://github.com/pyscf/pyscf/issues/1103
local_common_configopts += "-DDISABLE_KXC=OFF -DDISABLE_LXC=OFF"

# perform iterative build to get both static and shared libraries
configopts = [
local_common_configopts + ' -DBUILD_SHARED_LIBS=OFF',
local_common_configopts + ' -DBUILD_SHARED_LIBS=ON',
]

parallel = 1

# make sure that built libraries (libxc*.so*) in build directory are picked when running tests
# this is required when RPATH linking is used
pretestopts = "export LD_LIBRARY_PATH=%(builddir)s/easybuild_obj:$LD_LIBRARY_PATH && "
Expand Down