Merge pull request #18467 from boegel/20230805165141_new_pr_libxc610

don't disable building of third and fourth derivates in libxc 6.1.0
easybuilders · Oct 23, 2023 · 14e17b3 · 14e17b3
2 parents 61e742f + 635d00c
commit 14e17b3
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Showing 2 changed files with 12 additions and 6 deletions.
diff --git a/easybuild/easyconfigs/l/libxc/libxc-6.1.0-GCC-12.2.0.eb b/easybuild/easyconfigs/l/libxc/libxc-6.1.0-GCC-12.2.0.eb
@@ -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 && "

diff --git a/easybuild/easyconfigs/l/libxc/libxc-6.1.0-intel-compilers-2022.2.1.eb b/easybuild/easyconfigs/l/libxc/libxc-6.1.0-intel-compilers-2022.2.1.eb
@@ -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 && "