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new file: l/libxc/libxc-4.3.4-intel-2019a.eb
new file: l/libxc/libxc-4.3.4_rename-F03.patch new file: o/Octave/Octave-5.1.0-intel-2019a-without-X11.eb deleted: o/Octave/Octave-5.1.0-intel-2019a.eb
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l/libxc/libxc-4.3.4-intel-2019a.eb
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l/libxc/libxc-4.3.4-intel-2019a.eb
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# IT4Innovations 2020
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easyblock = 'CMakeMake'
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name = 'libxc'
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version = '4.3.4'
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homepage = 'http://www.tddft.org/programs/octopus/wiki/index.php/Libxc'
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description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
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The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals."""
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toolchain = {'name': 'intel', 'version': '2019a'}
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source_urls = ['http://www.tddft.org/programs/libxc/down.php?file=4.3.4/']
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sources = ['libxc-4.3.4.tar.gz']
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patches = ['libxc-%(version)s_rename-F03.patch']
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builddependencies = [
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('CMake', '3.16.2', '', True),
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('Perl', '5.30.0', '', ('GCCcore', '8.3.0')),
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]
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separate_build_dir = True
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# rename *.F03 source file since Intel Fortran local_compiler doesn't like that extension
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# also requires patch file to rename file in CMakeLists.txt and src/Makefile.in
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preconfigopts = "mv ../libxc-%(version)s/src/libxc_master.F03 ../libxc-%(version)s/src/libxc_master_F03.F90 && "
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local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_FORTRAN03=ON -DENABLE_XHOST=OFF"
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# perform iterative build to get both static and shared libraries
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configopts = [
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local_common_configopts + ' -DBUILD_SHARED_LIBS=OFF',
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local_common_configopts + ' -DBUILD_SHARED_LIBS=ON',
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]
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parallel = 1
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runtest = 'test'
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sanity_check_paths = {
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'files': ['bin/xc-info', 'bin/xc-threshold'] +
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['lib/libxc%s.%s' % (x, y) for x in ['', 'f03', 'f90'] for y in ['a', SHLIB_EXT]],
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'dirs': ['include', 'lib/pkgconfig', 'share/cmake/Libxc'],
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}
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moduleclass = 'chem'
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l/libxc/libxc-4.3.4_rename-F03.patch
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l/libxc/libxc-4.3.4_rename-F03.patch
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rename libxc_master.F03 to libxc_master_F03.F90, since Intel Fortran compiler doesn't like *.F03 files
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cfr. https://gitlab.com/libxc/libxc/issues/85
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requires that libxc_master.F03 is renamed to libxc_master_F03.F90 via 'preconfigopts' in easyconfig file
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author: Kenneth Hoste (HPC-UGent)
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--- libxc-4.3.4/src/Makefile.in.orig 2019-03-05 00:43:32.000000000 +0100
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+++ libxc-4.3.4/src/Makefile.in 2019-05-21 17:56:25.140868203 +0200
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@@ -611,7 +611,7 @@
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string_f.h references.h util.h work_lda.c \
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work_gga_x.c work_gga_c.c \
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work_mgga_x.c work_mgga_c.c \
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- libxc_master.F90 libxc_master.F03
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+ libxc_master.F90 libxc_master_F03.F90
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include_HEADERS = xc.h xc_funcs_removed.h
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nodist_include_HEADERS = xc_funcs.h
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@@ -1453,8 +1453,8 @@
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$(LTPREF)libxc.lo $(LTPREF)libxc.o : $(LIBFUNCMOD)
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$(XCLIBMODS) : $(LTPREF)libxc.lo
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-libxcf03.f90 : libxc_master.F03 libxc_inc.f03
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- @FCCPP@ @CPPFLAGS@ $(AM_CPPFLAGS) -I$(top_builddir)/src $(srcdir)/libxc_master.F03 > $(top_builddir)/src/libxcf03.f90
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+libxcf03.f90 : libxc_master_F03.F90 libxc_inc.f03
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+ @FCCPP@ @CPPFLAGS@ $(AM_CPPFLAGS) -I$(top_builddir)/src $(srcdir)/libxc_master_F03.F90 > $(top_builddir)/src/libxcf03.f90
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@if [ "@F90_ACCEPTS_LINE_NUMBERS@" = "no" ]; then \
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grep -v "^#" $(top_builddir)/src/libxcf03.f90 > $(top_builddir)/src/libxcf03.f91; \
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mv -f $(top_builddir)/src/libxcf03.f91 $(top_builddir)/src/libxcf03.f90; \
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--- libxc-4.3.4/CMakeLists.txt.orig 2019-05-21 18:04:02.978334306 +0200
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+++ libxc-4.3.4/CMakeLists.txt 2019-05-21 18:04:34.308604175 +0200
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@@ -296,7 +296,7 @@
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gen_funcidx/libxc_funcs.f90
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)
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set(raw_sources_list_f03
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- src/libxc_master.F03
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+ src/libxc_master_F03.F90
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)
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# when headers namespaced, xc_version include in xc.h needs to be local, not
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