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
This commit is contained in:
Lukáš Krupčík 2020-09-14 14:09:19 +02:00
parent 4597ae59b2
commit 934a6134c0
3 changed files with 84 additions and 0 deletions

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@ -0,0 +1,47 @@
# IT4Innovations 2020
easyblock = 'CMakeMake'
name = 'libxc'
version = '4.3.4'
homepage = 'http://www.tddft.org/programs/octopus/wiki/index.php/Libxc'
description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals."""
toolchain = {'name': 'intel', 'version': '2019a'}
source_urls = ['http://www.tddft.org/programs/libxc/down.php?file=4.3.4/']
sources = ['libxc-4.3.4.tar.gz']
patches = ['libxc-%(version)s_rename-F03.patch']
builddependencies = [
('CMake', '3.16.2', '', True),
('Perl', '5.30.0', '', ('GCCcore', '8.3.0')),
]
separate_build_dir = True
# rename *.F03 source file since Intel Fortran local_compiler doesn't like that extension
# also requires patch file to rename file in CMakeLists.txt and src/Makefile.in
preconfigopts = "mv ../libxc-%(version)s/src/libxc_master.F03 ../libxc-%(version)s/src/libxc_master_F03.F90 && "
local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_FORTRAN03=ON -DENABLE_XHOST=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
runtest = 'test'
sanity_check_paths = {
'files': ['bin/xc-info', 'bin/xc-threshold'] +
['lib/libxc%s.%s' % (x, y) for x in ['', 'f03', 'f90'] for y in ['a', SHLIB_EXT]],
'dirs': ['include', 'lib/pkgconfig', 'share/cmake/Libxc'],
}
moduleclass = 'chem'

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@ -0,0 +1,37 @@
rename libxc_master.F03 to libxc_master_F03.F90, since Intel Fortran compiler doesn't like *.F03 files
cfr. https://gitlab.com/libxc/libxc/issues/85
requires that libxc_master.F03 is renamed to libxc_master_F03.F90 via 'preconfigopts' in easyconfig file
author: Kenneth Hoste (HPC-UGent)
--- libxc-4.3.4/src/Makefile.in.orig 2019-03-05 00:43:32.000000000 +0100
+++ libxc-4.3.4/src/Makefile.in 2019-05-21 17:56:25.140868203 +0200
@@ -611,7 +611,7 @@
string_f.h references.h util.h work_lda.c \
work_gga_x.c work_gga_c.c \
work_mgga_x.c work_mgga_c.c \
- libxc_master.F90 libxc_master.F03
+ libxc_master.F90 libxc_master_F03.F90
include_HEADERS = xc.h xc_funcs_removed.h
nodist_include_HEADERS = xc_funcs.h
@@ -1453,8 +1453,8 @@
$(LTPREF)libxc.lo $(LTPREF)libxc.o : $(LIBFUNCMOD)
$(XCLIBMODS) : $(LTPREF)libxc.lo
-libxcf03.f90 : libxc_master.F03 libxc_inc.f03
- @FCCPP@ @CPPFLAGS@ $(AM_CPPFLAGS) -I$(top_builddir)/src $(srcdir)/libxc_master.F03 > $(top_builddir)/src/libxcf03.f90
+libxcf03.f90 : libxc_master_F03.F90 libxc_inc.f03
+ @FCCPP@ @CPPFLAGS@ $(AM_CPPFLAGS) -I$(top_builddir)/src $(srcdir)/libxc_master_F03.F90 > $(top_builddir)/src/libxcf03.f90
@if [ "@F90_ACCEPTS_LINE_NUMBERS@" = "no" ]; then \
grep -v "^#" $(top_builddir)/src/libxcf03.f90 > $(top_builddir)/src/libxcf03.f91; \
mv -f $(top_builddir)/src/libxcf03.f91 $(top_builddir)/src/libxcf03.f90; \
--- libxc-4.3.4/CMakeLists.txt.orig 2019-05-21 18:04:02.978334306 +0200
+++ libxc-4.3.4/CMakeLists.txt 2019-05-21 18:04:34.308604175 +0200
@@ -296,7 +296,7 @@
gen_funcidx/libxc_funcs.f90
)
set(raw_sources_list_f03
- src/libxc_master.F03
+ src/libxc_master_F03.F90
)
# when headers namespaced, xc_version include in xc.h needs to be local, not