Merge branch 'master' of code.it4i.cz:sccs/easyconfigs-it4i into it4i-anselm

b/BAGEL/BAGEL-1.2.2-intel-2020a.eb

@@ -1,38 +0,0 @@
-# IT4Innovations 2020
-
-easyblock = 'ConfigureMake'
-
-name = 'BAGEL'
-version = '1.2.2'
-
-homepage = "http://www.nubakery.org"
-description = """BAGEL (Brilliantly Advanced General Electronic-structure Library)
-is a parallel electronic-structure program."""
-
-# Note: A compiler bug(?) in template deduction prevents newer versions of icpc to compile this software.
-toolchain = {'name': 'intel', 'version': '2020a'}
-
-source_urls = ['https://github.com/nubakery/bagel/archive/']
-sources = ['v%(version)s.tar.gz']
-
-builddependencies = [
-    ('Autotools', '20180311'),
-]
-
-dependencies = [
-    ('Boost', '1.72.0'),
-    ('libxc', '4.3.4'),
-]
-
-# Hack, because bagel-v1.1.1 uses outdated filenames:
-preconfigopts = 'sed -i "s|-gcc-mt||g" configure.ac && '
-preconfigopts += './autogen.sh && '
-preconfigopts += 'CXXFLAGS="$CXXFLAGS -DNDEBUG" '
-configopts = ' --with-boost=$BOOST_ROOT --with-mpi=intel --enable-mkl --with-libxc '
-
-sanity_check_paths = {
-    'files': ['bin/BAGEL', 'lib/libbagel.%s' % SHLIB_EXT],
-    'dirs': []
-}
-
-moduleclass = 'phys'

b/Boost/Boost-1.68.0-foss-2018a.eb

@@ -0,0 +1,25 @@
+# IT4Innovations 2019
+
+name = 'Boost'
+version = '1.68.0'
+
+homepage = 'http://www.boost.org/'
+description = """Boost provides free peer-reviewed portable C++ source libraries."""
+
+toolchain = {'name': 'foss', 'version': '2018a'}
+toolchainopts = {'pic': True, 'usempi': True}
+
+source_urls = [SOURCEFORGE_SOURCE]
+sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))]
+
+dependencies = [
+    ('bzip2', '1.0.8', '', True),
+    ('zlib', '1.2.11', '', True),
+]
+
+configopts = '--without-libraries=python'
+
+# also build boost_mpi
+boost_mpi = True
+
+moduleclass = 'devel'

b/Boost/Boost-1.68.0-gompi-2018a.eb

@@ -0,0 +1,25 @@
+# IT4Innovations 2019
+
+name = 'Boost'
+version = '1.68.0'
+
+homepage = 'http://www.boost.org/'
+description = """Boost provides free peer-reviewed portable C++ source libraries."""
+
+toolchain = {'name': 'gompi', 'version': '2018a'}
+toolchainopts = {'pic': True, 'usempi': True}
+
+source_urls = [SOURCEFORGE_SOURCE]
+sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))]
+
+dependencies = [
+    ('bzip2', '1.0.8', '', True),
+    ('zlib', '1.2.11', '', True),
+]
+
+configopts = '--without-libraries=python'
+
+# also build boost_mpi
+boost_mpi = True
+
+moduleclass = 'devel'

l/libxc/libxc-4.3.4-GCC-6.3.0-2.27.eb

@@ -0,0 +1,36 @@
+# IT4Innovations 2020
+
+easyblock = 'ConfigureMake'
+
+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': 'GCC', 'version': '6.3.0-2.27'}
+
+source_urls = [
+    'http://www.tddft.org/programs/octopus/down.php?file=libxc/%(version)s/']
+sources = [SOURCE_TAR_GZ]
+
+configopts = '--enable-shared --enable-fortran'
+
+# From the libxc mailing list
+# To summarize: expect less tests to fail in libxc 2.0.2, but don't expect
+# a fully working testsuite soon (unless someone wants to volunteer to do
+# it, of course  ) In the meantime, unless the majority of the tests
+# fail, your build should be fine.
+runtest = 'check'
+
+sanity_check_paths = {
+    'files': [
+        'lib/libxc%s.%s' %
+        (x, y) for x in [
+            '', 'f90'] for y in [
+                'a', SHLIB_EXT]], 'dirs': ['include'], }
+
+parallel = 1
+
+moduleclass = 'chem'