new file: b/BAGEL/BAGEL-1.2.2-foss-2019a.eb

new file:   b/Boost/Boost-1.63.0-intel-2016a.eb
	new file:   l/libxc/libxc-2.2.2-intel-2016a.eb
	new file:   p/ParmEd/ParmEd-3.2.0-Py-2.7.eb
	deleted:    b/BAGEL/BAGEL-1.2.2-intel-2017a.eb

b/BAGEL/BAGEL-1.2.2-foss-2019a.eb

@@ -9,24 +9,21 @@ 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': 'foss', 'version': '2019a'}
-toolchain = {'name': 'intel', 'version': '2017a'}
 
 source_urls = ['https://github.com/nubakery/bagel/archive/']
 sources = ['v%(version)s.tar.gz']
 
 builddependencies = [
-    ('Autotools', '20180311', '', True),
+    ('Autotools', '20150215', '', True),
 ]
 
 dependencies = [
-    ('Boost', '1.63.0'),
+    ('Boost', '1.68.0'),
-    ('libxc', '2.2.2'),
+    ('libxc', '3.0.0', '', True),
+    ('mkl', '2019.5.281', '', True),
 ]
 
-# Hack, because bagel-v1.1.1 uses outdated filenames: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 '

b/Boost/Boost-1.63.0-intel-2016a.eb

@@ -0,0 +1,23 @@
+name = 'Boost'
+version = '1.63.0'
+
+homepage = 'http://www.boost.org/'
+description = """Boost provides free peer-reviewed portable C++ source libraries."""
+
+toolchain = {'name': 'intel', 'version': '2016a'}
+toolchainopts = {'pic': True, 'usempi': True}
+
+source_urls = [SOURCEFORGE_SOURCE]
+sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))]
+
+dependencies = [
+    ('bzip2', '1.0.6', '', True),
+    ('zlib', '1.2.11', '', True),
+]
+
+configopts = '--without-libraries=python'
+
+# also build boost_mpi
+boost_mpi = True
+
+moduleclass = 'devel'

l/libxc/libxc-2.2.2-intel-2016a.eb

@@ -0,0 +1,34 @@
+# IT4Innovations 2020
+
+easyblock = 'ConfigureMake'
+
+name = 'libxc'
+version = '2.2.2'
+
+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': '2016a'}
+toolchainopts = {'opt': True}
+
+sources = [SOURCE_TAR_GZ]
+source_urls = ["http://www.tddft.org/programs/libxc/down.php?file=%(version)s"]
+
+configopts = 'FC="$F77" FCFLAGS="$FFLAGS" --enable-shared'
+
+# 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.a', 'lib/libxc.%s' % SHLIB_EXT],
+    'dirs': ['include'],
+}
+
+parallel = 1
+
+moduleclass = 'chem'

p/ParmEd/ParmEd-3.2.0-Py-2.7.eb

@@ -0,0 +1,24 @@
+# IT4Innovations 2020
+
+easyblock = "PythonPackage"
+name = 'ParmEd'
+version = '3.2.0'
+
+homepage = 'https://github.com/benjaminp/six'
+description = 'Python 2 and 3 local_compatibility library.'
+
+toolchain = {'name': 'Py', 'version': '2.7'}
+
+source_urls = ['https://files.pythonhosted.org/packages/ba/a2/d6a9135efd6b1f7d70b79019a2fb2cd1472fceed979e66deaba64e2b641c/']
+sources = ['%(name)s-%(version)s.tar.gz']
+
+dependencies = [
+   ('numpy', '1.16.3'),
+]
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python2.7/site-packages'],
+}
+
+moduleclass = 'python'