From 2c4928369a0bb40030f515ef92d4abe8180374ae Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Luk=C3=A1=C5=A1=20Krup=C4=8D=C3=ADk?= <lukas.krupcik@vsb.cz>
Date: Thu, 20 Feb 2020 12:40:44 +0100
Subject: [PATCH] 	new file:   b/BAGEL/BAGEL-1.2.2-foss-2019a-mkl.eb 
 modified:   b/BAGEL/BAGEL-1.2.2-foss-2019a.eb

---
 b/BAGEL/BAGEL-1.2.2-foss-2019a-mkl.eb | 37 +++++++++++++++++++++++++++
 b/BAGEL/BAGEL-1.2.2-foss-2019a.eb     |  3 +--
 2 files changed, 38 insertions(+), 2 deletions(-)
 create mode 100644 b/BAGEL/BAGEL-1.2.2-foss-2019a-mkl.eb

diff --git a/b/BAGEL/BAGEL-1.2.2-foss-2019a-mkl.eb b/b/BAGEL/BAGEL-1.2.2-foss-2019a-mkl.eb
new file mode 100644
index 00000000..d58b27b4
--- /dev/null
+++ b/b/BAGEL/BAGEL-1.2.2-foss-2019a-mkl.eb
@@ -0,0 +1,37 @@
+# IT4Innovations 2020
+
+easyblock = 'ConfigureMake'
+
+name = 'BAGEL'
+version = '1.2.2'
+versionsuffix = '-mkl'
+
+homepage = "http://www.nubakery.org"
+description = """BAGEL (Brilliantly Advanced General Electronic-structure Library)
+is a parallel electronic-structure program."""
+
+toolchain = {'name': 'foss', 'version': '2019a'}
+
+source_urls = ['https://github.com/nubakery/bagel/archive/']
+sources = ['v%(version)s.tar.gz']
+
+builddependencies = [
+    ('Autotools', '20150215', '', True),
+]
+
+dependencies = [
+    ('Boost', '1.68.0'),
+    ('libxc', '3.0.0', '', True),
+    ('mkl', '2019.5.281', '', True),
+]
+
+preconfigopts = './autogen.sh && '
+preconfigopts += 'CXXFLAGS="$CXXFLAGS -DNDEBUG" '
+configopts = ' --with-boost=$BOOST_ROOT --with-mpi=openmpi --enable-mkl --with-libxc '
+
+sanity_check_paths = {
+    'files': ['bin/BAGEL', 'lib/libbagel.%s' % SHLIB_EXT],
+    'dirs': []
+}
+
+moduleclass = 'phys'
diff --git a/b/BAGEL/BAGEL-1.2.2-foss-2019a.eb b/b/BAGEL/BAGEL-1.2.2-foss-2019a.eb
index 861345ca..4258028a 100644
--- a/b/BAGEL/BAGEL-1.2.2-foss-2019a.eb
+++ b/b/BAGEL/BAGEL-1.2.2-foss-2019a.eb
@@ -21,12 +21,11 @@ builddependencies = [
 dependencies = [
     ('Boost', '1.68.0'),
     ('libxc', '3.0.0', '', True),
-    ('mkl', '2019.5.281', '', True),
 ]
 
 preconfigopts = './autogen.sh && '
 preconfigopts += 'CXXFLAGS="$CXXFLAGS -DNDEBUG" '
-configopts = ' --with-boost=$BOOST_ROOT --with-mpi=intel --enable-mkl --with-libxc '
+configopts = ' --with-boost=$BOOST_ROOT --with-mpi=openmpi --with-libxc '
 
 sanity_check_paths = {
     'files': ['bin/BAGEL', 'lib/libbagel.%s' % SHLIB_EXT],