From 3f0d0ba54c9d2eeab8c008ea5d7ac042a71d55ed Mon Sep 17 00:00:00 2001
From: Richard Top <richard.topouchian@uib.no>
Date: Mon, 31 Jul 2023 11:01:46 +0000
Subject: [PATCH 1/3] {2023.06}[foss/2021a] BAGEL V1.2.2

---
 BAGEL-1.2.2-foss-23-2021a.eb    | 42 +++++++++++++++++++++++++++++++++
 BAGEL-1.2.2_serialization.patch | 11 +++++++++
 2 files changed, 53 insertions(+)
 create mode 100644 BAGEL-1.2.2-foss-23-2021a.eb
 create mode 100644 BAGEL-1.2.2_serialization.patch

diff --git a/BAGEL-1.2.2-foss-23-2021a.eb b/BAGEL-1.2.2-foss-23-2021a.eb
new file mode 100644
index 0000000000..6fc2c2d6d0
--- /dev/null
+++ b/BAGEL-1.2.2-foss-23-2021a.eb
@@ -0,0 +1,42 @@
+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."""
+
+toolchain = {'name': 'foss', 'version': '2021a'}
+patches = [
+    '%(name)s-%(version)s_serialization.patch',
+]
+source_urls = ['https://github.com/nubakery/bagel/archive/']
+sources = ['v%(version)s.tar.gz']
+
+checksums = [
+    {'v1.2.2.tar.gz': '5dd54b064188771ccf6dd19fe08204da'},
+    {'BAGEL-1.2.2_serialization.patch': '25a79715f747b28c01621215456a5f66'},
+]
+
+builddependencies = [
+    ('Autotools', '20210128'),
+]
+
+dependencies = [
+    ('Boost', '1.76.0'),
+    ('libxc', '5.1.5'),
+]
+
+preconfigopts += './autogen.sh && '
+preconfigopts += 'CXXFLAGS="$CXXFLAGS -DNDEBUG " '
+preconfigopts += 'CXXFLAGS="$CXXFLAGS -lflexiblas " '
+configopts = ' --with-boost=$BOOST_ROOT   --with-libxc --with-mpi=openmpi '
+
+sanity_check_paths = {
+    'files': ['bin/BAGEL', 'lib/libbagel.%s' % SHLIB_EXT],
+    'dirs': []
+}
+
+moduleclass = 'phys'
+
diff --git a/BAGEL-1.2.2_serialization.patch b/BAGEL-1.2.2_serialization.patch
new file mode 100644
index 0000000000..6b04074044
--- /dev/null
+++ b/BAGEL-1.2.2_serialization.patch
@@ -0,0 +1,11 @@
+diff -ruN bagel-1.2.2.org/src/util/serialization.h bagel-1.2.2/src/util/serialization.h
+--- bagel-1.2.2.org/src/util/serialization.h	2023-06-29 07:53:18.377601798 +0000
++++ bagel-1.2.2/src/util/serialization.h	2023-06-29 07:56:21.190019649 +0000
+@@ -33,6 +33,7 @@
+ #include <type_traits>
+ #include <boost/version.hpp>
+ #include <boost/serialization/serialization.hpp>
++#include <boost/archive/basic_archive.hpp>
+ #include <boost/serialization/complex.hpp>
+ #include <boost/serialization/bitset.hpp>
+ #include <boost/serialization/string.hpp>

From 05d36430af01ada23b2d23a06ce6473c129754e0 Mon Sep 17 00:00:00 2001
From: Richard Top <richard.topouchian@uib.no>
Date: Mon, 31 Jul 2023 11:14:48 +0000
Subject: [PATCH 2/3] added the entry in the YML file

---
 eessi-2023.06-eb-4.7.2-2021a.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/eessi-2023.06-eb-4.7.2-2021a.yml b/eessi-2023.06-eb-4.7.2-2021a.yml
index 12a65db19a..58d7a16b3a 100644
--- a/eessi-2023.06-eb-4.7.2-2021a.yml
+++ b/eessi-2023.06-eb-4.7.2-2021a.yml
@@ -14,3 +14,4 @@ easyconfigs:
   - GROMACS-2021.3-foss-2021a.eb:  
         options:
           download-timeout: 1000
+  - BAGEL-1.2.2-foss-23-2021a.eb

From ceb7cf3d75d96b5a2257db6474428aa7968e08ef Mon Sep 17 00:00:00 2001
From: Richard Top <richard.topouchian@uib.no>
Date: Mon, 31 Jul 2023 11:25:41 +0000
Subject: [PATCH 3/3] modified the easyconfig

---
 BAGEL-1.2.2-foss-23-2021a.eb | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/BAGEL-1.2.2-foss-23-2021a.eb b/BAGEL-1.2.2-foss-23-2021a.eb
index 6fc2c2d6d0..2d68feb200 100644
--- a/BAGEL-1.2.2-foss-23-2021a.eb
+++ b/BAGEL-1.2.2-foss-23-2021a.eb
@@ -28,7 +28,7 @@ dependencies = [
     ('libxc', '5.1.5'),
 ]
 
-preconfigopts += './autogen.sh && '
+preconfigopts = './autogen.sh && '
 preconfigopts += 'CXXFLAGS="$CXXFLAGS -DNDEBUG " '
 preconfigopts += 'CXXFLAGS="$CXXFLAGS -lflexiblas " '
 configopts = ' --with-boost=$BOOST_ROOT   --with-libxc --with-mpi=openmpi '