From 70f887ce13e7e748d547f5290a3959287e4ccb71 Mon Sep 17 00:00:00 2001
From: Lukas Krupcik <lukas.krupcik@vsb.cz>
Date: Tue, 10 Aug 2021 07:37:28 +0200
Subject: [PATCH] 	new file:   s/Siesta/Siesta-4.1-b4-intel-2020b.eb 
 new file:   s/Siesta/Siesta-4.1-b5-intel-2020b.eb 	deleted:   
 s/Siesta/Siesta-4.1.5-intel-2020b.eb

---
 s/Siesta/Siesta-4.1-b4-intel-2020b.eb | 31 ++++++++++++++++++++++++
 s/Siesta/Siesta-4.1-b5-intel-2020b.eb | 35 +++++++++++++++++++++++++++
 s/Siesta/Siesta-4.1.5-intel-2020b.eb  | 23 ------------------
 3 files changed, 66 insertions(+), 23 deletions(-)
 create mode 100644 s/Siesta/Siesta-4.1-b4-intel-2020b.eb
 create mode 100644 s/Siesta/Siesta-4.1-b5-intel-2020b.eb
 delete mode 100644 s/Siesta/Siesta-4.1.5-intel-2020b.eb

diff --git a/s/Siesta/Siesta-4.1-b4-intel-2020b.eb b/s/Siesta/Siesta-4.1-b4-intel-2020b.eb
new file mode 100644
index 00000000..51aeace8
--- /dev/null
+++ b/s/Siesta/Siesta-4.1-b4-intel-2020b.eb
@@ -0,0 +1,31 @@
+# IT4Innovations 
+# LK 2021
+
+name = 'Siesta'
+version = '4.1-b4'
+
+homepage = 'http://departments.icmab.es/leem/siesta'
+description = """SIESTA is both a method and its computer program implementation, to perform efficient electronic
+ structure calculations and ab initio molecular dynamics simulations of molecules and solids."""
+
+# AMD/intel cpu
+toolchain = {'name': 'intel', 'version': '2020b'}
+#toolchainopts = {'usempi': True}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+  toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2', 'opt': '03'}
+else:
+  toolchainopts = {'usempi': True}
+
+local_vl = version.split('-')
+sources = [SOURCELOWER_TAR_GZ]
+source_urls = ['https://launchpad.net/siesta/%s/%%(version)s/+download' % local_vl[0]]
+checksums = ['19fa19a23adefb9741a436c6b5dbbdc0f57fb66876883f8f9f6695dfe7574fe3']
+
+dependencies = [('netCDF-Fortran', '4.5.3')]
+
+#runtest = 'check'
+
+parallel = 24
+
+moduleclass = 'phys'
diff --git a/s/Siesta/Siesta-4.1-b5-intel-2020b.eb b/s/Siesta/Siesta-4.1-b5-intel-2020b.eb
new file mode 100644
index 00000000..4c929522
--- /dev/null
+++ b/s/Siesta/Siesta-4.1-b5-intel-2020b.eb
@@ -0,0 +1,35 @@
+# IT4Innovations 
+#LK 2021
+
+name = 'Siesta'
+version = '4.1-b5'
+
+homepage = 'http://departments.icmab.es/leem/siesta'
+description = """SIESTA is both a method and its computer program implementation, to perform efficient electronic
+ structure calculations and ab initio molecular dynamics simulations of molecules and solids."""
+
+# AMD/intel cpu
+toolchain = {'name': 'intel', 'version': '2020b'}
+#toolchainopts = {'usempi': True}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+  toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2', 'opt': '03'}
+else:
+  toolchainopts = {'usempi': True}
+
+source_urls = ['https://gitlab.com/siesta-project/siesta/-/archive/v4.1.5/']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['4a93b31e58ba036f33333ef88ff4df31']
+
+dependencies = [('netCDF-Fortran', '4.5.3')]
+
+#runtest = 'check'
+
+#preconfigopts = 'export CXXFLAGS="-O3 -fPIC -march=core-avx2" && '
+#preconfigopts += 'export CFLAGS="-O3 -fPIC -march=core-avx2" && '
+#preconfigopts += 'export OPTFLAGS="-O3 -march=core-avx2 -ip" && '
+#preconfigopts += 'export FCFLAGS="-O3 -fPIC -march=core-avx2" && '
+
+parallel=24
+
+moduleclass = 'phys'
diff --git a/s/Siesta/Siesta-4.1.5-intel-2020b.eb b/s/Siesta/Siesta-4.1.5-intel-2020b.eb
deleted file mode 100644
index 30c7b9c3..00000000
--- a/s/Siesta/Siesta-4.1.5-intel-2020b.eb
+++ /dev/null
@@ -1,23 +0,0 @@
-# !!! --include-easyblocks /apps/easybuild/python/easybuild/easyblocks/s/siesta.py !!!
-# IT4Innovations
-# LK 2021
-
-#easyblock = 'siesta'
-name = 'Siesta'
-version = '4.1.5'
-
-homepage = 'http://departments.icmab.es/leem/siesta'
-description = """SIESTA is both a method and its local_computer program implementation, to perform efficient electronic
- structure calculations and ab initio molecular dynamics simulations of molecules and solids. This version si local_compiled
- with OpenMP and MPI support."""
-
-toolchain = {'name': 'intel', 'version': '2020b'}
-toolchainopts = {'usempi': True, 'openmp': True}
-
-source_urls = ['https://gitlab.com/siesta-project/siesta/-/archive/v%(version)s/']
-sources = ['siesta-v%(version)s.tar.gz']
-checksums = ['ff307cd00a6db4701e309ce22d63166c']
-
-dependencies = [('netCDF-Fortran', '4.5.3')]
-
-moduleclass = 'phys'