From dde50a6199f516c32b00ff993e1ae9183c5b400c 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: Fri, 25 Sep 2020 09:52:04 +0200
Subject: [PATCH] 	new file:   e/Elk/Elk-6.8.4-intel-2020a.eb 	new
 file:   e/Elk/Elk-6.8.4-intel.patch 	new file:  
 e/Elk/Elk-6.8.4_dont_build_blas_lapack_fft.patch

---
 e/Elk/Elk-6.8.4-intel-2020a.eb                | 49 +++++++++++++++++++
 e/Elk/Elk-6.8.4-intel.patch                   | 15 ++++++
 ...Elk-6.8.4_dont_build_blas_lapack_fft.patch | 15 ++++++
 3 files changed, 79 insertions(+)
 create mode 100644 e/Elk/Elk-6.8.4-intel-2020a.eb
 create mode 100644 e/Elk/Elk-6.8.4-intel.patch
 create mode 100644 e/Elk/Elk-6.8.4_dont_build_blas_lapack_fft.patch

diff --git a/e/Elk/Elk-6.8.4-intel-2020a.eb b/e/Elk/Elk-6.8.4-intel-2020a.eb
new file mode 100644
index 00000000..21cff862
--- /dev/null
+++ b/e/Elk/Elk-6.8.4-intel-2020a.eb
@@ -0,0 +1,49 @@
+# IT4Innovations 2020
+# LK
+
+easyblock = 'MakeCp'
+
+name = 'Elk'
+version = '6.8.4'
+
+homepage = 'http://elk.sourceforge.net/'
+description = """An all-electron full-potential linearised
+augmented-plane wave (FP-LAPW) code with many advanced features. Written
+originally at Karl-Franzens-Universität Graz as a milestone of the
+EXCITING EU Research and Training Network, the code is designed to be as
+simple as possible so that new developments in the field of density
+functional theory (DFT) can be added quickly and reliably.
+"""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'usempi': True, 'openmp': True, 'opt': True}
+
+source_urls = [SOURCEFORGE_SOURCE]
+sources = [SOURCELOWER_TGZ]
+patches = [
+   '%(name)s-%(version)s-intel.patch',
+]
+
+# make.inc file is generated interactively by "setup" command, creating it here
+prebuildopts = './setup && '
+
+buildopts = 'all'
+
+runtest = 'test'
+
+parallel = 1
+
+files_to_copy = [(
+    [
+        'src/elk', 'src/spacegroup/spacegroup', 'src/eos/eos',
+        'utilities/elk-bands/elk-bands', 'utilities/elk-optics/elk-optics.py',
+        'utilities/wien2k-elk/se.pl'
+    ], 'bin'
+)]
+
+sanity_check_paths = {
+    'files': ['bin/elk', 'bin/spacegroup', 'bin/eos'],
+    'dirs': []
+}
+
+moduleclass = 'phys'
diff --git a/e/Elk/Elk-6.8.4-intel.patch b/e/Elk/Elk-6.8.4-intel.patch
new file mode 100644
index 00000000..680149f7
--- /dev/null
+++ b/e/Elk/Elk-6.8.4-intel.patch
@@ -0,0 +1,15 @@
+--- setup.orig	2020-09-25 09:15:17.876347945 +0200
++++ setup	2020-09-25 09:16:04.858424985 +0200
+@@ -98,7 +98,11 @@
+   fi
+ }
+ 
+-GETSYS
++#GETSYS
++F90="ifort"
++F90_OPTS="-O3 -ip -unroll -no-prec-div -qopenmp"
++F77=$F90
++F77_OPTS="$F90_OPTS -assume protect_parens"
+ 
+ # produce the make.inc file
+ echo > make.inc
diff --git a/e/Elk/Elk-6.8.4_dont_build_blas_lapack_fft.patch b/e/Elk/Elk-6.8.4_dont_build_blas_lapack_fft.patch
new file mode 100644
index 00000000..63b2418c
--- /dev/null
+++ b/e/Elk/Elk-6.8.4_dont_build_blas_lapack_fft.patch
@@ -0,0 +1,15 @@
+Don't build blas, lapack, fft we're going to use external ones anyway.
+
+Åke Sandgren, 20200609
+diff -ru elk-6.8.4.orig/Makefile elk-6.8.4/Makefile
+--- elk-6.8.4.orig/Makefile	2019-09-27 09:27:37.921633455 +0200
++++ elk-6.8.4/Makefile	2020-06-09 18:17:22.186598427 +0200
+@@ -4,7 +4,7 @@
+ include make.inc
+ 
+ all:
+-	cd src; $(MAKE) all
++	cd src; $(MAKE) elk
+ 	cd src/eos; $(MAKE)
+ 	cd src/spacegroup; $(MAKE)
+