new file: i/impi/impi-2019.4.243-iccifort-2020.0.166-GCC-8.3.0-2.32.eb

modified:   l/libxc/libxc-4.3.4-intel-2019a.eb
	new file:   l/libxc/libxc-4.3.4.patch

i/impi/impi-2019.4.243-iccifort-2020.0.166-GCC-8.3.0-2.32.eb

@@ -0,0 +1,31 @@
+# IT4Innovations 2020
+
+name = 'impi'
+version = '2019.4.243'
+
+homepage = 'http://software.intel.com/en-us/intel-mpi-library/'
+description = "Intel MPI Library, local_compatible with MPICH ABI"
+
+toolchain = {'name': 'iccifort', 'version': '2020.0.166-GCC-8.3.0-2.32'}
+
+source_urls = ['http://registrationcenter-download.intel.com/akdlm/irc_nas/tec/14879/']
+sources = ['l_mpi_%(version)s.tgz']
+
+dontcreateinstalldir = 'True'
+
+components = ['intel-mpi', 'intel-psxe', 'intel-imb']
+
+# set up all the mpi commands to default to intel compilers
+# set_mpi_wrappers_all = 'True'
+
+modextravars = {
+    'I_MPI_CC': 'icc',
+    'I_MPI_CXX': 'icpc',
+    'I_MPI_F77': 'ifort',
+    'I_MPI_F90': 'ifort',
+    'I_MPI_FC': 'ifort',
+    'I_MPI_EXTRA_FILESYSTEM': 'enable',
+    'I_MPI_EXTRA_FILESYSTEM_LIST': 'lustre',
+}
+
+moduleclass = 'mpi'

l/libxc/libxc-4.3.4-intel-2019a.eb

@@ -4,6 +4,7 @@ easyblock = 'CMakeMake'
 
 name = 'libxc'
 version = '4.3.4'
+versionsuffix = '-rt21497'
 
 homepage = 'http://www.tddft.org/programs/octopus/wiki/index.php/Libxc'
 description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
@@ -13,7 +14,10 @@ toolchain = {'name': 'intel', 'version': '2019a'}
 
 source_urls = ['http://www.tddft.org/programs/libxc/down.php?file=4.3.4/']
 sources = ['libxc-4.3.4.tar.gz']
-patches = ['libxc-%(version)s_rename-F03.patch']
+patches = [
+   #'libxc-%(version)s_rename-F03.patch', 
+   'libxc-%(version)s.patch'
+]
 
 builddependencies = [
     ('CMake', '3.16.2', '', True),

l/libxc/libxc-4.3.4.patch

@@ -0,0 +1,19 @@
+--- CMakeLists.txt.orig	2020-01-09 14:48:50.283063738 +0100
++++ CMakeLists.txt	2020-01-09 14:49:08.042614050 +0100
+@@ -78,6 +78,7 @@
+ expint_e1.c
+ func_info.c
+ functionals.c
++func_reference.c
+ gga.c
+ gga_c_am05.c
+ gga_c_bcgp.c
+@@ -296,7 +297,7 @@
+     gen_funcidx/libxc_funcs.f90
+ )
+ set(raw_sources_list_f03
+-    src/libxc_master.F03
++    src/libxc_master_F03.F90
+ )
+ 
+ # when headers namespaced, xc_version include in xc.h needs to be local, not