diff --git a/i/impi/impi-2019.4.243-iccifort-2020.0.166-GCC-8.3.0-2.32.eb b/i/impi/impi-2019.4.243-iccifort-2020.0.166-GCC-8.3.0-2.32.eb new file mode 100644 index 00000000..748b4228 --- /dev/null +++ b/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' diff --git a/l/libxc/libxc-4.3.4-intel-2019a.eb b/l/libxc/libxc-4.3.4-intel-2019a.eb index 7de44144..345a252f 100644 --- a/l/libxc/libxc-4.3.4-intel-2019a.eb +++ b/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), diff --git a/l/libxc/libxc-4.3.4.patch b/l/libxc/libxc-4.3.4.patch new file mode 100644 index 00000000..225ad63f --- /dev/null +++ b/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