diff --git a/a/Automake/Automake-1.13.4.eb b/a/Automake/Automake-1.13.4.eb new file mode 100644 index 00000000..cbbf9bbf --- /dev/null +++ b/a/Automake/Automake-1.13.4.eb @@ -0,0 +1,21 @@ +easyblock = 'ConfigureMake' + +name = 'Automake' +version = "1.13.4" + +homepage = 'http://www.gnu.org/software/automake/automake.html' +description = "Automake: GNU Standards-compliant Makefile generator" + +toolchain = {'name': 'dummy', 'version': ''} + +source_urls = [GNU_SOURCE] +sources = [SOURCELOWER_TAR_GZ] + +dependencies = [('Autoconf', '2.69')] + +sanity_check_paths = { + 'files': ['bin/automake', 'bin/aclocal'], + 'dirs': [] +} + +moduleclass = 'devel' diff --git a/l/LAMMPS/LAMMPS-22Sep2017-intel-2017a.eb b/l/LAMMPS/LAMMPS-22Sep2017-intel-2017a.eb index d10b3ca8..7ede27f5 100644 --- a/l/LAMMPS/LAMMPS-22Sep2017-intel-2017a.eb +++ b/l/LAMMPS/LAMMPS-22Sep2017-intel-2017a.eb @@ -18,7 +18,7 @@ toolchain = {'name': 'intel', 'version': '2017a'} source_urls = ['https://github.com/lammps/lammps/archive'] -sources = ['patch_22Sep2017.zip'] +sources = ['patch_22Sep2017.tar.gz'] dependencies = [ ('tbb', '2017.6.196', '', True), diff --git a/l/LAMMPS/LAMMPS-31Mar2017-intel-2017a-REAXC.eb b/l/LAMMPS/LAMMPS-23Oct2017-intel-2017a.eb similarity index 73% rename from l/LAMMPS/LAMMPS-31Mar2017-intel-2017a-REAXC.eb rename to l/LAMMPS/LAMMPS-23Oct2017-intel-2017a.eb index 6aa60147..88ff918e 100644 --- a/l/LAMMPS/LAMMPS-31Mar2017-intel-2017a-REAXC.eb +++ b/l/LAMMPS/LAMMPS-23Oct2017-intel-2017a.eb @@ -3,8 +3,7 @@ easyblock = 'CmdCp' name = 'LAMMPS' -version = '31Mar2017' -versionsuffix= '-REAXC' +version = '23Oct2017' homepage = 'http://lammps.sandia.gov' description = """LAMMPS is a classical molecular dynamics code, @@ -18,17 +17,24 @@ meso, or continuum scale. toolchain = {'name': 'intel', 'version': '2017a'} source_urls = ['https://github.com/lammps/lammps/archive'] - -sources = ['stable_31Mar2017.zip'] +sources = ['patch_23Oct2017.tar.gz'] +patches = [ + 'LAMMPS-Makefile.intel_cpu_intelmpi.patch', +] dependencies = [ ('tbb', '2017.6.196', '', True), ] +builddependencies = [ + ('Python', '2.7.13', '-base', True), +] + #commands = "cd lib/reax && make -f Makefile.ifort && cd ../.. && " commands = "cd src && make yes-user-reaxc && make yes-user-omp && make yes-user-intel && " -commands += "sed -i -e 's/-no-offload/-qno-offload/g' MAKE/OPTIONS/Makefile.intel_cpu_intelmpi && " +commands += "make yes-kokkos && make yes-user-phonon && make lib-reax args='-m ifort' && make yes-reax && " +#commands += "sed -i -e 's/-no-offload/-qno-offload/g' MAKE/OPTIONS/Makefile.intel_cpu_intelmpi && " commands += "make -j 16 intel_cpu_intelmpi && mv lmp_intel_cpu_intelmpi lammps" cmds_map = [('.*', commands)] diff --git a/l/LAMMPS/LAMMPS-Makefile.intel_cpu_intelmpi.patch b/l/LAMMPS/LAMMPS-Makefile.intel_cpu_intelmpi.patch new file mode 100644 index 00000000..28b0e6d1 --- /dev/null +++ b/l/LAMMPS/LAMMPS-Makefile.intel_cpu_intelmpi.patch @@ -0,0 +1,12 @@ +--- src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi.orig 2017-10-24 00:07:21.000000000 +0200 ++++ src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi 2018-01-15 11:55:19.220639029 +0100 +@@ -22,6 +22,9 @@ + ARFLAGS = -rc + SHLIBFLAGS = -shared + ++KOKKOS_DEVICES = OpenMP ++KOKKOS_ARCH = HSW ++ + # --------------------------------------------------------------------- + # LAMMPS-specific settings, all OPTIONAL + # specify settings for LAMMPS features you will use diff --git a/l/LAMMPS/log.lammps b/l/LAMMPS/log.lammps new file mode 100644 index 00000000..e69de29b diff --git a/s/Spack/Spack-0.10.1.eb b/s/Spack/Spack-0.10.1.eb new file mode 100644 index 00000000..6c64a21d --- /dev/null +++ b/s/Spack/Spack-0.10.1.eb @@ -0,0 +1,26 @@ +easyblock = 'Tarball' + +name = 'Spack' +version = '0.10.1' + +homepage = 'https://spack.io/' +description = """Spack is a package manager for supercomputers, Linux, and macOS. It makes installing scientific + software easy. With Spack, you can build a package with multiple versions, configurations, platforms, and compilers, + and all of these builds can coexist on the same machine.""" + +toolchain = {'name': 'dummy', 'version': ''} + +source_urls = ['https://github.com/LLNL/spack/archive/'] +sources = ['v%(version)s.tar.gz'] + +sanity_check_paths = { + 'files': ['bin/spack'], + 'dirs': ['etc/spack/defaults', 'lib/spack', 'share/spack', 'var/spack'], +} + +sanity_check_commands = [ + "spack list", + "spack versions gcc", +] + +moduleclass = 'devel'