diff --git a/c/CP2K/CP2K-5.1-intel-2017a.eb b/c/CP2K/CP2K-5.1-intel-2017a.eb index 5ef57192..f9bfdac0 100644 --- a/c/CP2K/CP2K-5.1-intel-2017a.eb +++ b/c/CP2K/CP2K-5.1-intel-2017a.eb @@ -10,7 +10,7 @@ description = """CP2K is a freely available (GPL) program, written in Fortran 95 classical pair and many-body potentials. """ toolchain = {'name': 'intel', 'version': '2017a'} -toolchainopts = {'pic': True} +toolchainopts = {'pic': True, 'openmp': True, 'usempi': True} sources = [SOURCELOWER_TAR_BZ2] source_urls = [SOURCEFORGE_SOURCE] diff --git a/c/CP2K/CP2K-5.1.eb b/c/CP2K/CP2K-5.1.eb index c1edfd2e..422a04eb 100644 --- a/c/CP2K/CP2K-5.1.eb +++ b/c/CP2K/CP2K-5.1.eb @@ -18,8 +18,8 @@ description = """CP2K is a freely available (GPL) program, written in Fortran 95 toolchain = {'name': 'dummy', 'version': ''} -sources = [SOURCELOWER_TAR_BZ2] -source_urls = [SOURCEFORGE_SOURCE] +source_urls = ['https://github.com/cp2k/cp2k/archive'] +sources = ['v%(version)s.tar.gz'] patches = [ 'CP2K-2.4.0-fix_compile_date_lastsvn.patch', @@ -28,7 +28,7 @@ patches = [ modextrapaths = {'PATH': 'exe/local'} dependencies = [ - ('MPICH', '3.2', '-snapshot-20160419-2.25', ('GCC', '5.3.1')), + ('MPICH', '3.2.1', '', ('GCC', '6.3.0-2.27')), ('imkl', '2017.1.132', '', ('iimpi', '2017a')), ] diff --git a/h/horovod/horovod-0.11.3-Py-3.6.eb b/h/horovod/horovod-0.11.3-Py-3.6.eb index f052ab65..b6476d4e 100644 --- a/h/horovod/horovod-0.11.3-Py-3.6.eb +++ b/h/horovod/horovod-0.11.3-Py-3.6.eb @@ -15,16 +15,19 @@ sources = [SOURCE_TAR_GZ] dependencies = [ ('Keras', '2.1.4', '-Tensorflow-1.6.0rc0-CUDA-9.0.176'), ('OpenMPI', '1.10.7', '', ('GCC', '6.3.0-2.27')), + ('NCCL', '2.1.4', '', True) ] +prebuildopts = 'HOROVOD_NCCL_HOME=/apps/all/NCCL/2.1.4 HOROVOD_GPU_ALLREDUCE=NCCL ' + modextravars = { - 'HOROVOD_NCCL_HOME': '$EBROOTNCCL', + 'HOROVOD_NCCL_HOME': '/apps/all/NCCL/2.1.4', 'HOROVOD_GPU_ALLREDUCE': 'NCCL', } sanity_check_paths = { 'files': [], - 'dirs': ['lib/python3.6/site-packages/%(name)s-%(version)s-py3.6-linux-x86_64.egg'], + 'dirs': ['lib/python3.6/site-packages'], } moduleclass = 'python' diff --git a/m/MotionCor2/MotionCor2-1.0.5-CUDA-8.0.44.eb b/m/MotionCor2/MotionCor2-1.0.5-CUDA-8.0.44.eb new file mode 100644 index 00000000..986839f7 --- /dev/null +++ b/m/MotionCor2/MotionCor2-1.0.5-CUDA-8.0.44.eb @@ -0,0 +1,37 @@ +# IT4Innovations 2018 + +easyblock = "CmdCp" + +name = 'MotionCor2' +version = '1.0.5' +versionsuffix = '-CUDA-8.0.44' + +homepage = 'http://msg.ucsf.edu/em/software/motioncor2.html' +description = """This program corrects anisotropic image motion + at the single pixel level across the whole frame, suitable for + both single particle and tomographic images.""" + +toolchain = {'name': 'dummy', 'version': ''} + +sources = [SOURCE_TAR_GZ] + +dependencies = [ + ('CUDA', '8.0.44'), +] + + +commands = "mv MotionCor2_Cuda8.0_v1.0.5 MotionCor2" + +cmds_map = [('.*', commands)] + +files_to_copy = [ + (['MotionCor2'], 'bin'), +] + + +sanity_check_paths = { + 'files': ['bin/MotionCor2'], + 'dirs': [], +} + +moduleclass = 'phys' diff --git a/m/mpi4py/mpi4py-3.0.0-Py-3.6.eb b/m/mpi4py/mpi4py-3.0.0-Py-3.6.eb new file mode 100644 index 00000000..14621041 --- /dev/null +++ b/m/mpi4py/mpi4py-3.0.0-Py-3.6.eb @@ -0,0 +1,26 @@ +# IT4Innovations 2018 + +easyblock = 'PythonPackage' + +name = 'mpi4py' +version = '3.0.0' + +homepage = 'http://mpi4py.scipy.org/docs' +description = """MPI for Python (mpi4py) provides bindings of the Message Passing Interface (MPI) standard for + the Python programming language, allowing any Python program to exploit multiple processors.""" + +toolchain = {'name': 'Py', 'version': '3.6'} + +source_urls = [PYPI_SOURCE] +sources = [SOURCE_TAR_GZ] + +dependencies = [ + ('OpenMPI', '1.10.7', '', ('GCC', '6.3.0-2.27')), +] + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib/python3.6/site-packages/mpi4py'], +} + +moduleclass = 'python'