diff --git a/c/CheMPS2/CheMPS2-1.8.9-intel-2020a.eb b/c/CheMPS2/CheMPS2-1.8.9-intel-2020a.eb index d7419fbf..4ce2671d 100644 --- a/c/CheMPS2/CheMPS2-1.8.9-intel-2020a.eb +++ b/c/CheMPS2/CheMPS2-1.8.9-intel-2020a.eb @@ -19,10 +19,11 @@ builddependencies = [ ] dependencies = [ - ('HDF5', '1.10.6', '-parallel') + ('HDF5', '1.10.6') ] pretestopts = 'export OMP_NUM_THREADS=1 && ' +configopts = '-DWITH_MPI=OFF' runtest = 'test' separate_build_dir = True diff --git a/g/GlobalArrays/GlobalArrays-5.7.2-intel-2020a.eb b/g/GlobalArrays/GlobalArrays-5.7.2-intel-2020a.eb new file mode 100644 index 00000000..27bac048 --- /dev/null +++ b/g/GlobalArrays/GlobalArrays-5.7.2-intel-2020a.eb @@ -0,0 +1,40 @@ +# IT4Innovations 2020 + +easyblock = 'ConfigureMake' +name = 'GlobalArrays' +version = '5.7.2' + +homepage = 'http://hpc.pnl.gov/globalarrays' +description = "Global Arrays (GA) is a Partitioned Global Address Space (PGAS) programming model" + +toolchain = {'name': 'intel', 'version': '2020a'} +toolchainopts = {'usempi': True} + +source_urls = ['https://github.com/GlobalArrays/ga/releases/download/'] +sources = ['v%(version)s/ga-%(version)s.tar.gz'] + +# patch for bugs on v5.7 causing errors on NWChem +#patches = [ +# 'GlobalArrays-v5.7_ga_diag_std.patch', # fix bug ga_diag_std https://github.com/GlobalArrays/ga/pull/101 +# 'GlobalArrays-v5.7-intel-2018b-MKL_issue.patch', # fix MKL issue https://github.com/GlobalArrays/ga/pull/122 +#] + +checksums = [ + '8cd0fcfd85bc7f9c168c831616f66f1e8b9b2ca31dc7dd93cc55b27cc7fe7069', +# '8049543e6442e13acb54cb4afd9a6ad78102864b2ef138ad9f4b1a45bd0666bb', # GlobalArrays-v5.7_ga_diag_std.patch +# 'e5b9fff47d471b3552b167b82153f8f1fd6406c52e39a11b693cb9c4bf12645e', # GlobalArrays-v5.7-intel-2018b-MKL_issue.patch +] + +configopts = ' --with-mpi --enable-i8' +configopts += ' --with-blas8="-L$EBROOTIMKL/mkl/lib/intel64 -lmkl_sequential -lmkl_intel_ilp64"' +configopts += ' --with-scalapack8="-L$EBROOTIMKL/mkl/lib/intel64 -lmkl_sequential -lmkl_scalapack_ilp64"' + +# select armci network as (Comex) MPI-1 two-sided +configopts += ' --with-mpi-ts' + +sanity_check_paths = { + 'files': ['bin/adjust.x', 'bin/collisions.x', 'bin/ga-config', 'lib/libarmci.a', 'lib/libcomex.a', 'lib/libga.a'], + 'dirs': ['include'], +} + +moduleclass = 'lib' diff --git a/h/HDF5/HDF5-1.10.6-intel-2020a.eb b/h/HDF5/HDF5-1.10.6-intel-2020a.eb index d9e1d924..45bc33f0 100644 --- a/h/HDF5/HDF5-1.10.6-intel-2020a.eb +++ b/h/HDF5/HDF5-1.10.6-intel-2020a.eb @@ -8,7 +8,7 @@ description = """HDF5 is a unique technology suite that makes possible the manag extremely large and local_complex data collections.""" toolchain = {'name': 'intel', 'version': '2020a'} -toolchainopts = {'pic': True, 'usempi': True} +toolchainopts = {'pic': True, 'usempi': False} source_urls = [ 'https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src'] @@ -19,4 +19,6 @@ dependencies = [ ('Szip', '2.1.1'), ] +configopts = '--enable-fortran --enable-fortran 2003 --enable-fortran2003 --enable-cxx' + moduleclass = 'data' diff --git a/h/h5py/h5py-2.9.0-Py-2.7.eb b/h/h5py/h5py-2.9.0-Py-2.7.eb new file mode 100644 index 00000000..72695c41 --- /dev/null +++ b/h/h5py/h5py-2.9.0-Py-2.7.eb @@ -0,0 +1,25 @@ +# IT4Innovations 2020 + +easyblock = 'PythonPackage' + +name = 'h5py' +version = '2.9.0' + +homepage = 'https://github.com/jupyter/testpath' +description = """Test utilities for code working with files and commands""" + +toolchain = {'name': 'Py', 'version': '2.7'} + +source_urls = [PYPI_SOURCE] +sources = [SOURCE_TAR_GZ] + +dependencies = [ + ('HDF5', '1.10.6', '-parallel', ('intel', '2020a')), + ('numpy', '1.16.3'), + ('mpi4py', '3.0.1', '-Py-2.7',('intel', '2020a')), # required for MPI support + ('six', '1.12.0'), +] + +sanity_check_paths = {'files': [], 'dirs': [ + 'lib/python2.7/site-packages/%(name)s-%(version)s-py2.7-linux-x86_64.egg'], } +moduleclass = 'python' diff --git a/m/mpi4py/mpi4py-3.0.1-intel-2020a-Py-2.7.eb b/m/mpi4py/mpi4py-3.0.1-intel-2020a-Py-2.7.eb new file mode 100644 index 00000000..7c79fc22 --- /dev/null +++ b/m/mpi4py/mpi4py-3.0.1-intel-2020a-Py-2.7.eb @@ -0,0 +1,27 @@ +# IT4Innovations 2020 + +easyblock = 'PythonPackage' + +name = 'mpi4py' +version = '3.0.1' +versionsuffix = '-Py-2.7' + +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': 'intel', 'version': '2020a'} + +source_urls = [PYPI_SOURCE] +sources = [SOURCE_TAR_GZ] + +dependencies = [ + ('Py', '2.7', '', True), +] + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib/python2.7/site-packages/mpi4py'], +} + +moduleclass = 'python' diff --git a/o/OVITO/OVITO-3.0.0.628.eb b/o/OVITO/OVITO-3.0.0.628.eb index 861f0bf8..4994afbb 100644 --- a/o/OVITO/OVITO-3.0.0.628.eb +++ b/o/OVITO/OVITO-3.0.0.628.eb @@ -14,6 +14,10 @@ toolchain = SYSTEM # download from https://www.ovito.org/linux-downloads/: sources = ['ovito-3.0.0-dev628-x86_64.tar.xz'] +dependencies = [ + ('X11', '20190717'), +] + sanity_check_paths = { 'files': ['bin/ovito'], 'dirs': [], diff --git a/o/OVITO/OVITO-3.0.0.794-basic.eb b/o/OVITO/OVITO-3.0.0.794-basic.eb index 5e03c32b..866ddbf0 100644 --- a/o/OVITO/OVITO-3.0.0.794-basic.eb +++ b/o/OVITO/OVITO-3.0.0.794-basic.eb @@ -14,6 +14,9 @@ toolchain = SYSTEM # download from https://www.ovito.org/linux-downloads/: sources = ['ovito-basic-3.0.0-dev794-x86_64.tar.xz'] +dependencies = [ + ('X11', '20190717'), +] sanity_check_paths = { 'files': ['bin/ovito'],