Commit 48179010 authored by Lukáš Krupčík's avatar Lukáš Krupčík

Merge branch 'it4i-salomon'

parents 112b2d16 852d8b96
Pipeline #11820 passed with stage
in 21 seconds
......@@ -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
......
# 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'
......@@ -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'
# 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'
# 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'
......@@ -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': [],
......
......@@ -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'],
......
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