Merge branch 'it4i-barbora'

c/Cython/Cython-0.29.14-Py-2.7.eb

@@ -0,0 +1,22 @@
+# IT4Innovations 2020
+
+easyblock = 'PythonPackage'
+
+name = 'Cython'
+version = '0.29.14'
+
+homepage = 'https://pypi.python.org/pypi/Cython/'
+description = """The Cython language makes writing C extensions for the Python language as easy as Python itself.
+Cython is a source code translator based on the well-known Pyrex, but supports more cutting edge functionality and optimizations."""
+
+toolchain = {'name': 'Py', 'version': '2.7'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+sanity_check_paths = {
+    'files': ['bin/cygdb', 'bin/cython', 'bin/cythonize'],
+    'dirs': ['bin', 'lib']
+}
+
+moduleclass = 'lang'

h/HDF5/HDF5-1.10.6-intel-2020a.eb

@@ -0,0 +1,22 @@
+# IT4Innovations 2020
+
+name = 'HDF5'
+version = '1.10.6'
+
+homepage = 'http://www.hdfgroup.org/HDF5/'
+description = """HDF5 is a unique technology suite that makes possible the management of
+ extremely large and local_complex data collections."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'pic': True, 'usempi': True}
+
+source_urls = [
+    'https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
+sources = [SOURCELOWER_TAR_GZ]
+
+dependencies = [
+    ('zlib', '1.2.11', '', True),
+    ('Szip', '2.1', '', True),
+]
+
+moduleclass = 'data'

h/h5py/h5py-2.10.0-intel-2020a-Py-2.7.eb

@@ -0,0 +1,35 @@
+# IT4Innovations 2020
+
+easyblock = 'PythonPackage'
+
+name = 'h5py'
+version = '2.10.0'
+versionsuffix = '-Py-2.7'
+
+homepage = 'http://www.h5py.org/'
+description = """HDF5 for Python (h5py) is a general-purpose Python interface to the Hierarchical Data Format library,
+ version 5. HDF5 is a versatile, mature scientific software library designed for the fast, flexible storage of enormous
+ amounts of data."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'usempi': True}
+
+source_urls = ['https://files.pythonhosted.org/packages/5f/97/a58afbcf40e8abecededd9512978b4e4915374e5b80049af082f49cebe9a/']
+sources = ['h5py-2.10.0.tar.gz']
+
+dependencies = [
+    ('HDF5', '1.10.6'),
+    ('numpy', '1.16.3', '-Py-2.7', True),
+    ('mpi4py', '3.0.0', '-Py-2.7'),  # required for MPI support
+    ('six', '1.12.0', '-Py-2.7', True),
+    ('pkgconfig', '1.5.1', '-Py-2.7'),
+    ('Cython', '0.29.14', '-Py-2.7', True),
+]
+
+prebuildopts = 'python setup.py configure --mpi --hdf5=$EBROOTHDF5 && '
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python2.7/site-packages/h5py-2.10.0-py2.7-linux-x86_64.egg'],
+}
+moduleclass = 'python'

h/h5py/h5py-2.10.0-intel-2020a-Py-3.7.eb

@@ -0,0 +1,35 @@
+# IT4Innovations 2020
+
+easyblock = 'PythonPackage'
+
+name = 'h5py'
+version = '2.10.0'
+versionsuffix = '-Py-3.7'
+
+homepage = 'http://www.h5py.org/'
+description = """HDF5 for Python (h5py) is a general-purpose Python interface to the Hierarchical Data Format library,
+ version 5. HDF5 is a versatile, mature scientific software library designed for the fast, flexible storage of enormous
+ amounts of data."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'usempi': True}
+
+source_urls = ['https://files.pythonhosted.org/packages/5f/97/a58afbcf40e8abecededd9512978b4e4915374e5b80049af082f49cebe9a/']
+sources = ['h5py-2.10.0.tar.gz']
+
+dependencies = [
+    ('HDF5', '1.10.6'),
+    ('numpy', '1.18.1', '-Py-3.7', True),
+    ('mpi4py', '3.0.1', '-Py-3.7'),  # required for MPI support
+    ('six', '1.14.0', '-Py-3.7', True),
+    ('pkgconfig', '1.5.1', '-Py-3.7'),
+    ('Cython', '0.29.14', '-Py-3.7', True),
+]
+
+prebuildopts = 'python setup.py configure --mpi --hdf5=$EBROOTHDF5 && '
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python3.7/site-packages/h5py-2.10.0-py3.7-linux-x86_64.egg'],
+}
+moduleclass = 'python'

m/mpi4py/mpi4py-3.0.0-intel-2020a-Py-2.7.eb

@@ -0,0 +1,27 @@
+# IT4Innovations 2020
+
+easyblock = 'PythonPackage'
+
+name = 'mpi4py'
+version = '3.0.0'
+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'

m/mpi4py/mpi4py-3.0.1-intel-2020a-Py-3.7.eb

@@ -0,0 +1,27 @@
+# IT4Innovations 2020
+
+easyblock = 'PythonPackage'
+
+name = 'mpi4py'
+version = '3.0.1'
+versionsuffix = '-Py-3.7'
+
+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', '3.7', '', True),
+]
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python3.7/site-packages/mpi4py'],
+}
+
+moduleclass = 'python'

p/pkgconfig/pkgconfig-1.5.1-intel-2020a-Py-2.7.eb

@@ -0,0 +1,28 @@
+# IT4Innovations 2020
+
+easyblock = 'PythonPackage'
+
+name = 'pkgconfig'
+version = '1.5.1'
+versionsuffix = '-Py-2.7'
+
+homepage = 'http://github.com/matze/pkgconfig'
+description = """pkgconfig is a Python module to interface with the pkg-config command line tool"""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'usempi': True}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+dependencies = [
+    ('Py', '2.7', '', True),
+    ('pkg-config', '0.29.2', '', True),
+]
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python2.7/site-packages/'],
+}
+
+moduleclass = 'devel'

p/pkgconfig/pkgconfig-1.5.1-intel-2020a-Py-3.7.eb

@@ -0,0 +1,28 @@
+# IT4Innovations 2020
+
+easyblock = 'PythonPackage'
+
+name = 'pkgconfig'
+version = '1.5.1'
+versionsuffix = '-Py-3.7'
+
+homepage = 'http://github.com/matze/pkgconfig'
+description = """pkgconfig is a Python module to interface with the pkg-config command line tool"""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'usempi': True}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+dependencies = [
+    ('Py', '3.7', '', True),
+    ('pkg-config', '0.29.2', '', True),
+]
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python3.7/site-packages/'],
+}
+
+moduleclass = 'devel'

q/QMCPACK/QMCPACK-3.9.1-intel-2020a.eb

@@ -0,0 +1,42 @@
+# IT4Innovations 2020
+
+easyblock = 'CMakeMake'
+
+name = 'QMCPACK'
+version = '3.9.1'
+
+homepage = "https://qmcpack.org/"
+description = """QMCPACK, is a modern high-performance open-source Quantum Monte Carlo (QMC) simulation code. Its main applications are electronic structure calculations of molecular, quasi-2D and solid-state systems. Variational Monte Carlo (VMC), diffusion Monte Carlo (DMC) and a number of other advanced QMC algorithms are implemented. Orbital space auxiliary field QMC (AFQMC) has recently been added. By directly solving the Schrodinger equation, QMC methods offer greater accuracy than methods such as density functional theory, but at a trade-off of much greater local_computational expense.
+"""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'opt': True, 'pic': True, 'usempi': True}
+
+source_urls = ['https://github.com/QMCPACK/qmcpack/archive/']
+sources = ['v%(version)s.tar.gz']
+
+dependencies = [
+    ('CMake', '3.16.2', '', True),
+    ('libxml2', '2.9.9', '', True),
+    ('Boost', '1.72.0'),
+    ('HDF5', '1.10.6'),
+    ('h5py', '2.10.0', '-Py-3.7'),
+]
+
+separate_build_dir = True
+
+configopts = ' -DENABLE_SOA=1 '
+
+#preinstallopts = [
+#    #'cp %(builddir)s/easybuild_obj/ %(installdir)s/build -R',
+#    'cd %(builddir)s/easybuild_obj/ && ',
+#    'ctest -R deterministic -LE unstable && ',
+#    'ctest -R short -LE unstable && '
+#]
+
+sanity_check_paths = {
+    'files': ['bin/qmcpack'],
+    'dirs': ['bin'],
+}
+
+moduleclass = 'phys'