Merge branch 'it4i-karolina'

a/ABINIT/ABINIT-9.4.2-intel-2020b.eb

@@ -0,0 +1,64 @@
+# IT4Innovations
+# LK 2021
+
+easyblock = 'ConfigureMake'
+
+name = 'ABINIT'
+version = '9.4.2'
+
+homepage = 'https://www.abinit.org/'
+description = """ABINIT is a package whose main program allows one to find the total energy,
+ charge density and electronic structure of systems made of electrons and nuclei (molecules
+ and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a
+ planewave or wavelet basis."""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+toolchainopts = {'usempi': True, 'pic': True}
+
+source_urls = ['https://www.abinit.org/sites/default/files/packages/']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['d1c000c29bf216027d4ec0ccce4b5625']
+
+builddependencies = [
+    ('Python', '3.8.6'),
+]
+dependencies = [
+    ('libxc', '4.3.4'),
+    ('netCDF', '4.7.4'),
+    ('netCDF-Fortran', '4.5.3'),
+    ('HDF5', '1.10.7'),
+    ('Wannier90', '3.1.0'),
+]
+
+# Ensure MPI with intel wrappers.
+configopts = '--with-mpi="yes" --enable-openmp="no" '
+configopts += ' FC="mpiifort" CC="mpiicc" CXX="mpiicpc" '
+
+# BLAS/Lapack from MKL
+configopts += '--with-linalg-flavor=mkl '
+
+# FFTW from MKL
+configopts += '--with-fft-flavor=dfti '
+
+# libxc support
+configopts += '--with-libxc=${EBROOTLIBXC} '
+
+# hdf5/netcdf4 support
+configopts += '--with-netcdf="${EBROOTNETCDF}" '
+configopts += '--with-netcdf-fortran="${EBROOTNETCDFMINFORTRAN}" '
+configopts += '--with-hdf5="${EBROOTHDF5}" '
+
+# Wannier90
+configopts += '--with-wannier90="${EBROOTWANNIER90}" '
+preconfigopts = 'export WANNIER90_LIBS="-L$EBROOTWANNIER90/lib -lwannier" && '
+
+# 'make check' is just executing some basic unit tests.
+# Also running 'make tests_v1' to have some basic validation
+runtest = "check && make test_v1"
+
+sanity_check_paths = {
+    'files': ['bin/%s' % x for x in ['abinit', 'aim', 'cut3d', 'conducti', 'mrgddb', 'mrgscr', 'optic']],
+    'dirs': ['lib/pkgconfig'],
+}
+
+moduleclass = 'chem'

c/Cube/Cube-4.6-GCCcore-10.2.0.eb

@@ -0,0 +1,24 @@
+# IT4Innovations
+# # LK 2021
+
+easyblock = "Toolchain"
+
+name = 'Cube'
+version = '4.6'
+
+homepage = 'http://www.scalasca.org/software/cube-4.x/download.html'
+description = """Cube, which is used as performance report explorer for Scalasca and
+ Score-P, is a generic tool for displaying a multi-dimensional performance space
+ consisting of the dimensions (i) performance metric, (ii) call path, and (iii) system
+ resource. Each dimension can be represented as a tree, where non-leaf nodes of the tree
+ can be collapsed or expanded to achieve the desired level of granularity."""
+
+toolchain = {'name': 'GCCcore', 'version': '10.2.0'}
+
+dependencies = [
+    ('CubeWriter', '4.6'),
+    ('CubeLib', '4.6'),
+    ('CubeGUI', '4.6'),
+]
+
+moduleclass = 'perf'

i/ipp/ipp-2020.3.304.eb

@@ -0,0 +1,31 @@
+# IT4Innovations 
+# LK 2021
+
+name = 'ipp'
+version = '2020.3.304'
+
+homepage = 'http://software.intel.com/en-us/articles/intel-ipp/'
+description = """Intel Integrated Performance Primitives (Intel IPP) is an extensive library
+ of multicore-ready, highly optimized software functions for multimedia, data processing,
+ and communications applications. Intel IPP offers thousands of optimized functions
+ covering frequently used fundamental algorithms."""
+
+toolchain = SYSTEM
+
+sources = ['l_ipp_%(version)s.tgz']
+
+#ocal_gccver = '6.3.0'
+#ocal_binutilsver = '2.27'
+#ersionsuffix = '-GCC-%s-%s' % (local_gccver, local_binutilsver)
+
+#ependencies = [
+#   ('GCCcore', local_gccver),
+#   ('binutils', local_binutilsver, '', ('GCCcore', local_gccver)),
+#
+
+dontcreateinstalldir = 'True'
+
+# license file
+license_file = '/apps/licenses/intel/license.lic'
+
+moduleclass = 'perf'

i/itac/itac-2020.3.036.eb

@@ -0,0 +1,23 @@
+# IT4Innovations
+# LK 2021
+
+name = 'itac'
+version = '2020.3.036'
+
+homepage = 'http://software.intel.com/en-us/intel-trace-analyzer/'
+description = """The Intel Trace Collector is a low-overhead tracing library that performs
+ event-based tracing in applications. The Intel Trace Analyzer provides a convenient way to monitor application
+ activities gathered by the Intel Trace Collector through graphical displays. """
+
+toolchain = SYSTEM
+
+sources = ['l_itac_p_%(version)s.tgz']
+
+dontcreateinstalldir = 'True'
+
+preferredmpi = 'impi5'
+
+# license file
+license_file = '/apps/licenses/intel/license.lic'
+
+moduleclass = 'tools'

m/MPI_NET/MPI_NET-1.3.0-intel-2020b.eb

@@ -0,0 +1,36 @@
+# IT4Innovations
+# LK 2021
+
+name = 'MPI_NET'
+version = '1.3.0'
+
+easyblock = 'ConfigureMake'
+
+homepage = 'http://www.osl.iu.edu/research/mpi.net/'
+description = """MPI.NET is a high-performance, easy-to-use implementation of the Message Passing Interface (MPI)
+for Microsoft's .NET environment"""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+
+sources = ['%(version)s.tar.gz']
+source_urls = ['https://github.com/jmp75/MPI.NET/archive/']
+
+dependencies = [('Mono', '6.12.0.122', '', True)]
+
+#patches = [
+#           ('mpi.net-1.2.0-unsafe.patch', 1),
+#           ('configure.ac.patch')
+#]
+
+preconfigopts = 'sh ./autogen.sh && '
+
+#prebuildopts = 'cd MPI && perl ./Unsafe.pl $EBROOTIMPI/intel64/include/mpi.h ./Unsafe.cs CustomUnsafe.cs cbridge.c && cd .. && '
+
+sanity_check_paths = {
+    'files': ['lib/MPI.dll'],
+    'dirs': ['lib'],
+}
+
+maxparallel = 4
+
+moduleclass = 'mpi'

m/Mono/Mono-6.12.0.122.eb

@@ -0,0 +1,25 @@
+# IT4Innovations 
+# LK 2021
+
+name = 'Mono'
+version = '6.12.0.122'
+
+homepage = 'http://mono-framework.com'
+description = """An open source, cross-platform, implementation of C# and the CLR that is
+ binary local_compatible with Microsoft.NET."""
+
+toolchain = SYSTEM
+
+source_urls = ['http://download.mono-project.com/sources/mono/']
+sources = [SOURCELOWER_TAR_XZ]
+
+builddependencies = [
+    ('Autotools', '20180311'),
+    ('Bison', '3.7.6'),
+    ('gettext', '0.21'),
+    ('CMake', '3.20.1')
+]
+
+configopts = "--with-large-heap=yes"
+
+moduleclass = 'lang'

m/mpi4py/mpi4py-3.1.1-gompi-2020b-Python-3.8.6.eb

@@ -0,0 +1,27 @@
+# IT4Innovations
+# LK 2020
+
+easyblock = 'PythonPackage'
+
+name = 'mpi4py'
+version = '3.1.1'
+
+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': 'gompi', 'version': '2020b'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+dependencies = [
+    ('Python', '3.8.6'),
+]
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python3.8/site-packages/mpi4py'],
+}
+
+moduleclass = 'mpi'

m/mpi4py/mpi4py-3.1.1-intel-2020b-Python-3.8.6.eb

@@ -0,0 +1,27 @@
+# IT4Innovations
+# LK 2020
+
+easyblock = 'PythonPackage'
+
+name = 'mpi4py'
+version = '3.1.1'
+
+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': '2020b'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+dependencies = [
+    ('Python', '3.8.6'),
+]
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python3.8/site-packages/mpi4py'],
+}
+
+moduleclass = 'mpi'

p/phono3py/phono3py-2.0.0-intel-2020a-Python-3.8.2.eb

@@ -0,0 +1,28 @@
+# IT4Innovations 2021
+# JK
+
+easyblock = 'PythonPackage'
+
+name = 'phono3py'
+version = '2.0.0'
+versionsuffix = '-Python-%(pyver)s'
+
+homepage = 'https://atztogo.github.io/phono3py/'
+description = "phono3py calculates phonon-phonon interaction and related properties using the supercell approach."
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+
+sources = [SOURCE_TAR_GZ]
+
+dependencies = [
+    ('Python', '3.8.2'),
+    ('phonopy', '2.11.0', versionsuffix),
+    ('ScaLAPACK', '2.1.0', '-gompi-2020a', True),
+]
+
+sanity_check_paths = {
+    'files': ['bin/phono3py'],
+    'dirs': ['lib/python%(pyshortver)s/site-packages'],
+}
+
+moduleclass = 'chem'

p/phonopy/phonopy-2.11.0-intel-2020a-Python-3.8.2.eb

@@ -0,0 +1,42 @@
+# IT4Innovations 2021
+# JK
+
+easyblock = 'PythonPackage'
+
+name = 'phonopy'
+version = '2.11.0'
+versionsuffix = '-Python-%(pyver)s'
+
+homepage = 'https://atztogo.github.io/phonopy/'
+description = """Phonopy is an open source package of phonon calculations based on the supercell approach."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+
+sources = [SOURCE_TAR_GZ]
+
+dependencies = [
+    ('Python', '3.8.2'),
+    ('SciPy-bundle', '2020.03', versionsuffix),  # for numpy
+    ('matplotlib', '3.2.1', versionsuffix),
+    ('PyYAML', '5.3.1', '-GCCcore-10.2.0', True),
+    ('h5py', '2.10.0', versionsuffix),
+    ('spglib-python', '1.16.0', versionsuffix),
+]
+
+# required because we're building a Python package using Intel compilers on top of Python built with GCC
+check_ldshared = True
+
+download_dep_fail = True
+use_pip = True
+
+sanity_check_paths = {
+    'files': ['bin/phonopy'],
+    'dirs': ['lib/python%(pyshortver)s/site-packages'],
+}
+
+sanity_check_commands = ["phonopy --help"]
+
+sanity_pip_check = True
+
+# EasyBuilders to maji jako lib, ale ma to byt chem
+moduleclass = 'chem'

p/pkgconfig/pkgconfig-1.5.1-GCCcore-10.2.0-python.eb

@@ -1,30 +0,0 @@
-# IT4Innovations 2021
-# LK
-
-easyblock = 'PythonPackage'
-
-name = 'pkgconfig'
-version = '1.5.1'
-versionsuffix = '-Python-3.8.6'
-
-homepage = 'https://github.com/matze/pkgconfig'
-description = """pkgconfig is a Python module to interface with the pkg-config command line tool"""
-
-toolchain = {'name': 'GCCcore', 'version': '10.2.0'}
-
-source_urls = [PYPI_SOURCE]
-sources = [SOURCE_TAR_GZ]
-checksums = ['97bfe3d981bab675d5ea3ef259045d7919c93897db7d3b59d4e8593cba8d354f']
-
-builddependencies = [('binutils', '2.35')]
-
-dependencies = [
-    ('Python', '3.8.6'),
-    ('pkg-config', '0.29.2'),
-]
-
-use_pip = True
-download_dep_fail = True
-sanity_pip_check = True
-
-moduleclass = 'devel'