modified: b/BoltzTraP2/BoltzTraP2-20.7.1-intel-2020b-Python-3.8.6.eb

new file:   b/BoltzTraP2/BoltzTraP2-22.6.1-intel-2022a.eb
	modified:   g/grace/grace-5.1.25-gompi-2022a.eb
	new file:   n/netCDF/netCDF-4.9.0-iimpi-2022a.eb
	new file:   p/pyFFTW/pyFFTW-0.13.0-intel-2022a.eb
	modified:   q/QuantumESPRESSO/QuantumESPRESSO-7.1-NVHPC-21.9.eb
	new file:   q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-without-HDF5.eb
	new file:   v/VTK/VTK-9.2.2-intel-2022a.eb

b/BoltzTraP2/BoltzTraP2-20.7.1-intel-2020b-Python-3.8.6.eb

@@ -37,6 +37,6 @@ exts_list = [
     ('BoltzTraP2', '20.7.1'),
 ]
 
-skipsteps = ['sanitycheck']
+#skipsteps = ['sanitycheck']
 
 moduleclass = 'python'

b/BoltzTraP2/BoltzTraP2-22.6.1-intel-2022a.eb

@@ -0,0 +1,59 @@
+# IT4Innovations 2022
+# JK
+
+easyblock = "PythonBundle"
+name = 'BoltzTraP2'
+version = '22.6.1'
+
+homepage = 'https://www.tuwien.at/en/tch/tc/theoretical-materials-chemistry/boltztrap2'
+docurls = 'https://boltztrap2y.readthedocs.io/en/latest/BoltzTraP2.html'
+description = """BoltzTraP2 is a modern implementation of the smoothed Fourier
+  interpolation algorithm for electronic bands that formed the base of the original
+  and widely used BoltzTraP code."""
+
+toolchain = {'name': 'intel', 'version': '2022a'}
+
+dependencies = [
+    ('Python', '3.10.4'),
+    ('SciPy-bundle', '2022.05'),
+    ('matplotlib', '3.5.2'),
+    ('spglib-python', '2.0.0'),
+    ('ASE', '3.22.1'),
+    ('netCDF', '4.9.0'),
+    ('HDF5', '1.12.2'), # for netCDF Python library
+    ('FFTW', '3.3.10'),
+    ('pyFFTW', '0.13.0'),
+    ('VTK', '9.2.2'),
+]
+
+builddependencies = [
+    ('CMake', '3.23.1'),
+]
+
+use_pip = True
+sanity_pip_check = True
+exts_default_options = {'source_urls': [PYPI_SOURCE]}
+exts_list = [
+    # netCDF4 time manipulation dependency
+    ('cftime', '1.6.2', {
+        'checksums': ['8614c00fb8a5046de304fdd86dbd224f99408185d7b245ac6628d0276596e6d2'],
+    }),
+    ('netCDF4', '1.6.1', {
+        'checksums': ['ba8dc5d65293a99f1afb8c2acf588d903fdfdc1963a62545b677fa2734262a78'],
+    }),
+    (name, version, {
+        'checksums': ['cc4291b0d8393fe28a402781e3d4e28925d19aeb2faf5cf0b2c1e1a6965d91f0'],
+    }),
+]
+
+# checks boltztrap2,netcdf4 instead of BoltzTraP2,netCDF4
+skipsteps = ['sanitycheck']
+
+# run manually
+sanity_check_commands = [
+    'btp2 interpolate -h',
+    'python -c "import netCDF4',
+    'python -c "import BoltzTraP2"',
+]
+
+moduleclass = 'python'

g/grace/grace-5.1.25-gompi-2022a.eb

@@ -11,14 +11,13 @@ description = """Grace is a WYSIWYG 2D plotting tool for X Windows System and Mo
 
 source_urls = ['https://plasma-gate.weizmann.ac.il/pub/grace/src/stable/']
 sources = [SOURCE_TAR_GZ]
+checksums = ['751ab9917ed0f6232073c193aba74046037e185d73b77bab0f5af3e3ff1da2ac']
 
 toolchain = {'name': 'gompi', 'version': '2022a'}
 
-# je treba udelat novy i s dependencemi
 dependencies = [
     ('motif', '2.3.8'),
     ('netCDF', '4.9.0'),
-    ('FFTW', '3.3.10'),
 ]
 
 runtest = 'tests'

n/netCDF/netCDF-4.9.0-iimpi-2022a.eb

@@ -0,0 +1,56 @@
+# IT4Innovations 2022
+# JK
+
+name = 'netCDF'
+version = '4.9.0'
+
+homepage = 'https://www.unidata.ucar.edu/software/netcdf/'
+description = """NetCDF (network Common Data Form) is a set of software libraries
+ and machine-independent data formats that support the creation, access, and sharing of array-oriented
+ scientific data."""
+
+toolchain = {'name': 'iimpi', 'version': '2022a'}
+toolchainopts = {'pic': True, 'usempi': True}
+
+source_urls = ['https://github.com/Unidata/netcdf-c/archive/']
+sources = ['v%(version)s.tar.gz']
+patches = [
+    'netCDF-%(version)s_fix-lib-name.patch',
+    'netCDF-%(version)s_fix-linking-errors.patch',
+    'netCDF-%(version)s_skip-nasa-test.patch',
+]
+checksums = [
+    '9f4cb864f3ab54adb75409984c6202323d2fc66c003e5308f3cdf224ed41c0a6',  # v4.9.0.tar.gz
+    'ed45ae6c49cf8dcddaadef4c5cf403049bf3f761187413d7b03754d319345d6a',  # netCDF-4.9.0_fix-lib-name.patch
+    '2b9579c149579d137eb16ae5d790787774033dcec49c0d4993d9859f224e7b15',  # netCDF-4.9.0_fix-linking-errors.patch
+    '19d99e03c048b037dc01f03f5b8ddc910ebaceb076d0f050540d348f26dfcd2a',  # netCDF-4.9.0_skip-nasa-test.patch
+]
+
+builddependencies = [
+    ('Autotools', '20220317'),
+    ('CMake', '3.23.1'),
+    ('Doxygen', '1.9.4'),
+]
+
+dependencies = [
+    ('HDF5', '1.12.2'),
+    ('cURL', '7.83.0'),
+    ('Szip', '2.1.1'),
+    ('zstd', '1.5.2'),
+    ('bzip2', '1.0.8'),
+    ('libxml2', '2.9.13'),
+]
+
+# make sure both static and shared libs are built
+# and disable "remote" tests that access a unreliable external test server over internet
+configopts = [
+    "-DENABLE_DAP_REMOTE_TESTS=OFF -DBUILD_SHARED_LIBS=OFF",
+    "-DENABLE_DAP_REMOTE_TESTS=OFF -DBUILD_SHARED_LIBS=ON",
+]
+
+# some tests try to start 16 MPI ranks, so we need to allow oversubscription to avoid failing tests
+pretestopts = "OMPI_MCA_rmaps_base_oversubscribe=1 "
+
+runtest = 'test'
+
+moduleclass = 'data'

p/pyFFTW/pyFFTW-0.13.0-intel-2022a.eb

@@ -0,0 +1,25 @@
+easyblock = 'PythonPackage'
+
+name = 'pyFFTW'
+version = '0.13.0'
+
+homepage = 'https://github.com/pyFFTW/pyFFTW'
+description = """A pythonic wrapper around FFTW, the FFT library, presenting a unified interface
+ for all the supported transforms."""
+
+toolchain = {'name': 'intel', 'version': '2022a'}
+
+sources = [SOURCE_TAR_GZ]
+checksums = ['da85102405c0bd95d57eb19e99b01a0729d8406cb204c3900894b873784253da']
+
+dependencies = [
+    ('Python', '3.10.4'),
+    ('SciPy-bundle', '2022.05'),
+    ('FFTW', '3.3.10'),
+]
+
+download_dep_fail = True
+use_pip = True
+sanity_pip_check = True
+
+moduleclass = 'lib'

q/QuantumESPRESSO/QuantumESPRESSO-7.1-NVHPC-21.9.eb

@@ -63,7 +63,7 @@ configopts += '-DNVFORTRAN_CUDA_CC=80 '
 
 # gipaw zatim neni portle na GPU
 buildopts = 'all gwl xspectra couple epw w90' # no rule to make target 'gipaw'
-preinstallopts = ' FC=pgfortran F77=pgfortran F90=pgfortran CC=pgcc CXX=pgc++ ctest -j4 --output-on-failure -L unit && '
+# preinstallopts = ' FC=pgfortran F77=pgfortran F90=pgfortran CC=pgcc CXX=pgc++ ctest -j4 --output-on-failure -L unit && '
 
 # parallel build tends to fail
 parallel = 1
@@ -72,8 +72,4 @@ modluafooter = """
 add_property('arch', 'gpu')
 """
 
-modluafooter = """
-add_property('arch', 'gpu')
-"""
-
 moduleclass = 'chem'

q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-without-HDF5.eb

@@ -0,0 +1,59 @@
+# IT4Innovations 2022
+# LK
+
+name = 'QuantumESPRESSO'
+version = '7.1'
+versionsuffix = '-without-HDF5'
+
+homepage = 'https://www.quantum-espresso.org'
+description = """Quantum ESPRESSO  is an integrated suite of computer codes
+for electronic-structure calculations and materials modeling at the nanoscale.
+It is based on density-functional theory, plane waves, and pseudopotentials
+(both norm-conserving and ultrasoft).
+"""
+
+toolchain = {'name': 'intel', 'version': '2022a'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+    toolchainopts = {'usempi': True, 'openmp': True,  'optarch': 'march=core-avx2', 'opt': 'O3'}
+else:
+    toolchainopts = {'usempi': True, 'openmp': True, 'opt': 'O3'}
+
+source_urls = [
+    'https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s',
+    'https://github.com/dceresoli/qe-gipaw/releases/download/%(version)s/',
+    'https://github.com/wannier-developers/wannier90/archive/'
+]
+sources = [
+    {
+        'filename': 'q-e-qe-%(version)s.tar.gz',
+        'extract_cmd': 'mkdir -p %(builddir)s/qe-%(version)s && tar xzvf %s --strip-components=1 -C $_',
+    },
+    'qe-gipaw-%(version)s.tar.gz',
+    {'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz'},
+]
+checksums = [
+    'd56dea096635808843bd5a9be2dee3d1f60407c01dbeeda03f8256a3bcfc4eb6',  # q-e-qe-7.1.tar.gz
+    '486b60f38fad7363f81d346adc69de004692f50c9f6be59eee5152a717ca1513',  # qe-gipaw-7.1.tar.gz
+    '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254',  # wannier90-3.1.0.tar.gz
+]
+
+builddependencies = [('M4', '1.4.19')]
+
+dependencies = [
+#    ('HDF5', '1.12.2'), # https://support.it4i.cz/Ticket/Display.html?id=41030
+    ('ELPA', '2021.11.001'),
+    ('libxc', '5.2.3'),
+]
+
+configopts = '-with-hdf5=no '
+
+# The third party packages should be installed separately and added as
+# dependencies.  The exception is w90, which is force built, and gipaw
+# which depends on qe source
+buildopts = 'all gwl xspectra couple epw gipaw w90'
+
+# parallel build tends to fail
+parallel = 1
+
+moduleclass = 'chem'

v/VTK/VTK-9.2.2-intel-2022a.eb

@@ -0,0 +1,84 @@
+# IT4Innovations 2022
+# JK
+
+easyblock = 'CMakeMake'
+
+name = 'VTK'
+version = '9.2.2'
+
+homepage = 'https://www.vtk.org'
+description = """The Visualization Toolkit (VTK) is an open-source, freely available software system for
+ 3D computer graphics, image processing and visualization. VTK consists of a C++ class library and several
+ interpreted interface layers including Tcl/Tk, Java, and Python. VTK supports a wide variety of visualization
+ algorithms including: scalar, vector, tensor, texture, and volumetric methods; and advanced modeling techniques
+ such as: implicit modeling, polygon reduction, mesh smoothing, cutting, contouring, and Delaunay triangulation."""
+
+toolchain = {'name': 'intel', 'version': '2022a'}
+toolchainopts = {'usempi': True}
+
+source_urls = ['https://www.vtk.org/files/release/%(version_major_minor)s']
+sources = [
+    SOURCE_TAR_GZ,
+    '%(name)sData-%(version)s.tar.gz',
+]
+patches = [('vtk-version.egg-info', '.')]
+checksums = [
+    {'VTK-9.2.2.tar.gz': '1c5b0a2be71fac96ff4831af69e350f7a0ea3168981f790c000709dcf9121075'},
+    {'VTKData-9.2.2.tar.gz': '4b0ac438c77773ff741fd02c0e3b0dc1406b4c51e6cbe4e8304306fa125f27bf'},
+    {'vtk-version.egg-info': '787b82415ae7a4a1f815b4db0e25f7abc809a05fc85d7d219627f3a7e5d3867b'},
+]
+
+builddependencies = [('CMake', '3.23.1')]
+
+dependencies = [
+    ('Python', '3.10.4'),
+    ('SciPy-bundle', '2022.05'),
+    ('XZ', '5.2.5'),
+    ('libGLU', '9.0.2'),
+    ('X11', '20220504'),
+]
+
+separate_build_dir = True
+
+# OpenGL
+configopts = "-DOPENGL_glu_LIBRARY=$EBROOTLIBGLU/lib/libGLU.%s " % SHLIB_EXT
+configopts += "-DOPENGL_gl_LIBRARY=$EBROOTMESA/lib/libGL.%s " % SHLIB_EXT
+configopts += "-DOPENGL_INCLUDE_DIR=$EBROOTMESA/include "
+# Python
+configopts += "-DVTK_WRAP_PYTHON=ON -DVTK_PYTHON_VERSION=3 -DVTK_PYTHON_OPTIONAL_LINK=OFF "
+configopts += "-DPython3_ROOT_DIR=$EBROOTPYTHON "
+# Other
+configopts += "-DVTK_USE_MPI=ON "
+configopts += "-DCMAKE_INSTALL_LIBDIR=lib"
+
+preinstallopts = "export PYTHONPATH=%(installdir)s/lib/python%(pyshortver)s/site-packages:$PYTHONPATH && "
+
+# Install a egg-info file so VTK is more python friendly, required for mayavi
+local_egg_info_src = '%(builddir)s/VTK-%(version)s/vtk-version.egg-info'
+local_egg_info_dest = '%(installdir)s/lib/python%(pyshortver)s/site-packages/vtk-%(version)s.egg-info'
+postinstallcmds = [
+    'sed "s/#VTK_VERSION#/%%(version)s/" %s > %s' % (local_egg_info_src, local_egg_info_dest),
+]
+
+modextrapaths = {'PYTHONPATH': ['lib/python%(pyshortver)s/site-packages']}
+
+local_vtk_exec = ['vtk%s-%%(version_major_minor)s' % x
+                  for x in ['WrapJava', 'ParseJava', 'WrapPythonInit', 'WrapPython', 'WrapHierarchy']]
+local_vtk_exec += ['vtkpython']
+local_vtk_libs = ['CommonCore', 'IONetCDF', 'ParallelCore', 'RenderingOpenGL2']
+
+sanity_check_paths = {
+    'files': ['bin/%s' % x for x in local_vtk_exec] + ['include/vtk-%(version_major_minor)s/vtkMPI.h'] +
+             ['lib/libvtk%s-%%(version_major_minor)s.%s' % (l, SHLIB_EXT) for l in local_vtk_libs],
+    'dirs': ['lib/python%(pyshortver)s/site-packages/', 'include/vtk-%(version_major_minor)s'],
+}
+
+sanity_check_commands = [
+    "python -c 'import %(namelower)s'",
+    "python -c 'import pkg_resources; pkg_resources.get_distribution(\"vtk\")'",
+    # make sure that VTK Python libraries link to libpython (controlled via DVTK_PYTHON_OPTIONAL_LINK=OFF),
+    # see https://gitlab.kitware.com/vtk/vtk/-/issues/17881
+    "ldd $EBROOTVTK/lib/libvtkPythonContext2D-%%(version_major_minor)s.%s | grep /libpython" % SHLIB_EXT,
+]
+
+moduleclass = 'vis'