diff --git a/b/BoltzTraP2/BoltzTraP2-20.7.1-intel-2020b-Python-3.8.6.eb b/b/BoltzTraP2/BoltzTraP2-20.7.1-intel-2020b-Python-3.8.6.eb index 3d185d4e..77eae366 100644 --- a/b/BoltzTraP2/BoltzTraP2-20.7.1-intel-2020b-Python-3.8.6.eb +++ b/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' diff --git a/b/BoltzTraP2/BoltzTraP2-22.6.1-intel-2022a.eb b/b/BoltzTraP2/BoltzTraP2-22.6.1-intel-2022a.eb new file mode 100644 index 00000000..55ee9824 --- /dev/null +++ b/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' diff --git a/g/grace/grace-5.1.25-gompi-2022a.eb b/g/grace/grace-5.1.25-gompi-2022a.eb index b7cfee9e..f3c1614e 100644 --- a/g/grace/grace-5.1.25-gompi-2022a.eb +++ b/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' diff --git a/n/netCDF/netCDF-4.9.0-iimpi-2022a.eb b/n/netCDF/netCDF-4.9.0-iimpi-2022a.eb new file mode 100644 index 00000000..ba09a2a1 --- /dev/null +++ b/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' diff --git a/p/pyFFTW/pyFFTW-0.13.0-intel-2022a.eb b/p/pyFFTW/pyFFTW-0.13.0-intel-2022a.eb new file mode 100644 index 00000000..3246dd45 --- /dev/null +++ b/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' diff --git a/q/QuantumESPRESSO/QuantumESPRESSO-7.1-NVHPC-21.9.eb b/q/QuantumESPRESSO/QuantumESPRESSO-7.1-NVHPC-21.9.eb index c66e455b..a9416e0f 100644 --- a/q/QuantumESPRESSO/QuantumESPRESSO-7.1-NVHPC-21.9.eb +++ b/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' diff --git a/q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-without-HDF5.eb b/q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-without-HDF5.eb new file mode 100644 index 00000000..a8f682b4 --- /dev/null +++ b/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' diff --git a/v/VTK/VTK-9.2.2-intel-2022a.eb b/v/VTK/VTK-9.2.2-intel-2022a.eb new file mode 100644 index 00000000..bc664985 --- /dev/null +++ b/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'