new file: a/ANSYS/ANSYS-21.1-intel-2018a.eb

new file: b/Bison/Bison-3.7.6-GCCcore-10.2.0.eb new file: b/bwidget/bwidget-1.9.14-GCCcore-10.2.0.eb new file: d/DFTB+/DFTB+-21.1-intel-2020a-Python-3.8.2.eb new file: g/GDRCopy/GDRCopy-2.1-NVHPC-21.2-CUDA-11.2.0.eb new file: g/GDRCopy/GDRCopy-2.1-NVHPC-21.2-CUDA-11.2.2.eb new file: g/GDRCopy/GDRCopy-2.1-NVHPC-21.2-CUDA-11.3.0.eb new file: g/git/git-2.31.1.eb new file: m/MATLAB/MATLAB-2021a.eb new file: m/Molpro/Molpro-mpp-2021.1.0.linux_x86_64_openmp.eb new file: o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2.eb new file: o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.3.0.eb new file: "o/OpenMPI/\\" new file: s/SoX/SoX-14.4.2-intel-2020b.eb modified: s/SoX/SoX-14.4.2.eb new file: t/Tcl/Tcl-8.6.11-GCCcore-10.2.0.eb new file: t/Tk/Tk-8.6.11-GCCcore-10.2.0.eb new file: t/Togl/Togl-2.0-GCCcore-10.2.0.eb new file: t/Togl/Togl-2.0_configure.patch new file: t/Togl/Togl-2.0_decl.patch new file: u/UCX/UCX-1.10.1-NVHPC-21.2-CUDA-11.3.0.eb new file: u/UCX/UCX-1.9.0-NVHPC-21.2-CUDA-11.2.2.eb new file: u/UCX/UCX-1.9.0-NVHPC-21.2-CUDA-11.3.0.eb new file: x/XCrySDen/XCrySDen-1.6.2-intel-2020b.eb
2025-04-07 15:32:11 +01:00 · 2021-06-02 10:16:23 +02:00 · 2021-06-02 10:16:23 +02:00 · e995329acc
commit e995329acc
parent 2497a920d6
24 changed files with 948 additions and 1 deletions
--- a/a/ANSYS/ANSYS-21.1-intel-2018a.eb
+++ b/a/ANSYS/ANSYS-21.1-intel-2018a.eb
@ -0,0 +1,25 @@
+# IT4Innovations 2019
+
+name = 'ANSYS'
+version = '21.1'
+
+homepage = 'http://www.ansys.com'
+description = """ANSYS simulation software enables organizations to confidently predict
+    how their products will operate in the real world. We believe that every product is
+    a promise of something greater. """
+
+toolchain = {'name': 'intel', 'version': '2018a'}
+
+# create a zip file from the 3 install iso files.
+# make sure all files of the iso's are in the same directory.
+sources = ['ANSYS-21.1.tar.gz']
+
+dependencies = [
+   ('libGLU', '9.0.0', '', True),
+]
+
+import os
+license_server = os.getenv('EB_ANSYS_LICENSE_SERVER', 'lm-brno.ics.muni.cz')
+license_server_port = os.getenv('EB_ANSYS_LICENSE_SERVER_PORT', '2325:1055')
+
+moduleclass = 'tools'
--- a/b/Bison/Bison-3.7.6-GCCcore-10.2.0.eb
+++ b/b/Bison/Bison-3.7.6-GCCcore-10.2.0.eb
@ -0,0 +1,28 @@
+easyblock = 'ConfigureMake'
+
+name = 'Bison'
+version = '3.7.6'
+
+homepage = 'https://www.gnu.org/software/bison'
+description = """Bison is a general-purpose parser generator that converts an annotated context-free grammar
+ into a deterministic LR or generalized LR (GLR) parser employing LALR(1) parser tables."""
+
+toolchain = {'name': 'GCCcore', 'version': '10.2.0'}
+
+source_urls = [GNU_SOURCE]
+sources = [SOURCELOWER_TAR_GZ]
+# checksums = ['1dd952839cf0d5a8178c691eeae40dc48fa50d18dcce648b1ad9ae0195367d13']
+
+builddependencies = [
+    ('M4', '1.4.18'),
+    # use same binutils version that was used when building GCCcore toolchain
+    ('binutils', '2.35', '', True),
+]
+
+
+sanity_check_paths = {
+    'files': ['bin/%s' % x for x in ['bison', 'yacc']] + [('lib/liby.a', 'lib64/liby.a')],
+    'dirs': [],
+}
+
+moduleclass = 'lang'
--- a/b/bwidget/bwidget-1.9.14-GCCcore-10.2.0.eb
+++ b/b/bwidget/bwidget-1.9.14-GCCcore-10.2.0.eb
@ -0,0 +1,26 @@
+easyblock = 'Tarball'
+
+name = 'bwidget'
+version = '1.9.14'
+
+homepage = 'https://core.tcl-lang.org/bwidget/home'
+description = 'The BWidget Toolkit is a high-level Widget Set for Tcl/Tk built using native Tcl/Tk 8.x namespaces.'
+
+toolchain = {'name': 'GCCcore', 'version': '10.2.0'}
+
+source_urls = ['https://downloads.sourceforge.net/project/tcllib/BWidget/%(version)s/']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['8e9692140167161877601445e7a5b9da5bb738ce8d08ee99b016629bc784a672']
+
+builddependencies = [('binutils', '2.35')]
+
+dependencies = [('Tk', '8.6.11')]
+
+modextrapaths = {'TCLLIBPATH': '.'}
+
+sanity_check_paths = {
+    'files': ['button.tcl'],
+    'dirs': ['BWman'],
+}
+
+moduleclass = 'vis'
--- a/d/DFTB+/DFTB+-21.1-intel-2020a-Python-3.8.2.eb
+++ b/d/DFTB+/DFTB+-21.1-intel-2020a-Python-3.8.2.eb
@ -0,0 +1,72 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'CMakeMake'
+
+name = 'DFTB+'
+version = '21.1'
+versionsuffix = '-Python-%(pyver)s'
+
+homepage = 'https://www.dftb-plus.info'
+description = """DFTB+ is a fast and efficient versatile quantum mechanical simulation package.
+It is based on the Density Functional Tight Binding (DFTB) method, containing
+almost all of the useful extensions which have been developed for the DFTB
+framework so far.  Using DFTB+ you can carry out quantum mechanical simulations
+like with ab-initio density functional theory based packages, but in an
+approximate way gaining typically around two order of magnitude in speed."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'lowopt': True, 'optarch': False}
+
+local_external_dir = '%%(builddir)s/dftbplus-%%(version)s/external/%s/origin/'
+local_external_extract = 'mkdir -p %s && tar -C %s' % (local_external_dir, local_external_dir)
+local_external_extract += ' --strip-components=1 -xzf %%s'
+
+sources = [
+    {
+        # DFTB+ source code
+        'source_urls': ['https://github.com/dftbplus/dftbplus/archive'],
+        'download_filename': '%(version)s.tar.gz',
+        'filename': SOURCE_TAR_GZ,
+    },
+    {
+        # Slater-Koster (slakos) data for testing
+        'source_urls': ['https://github.com/dftbplus/testparams/archive'],
+        'download_filename': 'd0ea16df2b56d14c7c3dc9329a8d3bac9fea50a0.tar.gz',
+        'filename': 'slakos-data-%(version)s.tar.gz',
+        'extract_cmd': local_external_extract % ('slakos', 'slakos'),
+    },
+]
+
+builddependencies = [
+    ('CMake', '3.16.4'),
+]
+
+dependencies = [
+    ('Python', '3.8.2'),
+    ('SciPy-bundle', '2020.03', versionsuffix),
+    ('arpack-ng', '3.5.0'),
+    ('dftd3-lib', '0.9', '', ('GCC', '9.3.0')),
+]
+
+# Link to Arpack and OpenBLAS from EB
+local_makeopts = ' WITH_ARPACK=1 ARPACK_LIBS="-L$EBROOTARPACKMINNG/lib -larpack" ARPACK_NEEDS_LAPACK=1'
+# Use DFTD3 from EB
+local_makeopts += ' WITH_DFTD3=1 COMPILE_DFTD3=0 DFTD3_INCS="-I$EBROOTDFTD3MINLIB/include"'
+local_makeopts += ' DFTD3_LIBS="-L$EBROOTDFTD3MINLIB/lib -ldftd3"'
+
+buildopts = local_makeopts
+
+installopts = 'INSTALLDIR="%(installdir)s"'
+
+sanity_check_paths = {
+    'files': ['bin/' + x for x in ['dftb+', 'dp_bands', 'dp_dos', 'gen2cif', 'gen2xyz', 'makecube',
+                                   'modes', 'repeatgen', 'straingen', 'waveplot', 'xyz2gen']],
+    'dirs': ['lib/python%(pyshortver)s/site-packages']
+}
+
+sanity_check_commands = [('python', '-c "import dptools"')]
+
+modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
+
+moduleclass = 'phys'
--- a/g/GDRCopy/GDRCopy-2.1-NVHPC-21.2-CUDA-11.2.0.eb
+++ b/g/GDRCopy/GDRCopy-2.1-NVHPC-21.2-CUDA-11.2.0.eb
@ -0,0 +1,59 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'ConfigureMake'
+
+name = 'GDRCopy'
+version = '2.1'
+versionsuffix = '-CUDA-11.2.0'
+
+homepage = 'https://github.com/NVIDIA/gdrcopy'
+description = "A low-latency GPU memory copy library based on NVIDIA GPUDirect RDMA technology."
+
+toolchain = {'name': 'NVHPC', 'version': '21.2'}
+toolchainopts = {'pic': True}
+
+github_account = 'NVIDIA'
+source_urls = [GITHUB_SOURCE]
+sources = ['v%(version)s.tar.gz']
+checksums = ['cecc7dcc071107f77396f5553c9109790b6d2298ae29eb2dbbdd52b2a213e4ea']
+
+builddependencies = [
+    ('Autotools', '20200321'),
+    ('pkg-config', '0.29.2'),
+]
+
+dependencies = [
+    ('Check', '0.15.2'),
+    ('CUDAcore', '11.2.0', '', True),
+]
+
+# This easyconfig only installs the library and binaries of GDRCopy. Please
+# keep in mind that GDRCopy also needs the following kernel modules at runtime:
+#
+# 1. Kernel module for GDRCopy: improves Host to GPU communication
+#    https://github.com/NVIDIA/gdrcopy
+#    RPM: 'gdrcopy-kmod', DEB: 'gdrdrv-dkms'
+#    Requirements: version of GDRCopy kernel module (gdrdrv.ko) >= 2.0
+#
+# 2. (optional) Kernel module for GPUDirect RDMA: improves GPU to GPU communication
+#    https://github.com/Mellanox/nv_peer_memory
+#    RPM: 'nvidia_peer_memory'
+#    Requirements: Mellanox HCA with MLNX_OFED 2.1
+#
+# These kernel modules are not listed as system dependencies to lower the system
+# requirements to build this easyconfig, as they are not needed for the build.
+
+skipsteps = ['configure']
+
+local_envopts = "PREFIX=%(installdir)s CUDA=$EBROOTCUDACORE"
+prebuildopts = "PATH=$PATH:/sbin "  # ensures that ldconfig is found
+buildopts = "config lib exes %s" % local_envopts
+installopts = local_envopts
+
+sanity_check_paths = {
+    'files': ['bin/copybw', 'bin/copylat', 'bin/sanity', 'lib/libgdrapi.%s' % SHLIB_EXT],
+    'dirs': ['include'],
+}
+
+moduleclass = 'lib'
--- a/g/GDRCopy/GDRCopy-2.1-NVHPC-21.2-CUDA-11.2.2.eb
+++ b/g/GDRCopy/GDRCopy-2.1-NVHPC-21.2-CUDA-11.2.2.eb
@ -0,0 +1,59 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'ConfigureMake'
+
+name = 'GDRCopy'
+version = '2.1'
+versionsuffix = '-CUDA-11.2.2'
+
+homepage = 'https://github.com/NVIDIA/gdrcopy'
+description = "A low-latency GPU memory copy library based on NVIDIA GPUDirect RDMA technology."
+
+toolchain = {'name': 'NVHPC', 'version': '21.2'}
+toolchainopts = {'pic': True}
+
+github_account = 'NVIDIA'
+source_urls = [GITHUB_SOURCE]
+sources = ['v%(version)s.tar.gz']
+checksums = ['cecc7dcc071107f77396f5553c9109790b6d2298ae29eb2dbbdd52b2a213e4ea']
+
+builddependencies = [
+    ('Autotools', '20200321'),
+    ('pkg-config', '0.29.2'),
+]
+
+dependencies = [
+    ('Check', '0.15.2'),
+    ('CUDAcore', '11.2.2', '', True),
+]
+
+# This easyconfig only installs the library and binaries of GDRCopy. Please
+# keep in mind that GDRCopy also needs the following kernel modules at runtime:
+#
+# 1. Kernel module for GDRCopy: improves Host to GPU communication
+#    https://github.com/NVIDIA/gdrcopy
+#    RPM: 'gdrcopy-kmod', DEB: 'gdrdrv-dkms'
+#    Requirements: version of GDRCopy kernel module (gdrdrv.ko) >= 2.0
+#
+# 2. (optional) Kernel module for GPUDirect RDMA: improves GPU to GPU communication
+#    https://github.com/Mellanox/nv_peer_memory
+#    RPM: 'nvidia_peer_memory'
+#    Requirements: Mellanox HCA with MLNX_OFED 2.1
+#
+# These kernel modules are not listed as system dependencies to lower the system
+# requirements to build this easyconfig, as they are not needed for the build.
+
+skipsteps = ['configure']
+
+local_envopts = "PREFIX=%(installdir)s CUDA=$EBROOTCUDACORE"
+prebuildopts = "PATH=$PATH:/sbin "  # ensures that ldconfig is found
+buildopts = "config lib exes %s" % local_envopts
+installopts = local_envopts
+
+sanity_check_paths = {
+    'files': ['bin/copybw', 'bin/copylat', 'bin/sanity', 'lib/libgdrapi.%s' % SHLIB_EXT],
+    'dirs': ['include'],
+}
+
+moduleclass = 'lib'
--- a/g/GDRCopy/GDRCopy-2.1-NVHPC-21.2-CUDA-11.3.0.eb
+++ b/g/GDRCopy/GDRCopy-2.1-NVHPC-21.2-CUDA-11.3.0.eb
@ -0,0 +1,59 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'ConfigureMake'
+
+name = 'GDRCopy'
+version = '2.1'
+versionsuffix = '-CUDA-11.3.0'
+
+homepage = 'https://github.com/NVIDIA/gdrcopy'
+description = "A low-latency GPU memory copy library based on NVIDIA GPUDirect RDMA technology."
+
+toolchain = {'name': 'NVHPC', 'version': '21.2'}
+toolchainopts = {'pic': True}
+
+github_account = 'NVIDIA'
+source_urls = [GITHUB_SOURCE]
+sources = ['v%(version)s.tar.gz']
+checksums = ['cecc7dcc071107f77396f5553c9109790b6d2298ae29eb2dbbdd52b2a213e4ea']
+
+builddependencies = [
+    ('Autotools', '20200321'),
+    ('pkg-config', '0.29.2'),
+]
+
+dependencies = [
+    ('Check', '0.15.2'),
+    ('CUDAcore', '11.3.0', '', True),
+]
+
+# This easyconfig only installs the library and binaries of GDRCopy. Please
+# keep in mind that GDRCopy also needs the following kernel modules at runtime:
+#
+# 1. Kernel module for GDRCopy: improves Host to GPU communication
+#    https://github.com/NVIDIA/gdrcopy
+#    RPM: 'gdrcopy-kmod', DEB: 'gdrdrv-dkms'
+#    Requirements: version of GDRCopy kernel module (gdrdrv.ko) >= 2.0
+#
+# 2. (optional) Kernel module for GPUDirect RDMA: improves GPU to GPU communication
+#    https://github.com/Mellanox/nv_peer_memory
+#    RPM: 'nvidia_peer_memory'
+#    Requirements: Mellanox HCA with MLNX_OFED 2.1
+#
+# These kernel modules are not listed as system dependencies to lower the system
+# requirements to build this easyconfig, as they are not needed for the build.
+
+skipsteps = ['configure']
+
+local_envopts = "PREFIX=%(installdir)s CUDA=$EBROOTCUDACORE"
+prebuildopts = "PATH=$PATH:/sbin "  # ensures that ldconfig is found
+buildopts = "config lib exes %s" % local_envopts
+installopts = local_envopts
+
+sanity_check_paths = {
+    'files': ['bin/copybw', 'bin/copylat', 'bin/sanity', 'lib/libgdrapi.%s' % SHLIB_EXT],
+    'dirs': ['include'],
+}
+
+moduleclass = 'lib'
--- a/g/git/git-2.31.1.eb
+++ b/g/git/git-2.31.1.eb
@ -0,0 +1,29 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'ConfigureMake'
+
+name = 'git'
+version = "2.31.1"
+
+homepage = 'http://git-scm.com/'
+description = """Git is a free and open source distributed version control system designed
+to handle everything from small to very large projects with speed and efficiency."""
+
+toolchain = SYSTEM
+
+source_urls = ['https://www.kernel.org/pub/software/scm/git/']
+sources = ['%(name)s-%(version)s.tar.gz']
+
+builddependencies = [
+    ('Autoconf', '2.69', '', True)
+]
+
+preconfigopts = 'make configure && '
+
+sanity_check_paths = {
+    'files': ['bin/git'],
+    'dirs': [],
+}
+
+moduleclass = 'tools'
--- a/m/MATLAB/MATLAB-2021a.eb
+++ b/m/MATLAB/MATLAB-2021a.eb
@ -0,0 +1,30 @@
+# IT4Innovations
+# LK 2021
+
+name = 'MATLAB'
+version = '2021a'
+
+homepage = 'https://www.mathworks.com/products/matlab'
+description = """MATLAB is a high-level language and interactive environment
+ that enables you to perform computationally intensive tasks faster than with
+ traditional programming languages such as C, C++, and Fortran."""
+
+toolchain = SYSTEM
+
+sources = ['matlab-%(version)s.tar.gz']
+checksums = ['af53ba32e959c40071128e717a48495d']
+
+java_options = '-Xmx2048m'
+
+dependencies = [('Java', '1.8.0_221')]
+
+# Use EB_MATLAB_KEY environment variable or uncomment and modify license key
+# key = '00000-00000-00000-00000-00000-00000-00000-00000-00000-00000-00000-00000'
+
+# Use EB_MATLAB_LICENSE_SERVER and EB_MATLAB_LICENSE_SERVER_PORT environment variables or
+# uncomment and modify the following variables for installation with floating license server
+# license_file = 'my-license-file'
+# license_server = 'my-license-server'
+# license_server_port = '1234'
+
+moduleclass = 'math'
--- a/m/Molpro/Molpro-mpp-2021.1.0.linux_x86_64_openmp.eb
+++ b/m/Molpro/Molpro-mpp-2021.1.0.linux_x86_64_openmp.eb
@ -0,0 +1,23 @@
+# IT4Innovations 2021
+# LK
+
+name = 'Molpro'
+version = '2021.1.0'
+versionprefix = 'mpp-'
+versionsuffix = '.linux_x86_64_openmp'
+
+homepage = 'https://www.molpro.net'
+description = """Molpro is a local_complete system of ab initio programs for molecular electronic structure calculations."""
+
+toolchain = SYSTEM
+
+# no source URL available, requires registration to download
+sources = ['%(namelower)s-%(versionprefix)s%(version)s%(versionsuffix)s.sh']
+
+precompiled_binaries = True
+
+# license file - uncomment if a licence file is supplied by your site and
+# is valid for all users - the value of license_file may have to be changed
+# license_file = HOME + '/licenses/%(name)s/license.lic'
+
+moduleclass = 'chem'
--- a/o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2.eb
+++ b/o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2.eb
@ -0,0 +1,32 @@
+# IT4Innovations 2021
+# LK
+
+name = 'OpenMPI'
+version = '4.0.5'
+versionsuffix = '-CUDA-11.2.2'
+
+homepage = 'https://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-3 implementation."""
+
+toolchain = {'name': 'NVHPC', 'version': '21.2'}
+
+source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_GZ]
+
+dependencies = [
+    ('UCX', '1.9.0', versionsuffix),
+    ('CUDAcore', '11.2.2', '', True),
+    ('GDRCopy', '2.1', versionsuffix),
+]
+
+preconfigopts = 'export CC="pgcc -noswitcherror" && export CXX="pgc++ -noswitcherror" && export FC="pgfortran -noswitcherror" && '
+
+configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs '
+configopts += '--with-hwloc=$EBROOTHWLOC '  # hwloc support
+configopts += '--enable-mpirun-prefix-by-default '
+configopts += '--with-tm=/opt/pbs '  # Enable PBS
+configopts += '--enable-mpi-cxx '  # Enable building the C++ MPI bindings
+configopts += '--with-ucx=$EBROOTUCX '
+configopts += '--with-cuda=$EBROOTCUDACORE '
+
+moduleclass = 'mpi'
--- a/o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.3.0.eb
+++ b/o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.3.0.eb
@ -0,0 +1,32 @@
+# IT4Innovations 2021
+# LK
+
+name = 'OpenMPI'
+version = '4.0.5'
+versionsuffix = '-CUDA-11.3.0'
+
+homepage = 'https://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-3 implementation."""
+
+toolchain = {'name': 'NVHPC', 'version': '21.2'}
+
+source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_GZ]
+
+dependencies = [
+    ('UCX', '1.9.0', '-CUDA-11.3.0'),
+    ('CUDAcore', '11.3.0', '', True),
+    ('GDRCopy', '2.1', '-CUDA-11.3.0'),
+]
+
+preconfigopts = 'export CC="pgcc -noswitcherror" && export CXX="pgc++ -noswitcherror" && export FC="pgfortran -noswitcherror" && '
+
+configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs '
+configopts += '--with-hwloc=$EBROOTHWLOC '  # hwloc support
+configopts += '--enable-mpirun-prefix-by-default '
+configopts += '--with-tm=/opt/pbs '  # Enable PBS
+configopts += '--enable-mpi-cxx '  # Enable building the C++ MPI bindings
+configopts += '--with-ucx=$EBROOTUCX '
+configopts += '--with-cuda=$EBROOTCUDACORE '
+
+moduleclass = 'mpi'
--- a/o/OpenMPI/\
+++ b/o/OpenMPI/\
@ -0,0 +1,33 @@
+# IT4Innovations 2021
+# LK
+
+name = 'OpenMPI'
+version = '4.1.1'
+versionsuffix = '-CUDA-11.3.0'
+
+homepage = 'https://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-3 implementation."""
+
+toolchain = {'name': 'NVHPC', 'version': '21.2'}
+
+source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['8239df775478285fb14edf37d02f5bfa']
+
+dependencies = [
+    ('UCX', '1.9.0', '-CUDA-11.3.0'),
+    ('CUDAcore', '11.3.0', '', True),
+    ('GDRCopy', '2.1', '-CUDA-11.3.0'),
+]
+
+preconfigopts = 'export CC="pgcc -noswitcherror" && export CXX="pgc++ -noswitcherror" && export FC="pgfortran -noswitcherror" && '
+
+configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs '
+configopts += '--with-hwloc=$EBROOTHWLOC '  # hwloc support
+configopts += '--enable-mpirun-prefix-by-default '
+configopts += '--with-tm=/opt/pbs '  # Enable PBS
+configopts += '--enable-mpi-cxx '  # Enable building the C++ MPI bindings
+configopts += '--with-ucx=$EBROOTUCX '
+configopts += '--with-cuda=$EBROOTCUDACORE '
+
+moduleclass = 'mpi'
--- a/s/SoX/SoX-14.4.2-intel-2020b.eb
+++ b/s/SoX/SoX-14.4.2-intel-2020b.eb
@ -0,0 +1,22 @@
+easyblock = 'ConfigureMake'
+
+name = 'SoX'
+version = '14.4.2'
+
+homepage = 'https://sourceforge.net/projects/sox'
+description = """SoX is the Swiss Army Knife of sound processing utilities. It can convert audio files
+ to other popular audio file types and also apply sound effects and filters during the conversion."""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+
+source_urls = [SOURCEFORGE_SOURCE]
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['b45f598643ffbd8e363ff24d61166ccec4836fea6d3888881b8df53e3bb55f6c']
+
+sanity_check_paths = {
+    'files': ['bin/play', 'bin/rec', 'bin/sox', 'bin/soxi', 'include/sox.h',
+              'lib/libsox.a', 'lib/libsox.%s' % SHLIB_EXT, 'lib/pkgconfig/sox.pc'],
+    'dirs': ['share/man'],
+}
+
+moduleclass = 'tools'
--- a/s/SoX/SoX-14.4.2.eb
+++ b/s/SoX/SoX-14.4.2.eb
@ -1,4 +1,5 @@
-# IT4Innovations 2019
+# IT4Innovations 2021
+# JK

 easyblock = 'ConfigureMake'

--- a/t/Tcl/Tcl-8.6.11-GCCcore-10.2.0.eb
+++ b/t/Tcl/Tcl-8.6.11-GCCcore-10.2.0.eb
@ -0,0 +1,41 @@
+easyblock = 'ConfigureMake'
+
+name = 'Tcl'
+version = '8.6.11'
+
+homepage = 'https://www.tcl.tk/'
+
+description = """
+ Tcl (Tool Command Language) is a very powerful but easy to learn dynamic
+ programming language, suitable for a very wide range of uses, including web
+ and desktop applications, networking, administration, testing and many more.
+"""
+
+toolchain = {'name': 'GCCcore', 'version': '10.2.0'}
+
+source_urls = ["http://prdownloads.sourceforge.net/tcl"]
+sources = ['%(namelower)s%(version)s-src.tar.gz']
+# checksums = ['ad0cd2de2c87b9ba8086b43957a0de3eb2eb565c7159d5f53ccbba3feb915f4e']
+
+builddependencies = [('binutils', '2.35')]
+
+dependencies = [('zlib', '1.2.11')]
+
+configopts = '--enable-threads EXTRA_INSTALL="install-private-headers"'
+
+runtest = 'test'
+
+start_dir = 'unix'
+
+postinstallcmds = [
+    'ln -s %(installdir)s/bin/tclsh%(version_major)s.%(version_minor)s %(installdir)s/bin/tclsh'
+]
+
+sanity_check_paths = {
+    'files': ['bin/tclsh%(version_major)s.%(version_minor)s', 'bin/tclsh',
+              'include/tcl.h', 'lib/libtcl%%(version_major)s.%%(version_minor)s.%s' % SHLIB_EXT,
+              'lib/tclConfig.sh', 'man/man1/tclsh.1'],
+    'dirs': ['share'],
+}
+
+moduleclass = 'lang'
--- a/t/Tk/Tk-8.6.11-GCCcore-10.2.0.eb
+++ b/t/Tk/Tk-8.6.11-GCCcore-10.2.0.eb
@ -0,0 +1,40 @@
+easyblock = 'ConfigureMake'
+
+name = 'Tk'
+version = '8.6.11'
+
+homepage = 'https://www.tcl.tk/'
+description = """Tk is an open source, cross-platform widget toolchain that provides a library of basic elements for
+ building a graphical user interface (GUI) in many different programming languages."""
+
+toolchain = {'name': 'GCCcore', 'version': '10.2.0'}
+
+source_urls = ["https://prdownloads.sourceforge.net/tcl"]
+sources = ['%(namelower)s%(version)s-src.tar.gz']
+#patches = ['Tk-8.6.4_different-prefix-with-tcl.patch']
+#checksums = [
+#    'd3f9161e8ba0f107fe8d4df1f6d3a14c30cc3512dfc12a795daa367a27660dac',  # tk8.6.9-src.tar.gz
+#    '7a6daa8349393af3d340e774aebf07c7410c51e01bc654ceb3679877063b961d',  # Tk-8.6.4_different-prefix-with-tcl.patch
+#]
+
+builddependencies = [('binutils', '2.35')]
+dependencies = [
+    ('Tcl', version),
+    ('X11', '20201008'),
+    ('zlib', '1.2.11'),
+]
+
+configopts = '--enable-threads --with-tcl=$EBROOTTCL/lib CFLAGS="-I$EBROOTTCL/include"'
+
+installopts = "&& make install-private-headers"
+
+postinstallcmds = ["ln -s wish%(version_major_minor)s %(installdir)s/bin/wish"]
+
+sanity_check_paths = {
+    'files': ["bin/wish", "lib/tkConfig.sh", "include/tkInt.h"],
+    'dirs': [],
+}
+
+start_dir = 'unix'
+
+moduleclass = 'vis'
--- a/t/Togl/Togl-2.0-GCCcore-10.2.0.eb
+++ b/t/Togl/Togl-2.0-GCCcore-10.2.0.eb
@ -0,0 +1,49 @@
+# IT4Innovations 2021
+# JK, LK
+
+easyblock = 'ConfigureMake'
+
+name = 'Togl'
+version = '2.0'
+
+homepage = 'https://sourceforge.net/projects/togl/'
+description = """A Tcl/Tk widget for OpenGL rendering."""
+
+toolchain = {'name': 'GCCcore', 'version': '10.2.0'}
+
+source_urls = ['https://downloads.sourceforge.net/project/togl/Togl/2.0/']
+sources = ['%(name)s%(version)s-src.tar.gz']
+patches = [
+    'Togl-2.0_configure.patch',
+    'Togl-2.0_decl.patch',
+]
+checksums = [
+    'b7d4a90bbad3aca618d505ee99e7fd8fb04c829f63231dda2360f557ba3f7610',  # Togl2.0-src.tar.gz
+    'da97f36b60cd107444cd92453809135b14dc1e8775146b3ba0731da8002e6f9f',  # Togl-2.0_configure.patch
+    '05db6b3ca5139f60616d074903883a3070fcfb1eb8c965b0938779b4f9a6ec6a',  # Togl-2.0_decl.patch
+]
+
+builddependencies = [('binutils', '2.35')]
+
+dependencies = [
+    ('Mesa', '20.2.1'),
+    ('Tk', '8.6.11'),
+    ('Tcl', '8.6.11'),
+]
+
+preconfigopts = 'export CFLAGS="$CFLAGS -DTOGL_USE_FONTS=0" && '
+
+configopts = "--prefix=%(installdir)s --exec-prefix=%(installdir)s "
+configopts += "--with-tcl=$EBROOTTCL/lib --with-tk=$EBROOTTK/lib"
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['include', 'lib'],
+}
+
+modextrapaths = {
+     'LD_LIBRARY_PATH': 'lib/Togl2.0',
+     'LIBRARY_PATH': 'lib/Togl2.0',
+}
+
+moduleclass = 'vis'
--- a/t/Togl/Togl-2.0_configure.patch
+++ b/t/Togl/Togl-2.0_configure.patch
@ -0,0 +1,91 @@
+* remove check for tclInt.h and tkInt.h in source folder, not necessary
+author: Miguel Dias Costa (National University of Singapore)
+--- configure.orig	2020-05-21 15:18:49.193616492 +0800
+++ configure	2020-05-21 15:31:31.222311056 +0800
+@@ -7190,7 +7190,7 @@
+     { echo "$as_me:$LINENO: checking for Tcl private include files" >&5
+ echo $ECHO_N "checking for Tcl private include files... $ECHO_C" >&6; }
+ 
+-    TCL_SRC_DIR_NATIVE=`${CYGPATH} ${TCL_SRC_DIR}`
+    TCL_SRC_DIR_NATIVE=`${CYGPATH}`
+     TCL_TOP_DIR_NATIVE=\"${TCL_SRC_DIR_NATIVE}\"
+     TCL_GENERIC_DIR_NATIVE=\"${TCL_SRC_DIR_NATIVE}/generic\"
+     TCL_UNIX_DIR_NATIVE=\"${TCL_SRC_DIR_NATIVE}/unix\"
+@@ -7217,12 +7217,12 @@
+ 	        TCL_INCLUDES="${TCL_INCLUDES} ${TCL_INCLUDE_SPEC} `echo "${TCL_INCLUDE_SPEC}" | sed -e 's/Headers/PrivateHeaders/'`"; fi
+ 	        ;;
+ 	esac
+-    else
+-	if test ! -f "${TCL_SRC_DIR}/generic/tclInt.h" ; then
+-	    { { echo "$as_me:$LINENO: error: Cannot find private header tclInt.h in ${TCL_SRC_DIR}" >&5
+-echo "$as_me: error: Cannot find private header tclInt.h in ${TCL_SRC_DIR}" >&2;}
+-   { (exit 1); exit 1; }; }
+-	fi
+#    else
+#	if test ! -f "${TCL_SRC_DIR}/generic/tclInt.h" ; then
+#	    { { echo "$as_me:$LINENO: error: Cannot find private header tclInt.h in ${TCL_SRC_DIR}" >&5
+#echo "$as_me: error: Cannot find private header tclInt.h in ${TCL_SRC_DIR}" >&2;}
+#   { (exit 1); exit 1; }; }
+#	fi
+     fi
+ 
+ 
+@@ -7235,8 +7235,8 @@
+ 
+ 
+ 
+-    { echo "$as_me:$LINENO: result: Using srcdir found in tclConfig.sh: ${TCL_SRC_DIR}" >&5
+-echo "${ECHO_T}Using srcdir found in tclConfig.sh: ${TCL_SRC_DIR}" >&6; }
+#    { echo "$as_me:$LINENO: result: Using srcdir found in tclConfig.sh: ${TCL_SRC_DIR}" >&5
+#echo "${ECHO_T}Using srcdir found in tclConfig.sh: ${TCL_SRC_DIR}" >&6; }
+ 
+ 
+ #TEA_PUBLIC_TK_HEADERS
+@@ -7244,7 +7244,7 @@
+     { echo "$as_me:$LINENO: checking for Tk private include files" >&5
+ echo $ECHO_N "checking for Tk private include files... $ECHO_C" >&6; }
+ 
+-    TK_SRC_DIR_NATIVE=`${CYGPATH} ${TK_SRC_DIR}`
+    TK_SRC_DIR_NATIVE=`${CYGPATH}`
+     TK_TOP_DIR_NATIVE=\"${TK_SRC_DIR_NATIVE}\"
+     TK_UNIX_DIR_NATIVE=\"${TK_SRC_DIR_NATIVE}/unix\"
+     TK_WIN_DIR_NATIVE=\"${TK_SRC_DIR_NATIVE}/win\"
+@@ -7278,12 +7278,12 @@
+ 	        TK_INCLUDES="-I\"${TK_BIN_DIR}/Headers\" -I\"${TK_BIN_DIR}/PrivateHeaders\" ${TK_INCLUDES}"; fi
+ 	        ;;
+ 	esac
+-    else
+-	if test ! -f "${TK_SRC_DIR}/generic/tkInt.h" ; then
+-	    { { echo "$as_me:$LINENO: error: Cannot find private header tkInt.h in ${TK_SRC_DIR}" >&5
+-echo "$as_me: error: Cannot find private header tkInt.h in ${TK_SRC_DIR}" >&2;}
+-   { (exit 1); exit 1; }; }
+-	fi
+#    else
+#	if test ! -f "${TK_SRC_DIR}/generic/tkInt.h" ; then
+#	    { { echo "$as_me:$LINENO: error: Cannot find private header tkInt.h in ${TK_SRC_DIR}" >&5
+#echo "$as_me: error: Cannot find private header tkInt.h in ${TK_SRC_DIR}" >&2;}
+#   { (exit 1); exit 1; }; }
+#	fi
+     fi
+ 
+ 
+@@ -7294,8 +7294,8 @@
+ 
+ 
+ 
+-    { echo "$as_me:$LINENO: result: Using srcdir found in tkConfig.sh: ${TK_SRC_DIR}" >&5
+-echo "${ECHO_T}Using srcdir found in tkConfig.sh: ${TK_SRC_DIR}" >&6; }
+#    { echo "$as_me:$LINENO: result: Using srcdir found in tkConfig.sh: ${TK_SRC_DIR}" >&5
+#echo "${ECHO_T}Using srcdir found in tkConfig.sh: ${TK_SRC_DIR}" >&6; }
+ 
+ 
+     if test "${TEA_WINDOWINGSYSTEM}" = "x11" ; then
+@@ -8929,7 +8929,7 @@
+ 
+ fi
+ 
+-		SHLIB_LD="${TCL_SRC_DIR}/unix/ldAix ${SHLIB_LD} ${SHLIB_LD_FLAGS}"
+		SHLIB_LD="${SHLIB_LD} ${SHLIB_LD_FLAGS}"
+ 		DL_LIBS="-ldl"
+ 		CC_SEARCH_FLAGS='-L${LIB_RUNTIME_DIR}'
+ 		LD_SEARCH_FLAGS=${CC_SEARCH_FLAGS}
--- a/t/Togl/Togl-2.0_decl.patch
+++ b/t/Togl/Togl-2.0_decl.patch
@ -0,0 +1,13 @@
+* fix function declaration to match previous definition
+author: Miguel Dias Costa (National University of Singapore)
+--- toglDecls.h.orig	2020-01-17 14:57:44.000178028 +0800
+++ toglDecls.h	2020-01-17 14:58:07.046072088 +0800
+@@ -117,7 +117,7 @@
+ EXTERN Bool		Togl_UpdatePending _ANSI_ARGS_((const Togl * togl));
+ /* 38 */
+ EXTERN int		Togl_WriteObj _ANSI_ARGS_((const Togl * togl, 
+-				const Tcl_Obj * toglfont, Tcl_Obj * obj));
+				const Tcl_Obj * toglfont, const Tcl_Obj * obj));
+ /* 39 */
+ EXTERN int		Togl_WriteChars _ANSI_ARGS_((const Togl * togl, 
+ 				const Tcl_Obj * toglfont, const char * str, 
--- a/u/UCX/UCX-1.10.1-NVHPC-21.2-CUDA-11.3.0.eb
+++ b/u/UCX/UCX-1.10.1-NVHPC-21.2-CUDA-11.3.0.eb
@ -0,0 +1,51 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'ConfigureMake'
+
+name = 'UCX'
+version = '1.10.1'
+versionsuffix= '-CUDA-11.3.0'
+
+homepage = 'http://www.openucx.org/'
+description = """Unified Communication X
+An open-source production grade communication framework for data centric
+and high-performance applications
+"""
+
+toolchain = {'name': 'NVHPC', 'version': '21.2'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://github.com/openucx/ucx/releases/download/v%(version)s']
+sources = ['%(namelower)s-%(version)s.tar.gz']
+#patches = ['%(name)s-%(version)s.patch']
+
+builddependencies = [
+    ('binutils', '2.34'),
+    ('Autotools', '20200321'),
+    ('pkg-config', '0.29.2'),
+]
+
+osdependencies = [OS_PKG_IBVERBS_DEV]
+
+dependencies = [
+    ('numactl', '2.0.13'),
+    ('CUDAcore', '11.3.0', '', True),
+    ('GDRCopy', '2.1', '-CUDA-11.3.0'),
+]
+
+configure_cmd = "contrib/configure-release"
+
+configopts = '--enable-optimizations --enable-cma --enable-mt --with-verbs --with-gdrcopy=$EBROOTGDRCOPY '
+configopts += '--without-java --disable-doxygen-doc --with-cuda=$EBROOTNCUDACORE '
+
+buildopts = 'V=1'
+
+sanity_check_paths = {
+    'files': ['bin/ucx_info', 'bin/ucx_perftest', 'bin/ucx_read_profile'],
+    'dirs': ['include', 'lib', 'share']
+}
+
+sanity_check_commands = ["ucx_info -d"]
+
+moduleclass = 'lib'
--- a/u/UCX/UCX-1.9.0-NVHPC-21.2-CUDA-11.2.2.eb
+++ b/u/UCX/UCX-1.9.0-NVHPC-21.2-CUDA-11.2.2.eb
@ -0,0 +1,51 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'ConfigureMake'
+
+name = 'UCX'
+version = '1.9.0'
+versionsuffix= '-CUDA-11.2.2'
+
+homepage = 'http://www.openucx.org/'
+description = """Unified Communication X
+An open-source production grade communication framework for data centric
+and high-performance applications
+"""
+
+toolchain = {'name': 'NVHPC', 'version': '21.2'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://github.com/openucx/ucx/releases/download/v%(version)s']
+sources = ['%(namelower)s-%(version)s.tar.gz']
+#patches = ['%(name)s-%(version)s.patch']
+
+builddependencies = [
+    ('binutils', '2.34'),
+    ('Autotools', '20200321'),
+    ('pkg-config', '0.29.2'),
+]
+
+osdependencies = [OS_PKG_IBVERBS_DEV]
+
+dependencies = [
+    ('numactl', '2.0.13'),
+    ('CUDAcore', '11.2.2', '', True),
+    ('GDRCopy', '2.1', versionsuffix),
+]
+
+configure_cmd = "contrib/configure-release"
+
+configopts = '--enable-optimizations --enable-cma --enable-mt --with-verbs --with-gdrcopy=$EBROOTGDRCOPY '
+configopts += '--without-java --disable-doxygen-doc --with-cuda=$EBROOTCUDACORE '
+
+buildopts = 'V=1'
+
+sanity_check_paths = {
+    'files': ['bin/ucx_info', 'bin/ucx_perftest', 'bin/ucx_read_profile'],
+    'dirs': ['include', 'lib', 'share']
+}
+
+sanity_check_commands = ["ucx_info -d"]
+
+moduleclass = 'lib'
--- a/u/UCX/UCX-1.9.0-NVHPC-21.2-CUDA-11.3.0.eb
+++ b/u/UCX/UCX-1.9.0-NVHPC-21.2-CUDA-11.3.0.eb
@ -0,0 +1,51 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'ConfigureMake'
+
+name = 'UCX'
+version = '1.9.0'
+versionsuffix= '-CUDA-11.3.0'
+
+homepage = 'http://www.openucx.org/'
+description = """Unified Communication X
+An open-source production grade communication framework for data centric
+and high-performance applications
+"""
+
+toolchain = {'name': 'NVHPC', 'version': '21.2'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://github.com/openucx/ucx/releases/download/v%(version)s']
+sources = ['%(namelower)s-%(version)s.tar.gz']
+#patches = ['%(name)s-%(version)s.patch']
+
+builddependencies = [
+    ('binutils', '2.34'),
+    ('Autotools', '20200321'),
+    ('pkg-config', '0.29.2'),
+]
+
+osdependencies = [OS_PKG_IBVERBS_DEV]
+
+dependencies = [
+    ('numactl', '2.0.13'),
+    ('CUDAcore', '11.3.0', '', True),
+    ('GDRCopy', '2.1', '-CUDA-11.3.0'),
+]
+
+configure_cmd = "contrib/configure-release"
+
+configopts = '--enable-optimizations --enable-cma --enable-mt --with-verbs --with-gdrcopy=$EBROOTGDRCOPY '
+configopts += '--without-java --disable-doxygen-doc --with-cuda=$EBROOTCUDACORE '
+
+buildopts = 'V=1'
+
+sanity_check_paths = {
+    'files': ['bin/ucx_info', 'bin/ucx_perftest', 'bin/ucx_read_profile'],
+    'dirs': ['include', 'lib', 'share']
+}
+
+sanity_check_commands = ["ucx_info -d"]
+
+moduleclass = 'lib'
--- a/x/XCrySDen/XCrySDen-1.6.2-intel-2020b.eb
+++ b/x/XCrySDen/XCrySDen-1.6.2-intel-2020b.eb
@ -0,0 +1,30 @@
+# IT4Innovations 2021
+# JK
+
+name = 'XCrySDen'
+version = '1.6.2'
+
+homepage = "http://www.xcrysden.org/"
+description = """XCrySDen is a crystalline and molecular structure visualisation program aiming
+ at display of isosurfaces and contours, which can be superimposed on crystalline structures and
+ interactively rotated and manipulated."""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+toolchainopts = {'vectorize': False}
+
+source_urls = ["http://www.xcrysden.org/download/"]
+sources = [SOURCELOWER_TAR_GZ]
+
+local_tcltk_ver = '8.6.11'
+dependencies = [
+    ('Tcl', local_tcltk_ver),
+    ('Tk', local_tcltk_ver),
+    ('Togl', '2.0'),
+    ('X11', '20201008'),
+    ('libGLU', '9.0.1'),
+    ('bwidget', '1.9.14'),
+]
+
+parallel = 1
+
+moduleclass = 'vis'