new file: archive/s/sqsgenerator/sqsgenerator-0.1-intel-compilers-2021.4.0-Python-3.9.6.eb

new file: b/Blender/Blender-3.1.0-GCC-10.3.0.eb new file: b/Boost/Boost-1.77.0-GCC-10.2.0-Python-3.8.6.eb new file: b/Boost/Boost-1.77.0-intel-compilers-2021.4.0-Python-3.9.6.eb modified: c/CUDAcore/CUDAcore-11.6.0.eb new file: d/DualSPHysics/DualSPHysics-5.0.175-GCC-11.2.0-CUDA-11.6.0.eb new file: d/DualSPHysics/DualSPHysics-5.0.175-GCC-11.2.0.eb new file: d/DualSPHysics/DualSPHysics-5.0.175.patch new file: h/hwloc/hwloc-1.11.7-GCC-10.2.0.eb modified: o/ORCA/ORCA-4.2.0-OpenMPI-3.1.4.eb modified: o/ORCA/ORCA-4.2.1-OpenMPI-3.1.4.eb new file: o/OpenMPI/OpenMPI-3.1.4-GCC-10.2.0.eb new file: q/QEMU/QEMU-6.2.0-VDE2.eb new file: s/sqsgenerator/sqsgenerator-0.0.5-GCC-10.2.0-Python-3.8.6.eb new file: s/sqsgenerator/sqsgenerator-0.1-GCC-10.2.0-Python-3.8.6.eb
2025-04-04 06:11:36 +01:00 · 2022-03-30 11:27:29 +02:00 · 2022-03-30 11:27:29 +02:00 · 5812aff4e8
commit 5812aff4e8
parent 238c5e7645
15 changed files with 510 additions and 3 deletions
--- a/archive/s/sqsgenerator/sqsgenerator-0.1-intel-compilers-2021.4.0-Python-3.9.6.eb
+++ b/archive/s/sqsgenerator/sqsgenerator-0.1-intel-compilers-2021.4.0-Python-3.9.6.eb
@ -0,0 +1,53 @@
+# IT4Innovations
+# LK 2022
+
+easyblock = 'PythonPackage'
+
+name = 'sqsgenerator'
+version = '0.1'
+versionsuffix = '-Python-3.9.6'
+
+homepage = 'https://github.com/dnoeger/sqsgenerator'
+description = """This package is a Special Quasirandom Structure generator written in Python3/Cython.
+Please note that the programm currently only works with Python 3."""
+
+toolchain = {'name': 'intel-compilers', 'version': '2021.4.0'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://github.com/dgehringer/sqsgenerator/archive/refs/tags/']
+sources = ['v%(version)s.tar.gz']
+
+#patches = ['sqsgenerator-20180823-Py-3.6.patch']
+
+builddependencies = [
+    ('CMake', '3.21.1'),
+]
+
+dependencies = [
+    ('Python', '3.9.6'),
+    ('GMP', '6.2.1'),
+    ('Boost', '1.77.0', '-Python-3.9.6'),
+]
+
+sanity_check_paths = {
+    'files': [
+        'bin/chardetect',
+        'bin/cygdb',
+        'bin/cython',
+        'bin/cythonize',
+        'bin/f2py',
+        'bin/feff_input_generation',
+        'bin/feff_plot_cross_section',
+        'bin/feff_plot_dos',
+        'bin/gaussian_analyzer',
+        'bin/get_environment',
+        'bin/isympy',
+        'bin/pmg',
+        'bin/pydii',
+        'bin/sqsgenerator',
+        'bin/tabulate'],
+    'dirs': [
+        'bin',
+        'lib']}
+
+moduleclass = 'lang'
--- a/b/Blender/Blender-3.1.0-GCC-10.3.0.eb
+++ b/b/Blender/Blender-3.1.0-GCC-10.3.0.eb
@ -0,0 +1,31 @@
+# IT4Innovations 2021
+
+easyblock = 'Tarball'
+
+name = 'Blender'
+version = '3.1.0'
+
+homepage = 'https://www.blender.org/'
+description = """Blender is the free and open source 3D creation suite. It supports
+ the entirety of the 3D pipeline-modeling, rigging, animation, simulation, rendering,
+ compositing and motion tracking, even video editing and game creation."""
+
+toolchain = {'name': 'GCC', 'version': '10.3.0'}
+
+source_urls = ['https://ftp.nluug.nl/pub/graphics/blender/release/Blender3.1/']
+sources = ['blender-%(version)s-linux-x64.tar.xz']
+checksums = ['ced2aaabc75731c2ae0e29493d0d2db7803d2bbb70a11cd0e7f50546d465bd8c']
+
+postinstallcmds = [
+	'ml CUDAcore;"nvcc" -arch=sm_80 --cubin "%(installdir)s/3.1/scripts/addons/cycles/source/kernel/device/cuda/kernel.cu" -o "%(installdir)s/3.1/scripts/addons/cycles/lib/kernel_sm_80.cubin" -m64 --ptxas-options="-v" --use_fast_math -DNVCC -I"%(installdir)s/3.1/scripts/addons/cycles/source" -DWITH_NANOVDB',
+	'find %(installdir)s -executable -exec chmod +x {} \;',
+]
+
+modextrapaths = {'PATH': ''}
+
+sanity_check_paths = {
+    'files': ["blender"],
+    'dirs': []
+}
+
+moduleclass = 'vis'
--- a/b/Boost/Boost-1.77.0-GCC-10.2.0-Python-3.8.6.eb
+++ b/b/Boost/Boost-1.77.0-GCC-10.2.0-Python-3.8.6.eb
@ -0,0 +1,30 @@
+# IT4Innovations
+# LK 2022
+
+name = 'Boost'
+version = '1.77.0'
+versionsuffix = '-Python-%(pyver)s'
+
+homepage = 'http://www.boost.org/'
+description = """Boost provides free peer-reviewed portable C++ source libraries."""
+
+toolchain = {'name': 'GCC', 'version': '10.2.0'}
+toolchainopts = {'pic': True}
+
+source_urls = [SOURCEFORGE_SOURCE]
+
+sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))]
+#patches = ['Boost-1.65.1_fix-Python3.patch']
+
+dependencies = [
+    ('bzip2', '1.0.8'),
+    ('zlib', '1.2.11'),
+    ('Python', '3.8.6')
+]
+
+configopts = '--with-python=$EBROOTPYTHON/bin/python'
+
+# also build boost_mpi
+boost_mpi = False
+
+moduleclass = 'devel'
--- a/b/Boost/Boost-1.77.0-intel-compilers-2021.4.0-Python-3.9.6.eb
+++ b/b/Boost/Boost-1.77.0-intel-compilers-2021.4.0-Python-3.9.6.eb
@ -0,0 +1,37 @@
+# IT4Innovations
+# LK 2022
+
+name = 'Boost'
+version = '1.77.0'
+versionsuffix = '-Python-3.9.6'
+
+homepage = 'https://www.boost.org/'
+description = """Boost provides free peer-reviewed portable C++ source libraries."""
+
+toolchain = {'name': 'intel-compilers', 'version': '2021.4.0'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://boostorg.jfrog.io/artifactory/main/release/%(version)s/source/']
+sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))]
+checksums = ['5347464af5b14ac54bb945dc68f1dd7c56f0dad7262816b956138fc53bcc0131']
+
+dependencies = [
+    ('Python', '3.9.6'),
+    ('bzip2', '1.0.8'),
+    ('zlib', '1.2.11'),
+    ('XZ', '5.2.5'),
+    ('ICU', '69.1'),
+]
+
+preconfigopts = "sed -i 's/-static//g' tools/build/src/engine/build.sh && "
+# fix test_toolset function so it works correctly for intel-linux toolset;
+# see also https://github.com/boostorg/build/issues/647
+preconfigopts += "sed -i 's/{TOOLSET}/{B2_TOOLSET}/g' tools/build/src/engine/build.sh && "
+
+configopts = '--with-python=$EBROOTPYTHON/bin/python'
+
+# disable MPI, build Boost libraries with tagged layout
+boost_mpi = False
+tagged_layout = True
+
+moduleclass = 'devel'
--- a/c/CUDAcore/CUDAcore-11.6.0.eb
+++ b/c/CUDAcore/CUDAcore-11.6.0.eb
@ -1,5 +1,5 @@
 # IT4Innovations
-# LK 2021
+# LK 2022

 easyblock = 'EB_CUDA'

--- a/d/DualSPHysics/DualSPHysics-5.0.175-GCC-11.2.0-CUDA-11.6.0.eb
+++ b/d/DualSPHysics/DualSPHysics-5.0.175-GCC-11.2.0-CUDA-11.6.0.eb
@ -0,0 +1,56 @@
+# IT4Innovations
+# LK 22
+easyblock = 'CMakeMake'
+
+name = 'DualSPHysics'
+version = '5.0.175'
+versionsuffix = '-CUDA-%(cudaver)s'
+
+homepage = 'https://dual.sphysics.org/'
+
+description = """DualSPHysics is based on the Smoothed Particle Hydrodynamics model named SPHysics.
+
+ The code is developed to study free-surface flow phenomena where Eulerian methods
+ can be difficult to apply, such as waves or impact of dam-breaks on off-shore
+ structures. DualSPHysics is a set of C++, CUDA and Java codes designed to deal
+ with real-life engineering problems."""
+
+toolchain = {'name': 'GCC', 'version': '11.2.0'}
+
+source_urls = ['https://github.com/DualSPHysics/DualSPHysics/archive/refs/tags/']
+sources = ['v%(version)s.tar.gz']
+patches = ['%(name)s-%(version)s.patch']
+checksums = [
+    'd65bb7b8b4a21582091a534142348e46cff0a288a97ef86643bc2dde15637575',  # v5.0.175.tar.gz
+    'b2fad86d99e31fe2e1b5c65bab60a4f14362401b6de00a395b3a1bd13f608366',  # DualSPHysics-5.0.175.patch
+]
+
+srcdir = 'src/source'
+
+builddependencies = [
+    ('CUDAcore', '11.6.0', '', True),
+    ('CMake', '3.21.1'),
+]
+
+separate_build_dir = True
+
+buildopts = " && chmod +x %(builddir)s/%(name)s-%(version)s/bin/linux/*_linux64"
+
+install_cmd = "mkdir -p %(installdir)s/bin && "
+install_cmd += "cp -r %(builddir)s/%(name)s-%(version)s/bin/linux/* %(installdir)s/bin && "
+install_cmd += "cp -r %(builddir)s/%(name)s-%(version)s/src/lib/linux_gcc %(installdir)s/lib"
+
+local_bins = ['GenCase', 'PartVTK', 'IsoSurface', 'MeasureTool', 'GenCase_MkWord',
+              'DualSPHysics4.0_LiquidGas', 'DualSPHysics4.0_LiquidGasCPU', 'DualSPHysics5.0',
+              'DualSPHysics5.0CPU', 'DualSPHysics5.0_NNewtonian', 'DualSPHysics5.0_NNewtonianCPU']
+
+
+sanity_check_paths = {
+    'files': ['bin/%s_linux64' % x for x in local_bins],
+    'dirs': ["lib"],
+}
+
+sanity_check_commands = ['%s_linux64 -h' % x for x in local_bins]
+
+
+moduleclass = 'cae'
--- a/d/DualSPHysics/DualSPHysics-5.0.175-GCC-11.2.0.eb
+++ b/d/DualSPHysics/DualSPHysics-5.0.175-GCC-11.2.0.eb
@ -0,0 +1,52 @@
+##
+# Authors:   Eduardo Miguel Firvida Donestevez <efirvida@gmail.com>
+#            Robert Mijakovic                  <robert.mijakovic@lxp.lu>
+##
+easyblock = 'CMakeMake'
+
+name = 'DualSPHysics'
+version = '5.0.175'
+
+homepage = 'https://dual.sphysics.org/'
+
+description = """DualSPHysics is based on the Smoothed Particle Hydrodynamics model named SPHysics.
+
+ The code is developed to study free-surface flow phenomena where Eulerian methods
+ can be difficult to apply, such as waves or impact of dam-breaks on off-shore
+ structures. DualSPHysics is a set of C++, CUDA and Java codes designed to deal
+ with real-life engineering problems."""
+
+toolchain = {'name': 'GCC', 'version': '11.2.0'}
+
+source_urls = ['https://github.com/DualSPHysics/DualSPHysics/archive/refs/tags/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['d65bb7b8b4a21582091a534142348e46cff0a288a97ef86643bc2dde15637575']
+
+srcdir = 'src/source'
+
+builddependencies = [
+    ('CMake', '3.21.1'),
+]
+
+separate_build_dir = True
+
+buildopts = " && chmod +x %(builddir)s/%(name)s-%(version)s/bin/linux/*_linux64"
+
+install_cmd = "mkdir -p %(installdir)s/bin && "
+install_cmd += "cp -r %(builddir)s/%(name)s-%(version)s/bin/linux/* %(installdir)s/bin && "
+install_cmd += "cp -r %(builddir)s/%(name)s-%(version)s/src/lib/linux_gcc %(installdir)s/lib"
+
+local_bins = ['GenCase', 'PartVTK', 'IsoSurface', 'MeasureTool', 'GenCase_MkWord',
+              'DualSPHysics4.0_LiquidGas', 'DualSPHysics4.0_LiquidGasCPU', 'DualSPHysics5.0',
+              'DualSPHysics5.0CPU', 'DualSPHysics5.0_NNewtonian', 'DualSPHysics5.0_NNewtonianCPU']
+
+
+sanity_check_paths = {
+    'files': ['bin/%s_linux64' % x for x in local_bins],
+    'dirs': ["lib"],
+}
+
+sanity_check_commands = ['%s_linux64 -h' % x for x in local_bins]
+
+
+moduleclass = 'cae'
--- a/d/DualSPHysics/DualSPHysics-5.0.175.patch
+++ b/d/DualSPHysics/DualSPHysics-5.0.175.patch
@ -0,0 +1,27 @@
+Author: Robert Mijakovic <robert.mijakovic@lxp.lu>
+Adds newly supported code generation for CUDA 11.
+diff -Naur DualSPHysics-5.0.175/src/source/CMakeLists.txt DualSPHysics-5.0.175/src/source/CMakeLists.txt
+--- DualSPHysics-5.0.175/src/source/CMakeLists.txt	2021-02-25 18:46:13.000000000 +0100
+++ DualSPHysics-5.0.175/src/source/CMakeLists.txt	2021-10-13 18:46:17.000000000 +0200
+@@ -52,9 +52,12 @@
+   elseif(CUDA_VERSION VERSION_GREATER "7.4" AND CUDA_VERSION VERSION_LESS "9.1")
+     message("Using cuda version >=7.5 and <9.1")
+     list(APPEND CUDA_NVCC_FLAGS "-use_fast_math -O3  -gencode=arch=compute_20,code=\"sm_20,compute_20\" -gencode=arch=compute_30,code=\"sm_30,compute_30\" -gencode=arch=compute_35,code=\"sm_35,compute_35\" -gencode=arch=compute_37,code=\"sm_37,compute_37\" -gencode=arch=compute_50,code=\"sm_50,compute_50\" -gencode=arch=compute_52,code=\"sm_52,compute_52\"")
+-  else()
+-    message("Using cuda version >=9.1")
+  elseif(CUDA_VERSION VERSION_GREATER "9.1" AND CUDA_VERSION VERSION_LESS "11.1")
+    message("Using cuda version >=9.1 and <11.1")
+     list(APPEND CUDA_NVCC_FLAGS "-use_fast_math -O3  -gencode=arch=compute_30,code=\"sm_30,compute_30\" -gencode=arch=compute_35,code=\"sm_35,compute_35\" -gencode=arch=compute_37,code=\"sm_37,compute_37\" -gencode=arch=compute_50,code=\"sm_50,compute_50\" -gencode=arch=compute_52,code=\"sm_52,compute_52\" -gencode=arch=compute_61,code=\"sm_61,compute_61\" -gencode=arch=compute_70,code=\"sm_70,compute_70\"")
+  else()
+    message("Using cuda version >=11.1")
+    list(APPEND CUDA_NVCC_FLAGS "-use_fast_math -O3  -gencode=arch=compute_35,code=\"sm_35,compute_35\" -gencode=arch=compute_37,code=\"sm_37,compute_37\" -gencode=arch=compute_50,code=\"sm_50,compute_50\" -gencode=arch=compute_52,code=\"sm_52,compute_52\" -gencode=arch=compute_61,code=\"sm_61,compute_61\" -gencode=arch=compute_70,code=\"sm_70,compute_70\" -gencode=arch=compute_80,code=\"sm_80,compute_80\"")
+   endif()
+ else()
+   message("CUDA Libraries were not found.")
+@@ -201,4 +204,4 @@
+       string(REGEX REPLACE "/MD" "/MT" ${CPP_FLAGS} "${${CPP_FLAGS}}")
+     endif(${CPP_FLAGS} MATCHES "/MD")
+   endforeach(CPP_FLAGS)
+-endif()
+\ No newline at end of file
+endif()
--- a/h/hwloc/hwloc-1.11.7-GCC-10.2.0.eb
+++ b/h/hwloc/hwloc-1.11.7-GCC-10.2.0.eb
@ -0,0 +1,29 @@
+# IT4Innovations
+# LK 2022
+
+easyblock = 'ConfigureMake'
+
+name = 'hwloc'
+version = '1.11.7'
+
+homepage = 'http://www.open-mpi.org/projects/hwloc/'
+description = """The Portable Hardware Locality (hwloc) software package provides a portable abstraction
+(across OS, versions, architectures, ...) of the hierarchical topology of modern architectures, including
+NUMA memory nodes, sockets, shared caches, cores and simultaneous multithreading. It also gathers various
+system attributes such as cache and memory information as well as the locality of I/O devices such as
+network interfaces, InfiniBand HCAs or GPUs. It primarily aims at helping applications with gathering
+information about modern local_computing hardware so as to exploit it accordingly and efficiently."""
+
+toolchain = {'name': 'GCC', 'version': '10.2.0'}
+
+source_urls = [
+    'http://www.open-mpi.org/software/hwloc/v%(version_major_minor)s/downloads/']
+sources = [SOURCE_TAR_GZ]
+
+dependencies = [
+   ('numactl', '2.0.13'),
+]
+
+configopts = "--enable-libnuma=$EBROOTNUMACTL"
+
+moduleclass = 'system'
--- a/o/ORCA/ORCA-4.2.0-OpenMPI-3.1.4.eb
+++ b/o/ORCA/ORCA-4.2.0-OpenMPI-3.1.4.eb
@ -19,7 +19,7 @@ toolchain = SYSTEM
 sources = ['orca_4_2_0_linux_x86-64_openmpi314.tar.xz']
 checksums = ['7f4892140266948bff373b57314b946f']

-dependencies = [('OpenMPI', '3.1.4', '-GCC-6.3.0-2.27')]
+dependencies = [('OpenMPI', '3.1.4', '-GCC-10.2.0')]

 sanity_check_paths = {
    'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cpscf',
--- a/o/ORCA/ORCA-4.2.1-OpenMPI-3.1.4.eb
+++ b/o/ORCA/ORCA-4.2.1-OpenMPI-3.1.4.eb
@ -20,7 +20,7 @@ toolchain = SYSTEM
 sources = ['orca_4_2_1_linux_x86-64_openmpi314.tar.xz']
 checksums = ['470c7362293ebc2fb14bfce5b6652ff8']

-dependencies = [('OpenMPI', '3.1.4', '-GCC-6.3.0-2.27')]
+dependencies = [('OpenMPI', '3.1.4', '-GCC-10.2.0')]

 sanity_check_paths = {
    'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cpscf',
--- a/o/OpenMPI/OpenMPI-3.1.4-GCC-10.2.0.eb
+++ b/o/OpenMPI/OpenMPI-3.1.4-GCC-10.2.0.eb
@ -0,0 +1,52 @@
+# IT4Innovations
+# LK 2022
+
+easyblock = 'ConfigureMake'
+
+name = 'OpenMPI'
+version = '3.1.4'
+
+homepage = 'http://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-2 implementation."""
+
+toolchain = {'name': 'GCC', 'version': '10.2.0'}
+
+source_urls = [
+    'http://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_GZ]
+
+dependencies = [
+    ('hwloc', '1.11.7'),
+    ('zlib', '1.2.11'),
+    ('libxml2', '2.9.10'),
+    ('UCX', '1.9.0'),
+]
+
+configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs '
+configopts += '--enable-mpirun-prefix-by-default '
+configopts += '--with-hwloc=$EBROOTHWLOC '  # hwloc support
+configopts += '--with-tm=/opt/pbs '  # Enable PBS
+configopts += '--enable-mpi-cxx '  # Enable building the C++ MPI bindings
+configopts += '--with-ucx=$EBROOTUCX '
+configopts += '--disable-builtin-atomics ' # RT35770
+
+osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')]
+
+libs = ["mpi_mpifh", "mpi", "ompitrace", "open-pal", "open-rte"]
+sanity_check_paths = {
+    'files': [
+        "bin/%s" %
+        binfile for binfile in [
+            "ompi_info", "opal_wrapper", "orterun"]] + [
+                "lib/lib%s.%s" %
+                (libfile, SHLIB_EXT) for libfile in libs] + [
+                    "include/%s.h" %
+                    x for x in [
+                        "mpi-ext", "mpif-config", "mpif", "mpi", "mpi_portable_platform"]], 'dirs': [], }
+
+modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx5_0',
+                'OMPI_MCA_btl_tcp_if_include': '10.33.4.0/24',
+                'OMPI_MCA_orte_base_help_aggregate': '0',
+                }
+
+moduleclass = 'mpi'
--- a/q/QEMU/QEMU-6.2.0-VDE2.eb
+++ b/q/QEMU/QEMU-6.2.0-VDE2.eb
@ -0,0 +1,34 @@
+# IT4Innovations
+# LK 2022
+
+easyblock = 'ConfigureMake'
+
+name = "QEMU"
+version = "6.2.0"
+versionsuffix = "-VDE2"
+
+homepage = 'http://wiki.qemu.org/Main_Page'
+description = """QEMU is a generic and open source machine emulator and
+virtualizer."""
+
+configopts = "--target-list=x86_64-softmmu,x86_64-linux-user,i386-softmmu,i386-linux-user"
+
+toolchain = SYSTEM
+
+sources = [SOURCELOWER_TAR_BZ2]
+source_urls = ['http://wiki.qemu-project.org/download/']
+
+patches = ['qemu-slirp-smb-2.9.0.patch']
+
+dependencies = [
+    ('VDE2', '2.3.2'),
+    ('Python', '3.8.6', '', ('GCCcore', '10.2.0')),
+    ('pixman', '0.40.0', '', ('GCCcore', '10.2.0')),
+]
+
+sanity_check_paths = {
+    'files': ['bin/qemu-x86_64'],
+    'dirs': ['bin', 'share'],
+}
+
+moduleclass = 'tools'
--- a/s/sqsgenerator/sqsgenerator-0.0.5-GCC-10.2.0-Python-3.8.6.eb
+++ b/s/sqsgenerator/sqsgenerator-0.0.5-GCC-10.2.0-Python-3.8.6.eb
@ -0,0 +1,53 @@
+# IT4Innovations
+# LK 2022
+
+easyblock = 'PythonPackage'
+
+name = 'sqsgenerator'
+version = '0.0.5'
+versionsuffix = '-Python-3.8.6'
+
+homepage = 'https://github.com/dnoeger/sqsgenerator'
+description = """This package is a Special Quasirandom Structure generator written in Python3/Cython.
+Please note that the programm currently only works with Python 3."""
+
+toolchain = {'name': 'GCC', 'version': '10.2.0'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://github.com/dgehringer/sqsgenerator/archive/refs/tags/']
+sources = ['v%(version)s.tar.gz']
+
+#patches = ['sqsgenerator-20180823-Py-3.6.patch']
+
+builddependencies = [
+    ('CMake', '3.18.4'),
+]
+
+dependencies = [
+    ('Python', '3.8.6'),
+    ('GMP', '6.2.0'),
+    ('Boost', '1.77.0', '-Python-3.8.6'),
+]
+
+sanity_check_paths = {
+    'files': [
+        'bin/chardetect',
+        'bin/cygdb',
+        'bin/cython',
+        'bin/cythonize',
+        'bin/f2py',
+        'bin/feff_input_generation',
+        'bin/feff_plot_cross_section',
+        'bin/feff_plot_dos',
+        'bin/gaussian_analyzer',
+        'bin/get_environment',
+        'bin/isympy',
+        'bin/pmg',
+        'bin/pydii',
+        'bin/sqsgenerator',
+        'bin/tabulate'],
+    'dirs': [
+        'bin',
+        'lib']}
+
+moduleclass = 'lang'
--- a/s/sqsgenerator/sqsgenerator-0.1-GCC-10.2.0-Python-3.8.6.eb
+++ b/s/sqsgenerator/sqsgenerator-0.1-GCC-10.2.0-Python-3.8.6.eb
@ -0,0 +1,53 @@
+# IT4Innovations
+# LK 2022
+
+easyblock = 'PythonPackage'
+
+name = 'sqsgenerator'
+version = '0.1'
+versionsuffix = '-Python-3.8.6'
+
+homepage = 'https://github.com/dnoeger/sqsgenerator'
+description = """This package is a Special Quasirandom Structure generator written in Python3/Cython.
+Please note that the programm currently only works with Python 3."""
+
+toolchain = {'name': 'GCC', 'version': '10.2.0'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://github.com/dgehringer/sqsgenerator/archive/refs/tags/']
+sources = ['v%(version)s.tar.gz']
+
+#patches = ['sqsgenerator-20180823-Py-3.6.patch']
+
+builddependencies = [
+    ('CMake', '3.18.4'),
+]
+
+dependencies = [
+    ('Python', '3.8.6'),
+    ('GMP', '6.2.0'),
+    ('Boost', '1.77.0', '-Python-3.8.6'),
+]
+
+sanity_check_paths = {
+    'files': [
+        'bin/chardetect',
+        'bin/cygdb',
+        'bin/cython',
+        'bin/cythonize',
+        'bin/f2py',
+        'bin/feff_input_generation',
+        'bin/feff_plot_cross_section',
+        'bin/feff_plot_dos',
+        'bin/gaussian_analyzer',
+        'bin/get_environment',
+        'bin/isympy',
+        'bin/pmg',
+        'bin/pydii',
+        'bin/sqsgenerator',
+        'bin/tabulate'],
+    'dirs': [
+        'bin',
+        'lib']}
+
+moduleclass = 'lang'