diff --git a/a/ANSYS/ANSYS-2022R1-intel-2020b-alamerini.eb b/a/ANSYS/ANSYS-2022R1-intel-2020b-alamerini.eb
new file mode 100644
index 00000000..075d3385
--- /dev/null
+++ b/a/ANSYS/ANSYS-2022R1-intel-2020b-alamerini.eb
@@ -0,0 +1,29 @@
+# IT4Innovations
+# LK 2023
+
+name = 'ANSYS'
+version = '2022R1'
+versionsuffix = '-alamerini'
+
+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': '2020b'}
+
+# 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-2022.1.tar.gz']
+checksums = ['94d4700c66189a774f9b06b0e7a89e64']
+
+dependencies = [
+ ('libGLU', '9.0.1'),
+# ('libnsl', '1.3.0'), # moc nove pro CentOS 7!!!
+]
+
+import os
+license_server = os.getenv('EB_ANSYS_LICENSE_SERVER', '150.217.19.173')
+license_server_port = os.getenv('EB_ANSYS_LICENSE_SERVER_PORT', '2325:1055')
+
+moduleclass = 'tools'
diff --git a/a/AOCC/AOCC-4.1.0-GCCcore-12.2.0.eb b/a/AOCC/AOCC-4.1.0-GCCcore-12.2.0.eb
new file mode 100644
index 00000000..a69c0be7
--- /dev/null
+++ b/a/AOCC/AOCC-4.1.0-GCCcore-12.2.0.eb
@@ -0,0 +1,27 @@
+# IT4Innovations
+# LK 2023
+
+name = 'AOCC'
+version = '4.1.0'
+
+homepage = 'https://developer.amd.com/amd-aocc/'
+description = "AMD Optimized C/C++ & Fortran compilers (AOCC) based on LLVM 12.0"
+
+# Clang also depends on libstdc++ during runtime, but this dependency is
+# already specified as the toolchain.
+toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
+
+source_urls = ['https://download.amd.com/developer/eula/aocc/aocc-4-1/']
+sources = ['aocc-compiler-%(version)s.tar']
+checksums = ['5b04bfdb751c68dfb9470b34235d76efa80a6b662a123c3375b255982cb52acd']
+
+clangversion = '16'
+
+dependencies = [
+ ('binutils', '2.39'),
+ ('ncurses', '6.3'),
+ ('zlib', '1.2.12'),
+ ('libxml2', '2.10.3'),
+]
+
+moduleclass = 'compiler'
diff --git a/a/AOCL/AOCL-4.1.0-CCcore-12.2.0.eb b/a/AOCL/AOCL-4.1.0-CCcore-12.2.0.eb
new file mode 100644
index 00000000..55bcd6ef
--- /dev/null
+++ b/a/AOCL/AOCL-4.1.0-CCcore-12.2.0.eb
@@ -0,0 +1,27 @@
+# IT4Innovations
+# LK 2023
+# --include-easyblocks=/apps/all/AOCL/3.0-6-GCCcore-10.2.0/easybuild/reprod/easyblocks/aocl.py
+
+name = 'AOCL'
+version = '4.1.0'
+
+homepage = 'https://developer.amd.com/amd-aocc/'
+description = """AMD provides a free set of thoroughly optimized and threaded math routines for HPC,
+ scientific, engineering and related compute-intensive applications. ACML is ideal for weather modeling,
+ computational fluid dynamics, financial analysis, oil and gas applications and more. """
+
+toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
+
+source_urls = ['https://download.amd.com/developer/eula/aocl/aocl-4-1/']
+sources = ['aocl-linux-aocc-%(version)s.tar.gz']
+checksums = ['25c3d86970a355205de0d139a23e251f070dd76242114b98390fe8f90503e810']
+
+dependencies = [
+ ('binutils', '2.39'),
+ ('ncurses', '6.3'),
+ ('zlib', '1.2.12'),
+ ('libxml2', '2.10.3'),
+ ('AOCC', '4.1.0'),
+]
+
+moduleclass = 'numlib'
diff --git a/a/Amber/Amber-22.4-foss-2022a-AmberTools-23-CUDA-11.7.0.eb b/a/Amber/Amber-22.4-foss-2022a-AmberTools-23-CUDA-11.7.0.eb
new file mode 100644
index 00000000..a083a3e7
--- /dev/null
+++ b/a/Amber/Amber-22.4-foss-2022a-AmberTools-23-CUDA-11.7.0.eb
@@ -0,0 +1,102 @@
+# IT4Innovations
+# LK 2023
+
+name = 'Amber'
+local_amber_ver = 22
+local_ambertools_ver = 23
+# Patch levels from https://ambermd.org/AmberPatches.php and https://ambermd.org/ATPatches.php
+patchlevels = (3, 0) # (AmberTools, Amber)
+version = '%s.%s' % (local_amber_ver, patchlevels[1])
+versionsuffix = '-AmberTools-%s.%s-CUDA-%%(cudaver)s' % (local_ambertools_ver, patchlevels[0])
+
+homepage = 'https://ambermd.org/amber.html'
+description = """Amber (originally Assisted Model Building with Energy Refinement) is software for performing
+ molecular dynamics and structure prediction."""
+
+toolchain = {'name': 'foss', 'version': '2022a'}
+toolchainopts = {'usempi': True, 'openmp': True}
+
+sources = [
+ '%%(name)s%s.tar.bz2' % local_amber_ver,
+ {'filename': 'AmberTools%s.tar.bz2' % local_ambertools_ver, 'alt_location': 'AmberTools'},
+]
+patches = [
+ {'name': 'AmberTools-20_cmake-locate-netcdf.patch', 'alt_location': 'AmberTools'},
+ {'name': 'AmberTools-20_fix_missing_MPI_LIBRARY_error.patch', 'alt_location': 'AmberTools'},
+ {'name': 'AmberTools-20_fix_xblas_missing_make_dependency.patch', 'alt_location': 'AmberTools'},
+ {'name': 'AmberTools-21_CMake-FlexiBLAS.patch', 'alt_location': 'AmberTools'},
+# {'name': 'AmberTools-21_fix_DGESVD_workspace_query.patch', 'alt_location': 'AmberTools'},
+ {'name': 'AmberTools-21_fix_incorrect_dvout_call.patch', 'alt_location': 'AmberTools'},
+# {'name': 'AmberTools-21_fix_incorrect_mexit_calls.patch', 'alt_location': 'AmberTools'},
+ {'name': 'AmberTools-21_fix_more_blas_argument_problems.patch', 'alt_location': 'AmberTools'},
+# {'name': 'AmberTools-21_fix_multiple_definition.patch', 'alt_location': 'AmberTools'},
+ {'name': 'AmberTools-21_fix_potential_use_before_init.patch', 'alt_location': 'AmberTools'},
+ {'name': 'AmberTools-21_fix_rism_argument_mismatch.patch', 'alt_location': 'AmberTools'},
+ {'name': 'AmberTools-21_fix_xray_fftpack_arg_mismatch.patch', 'alt_location': 'AmberTools'},
+ {'name': 'AmberTools-22_fix_test_missing_cuda_dir.patch', 'alt_location': 'AmberTools'},
+# {'name': 'AmberTools-22_fix_missing_error_check_on_test_run.patch', 'alt_location': 'AmberTools'},
+ 'Amber-22_reduce_precision_of_kmmd_test.patch',
+ 'Amber-22_remove_undeclared_redundant_variable.patch',
+]
+checksums = [
+ '3c887ccbad690fc76ff0b120a3448eae023c08e76582aac07900d4a9708ebd16', # Amber22.tar.bz2
+ 'debb52e6ef2e1b4eaa917a8b4d4934bd2388659c660501a81ea044903bf9ee9d', # AmberTools23.tar.bz2
+ '473e07c53b6f641d96d333974a6af2e03413fecef79f879d3fdecf7fecaab4d0', # AmberTools-20_cmake-locate-netcdf.patch
+ # AmberTools-20_fix_missing_MPI_LIBRARY_error.patch
+ '0b89a0624167bc23876bcdefcb1055f591e38e3bd559a71d5749e342bd311acc',
+ # AmberTools-20_fix_xblas_missing_make_dependency.patch
+ 'ff25e91fdc72347a778c3837b581e174d6a8c71efa5b46e11391b18bca84fd65',
+ '9543812c24c4b7842f64f1f8abaf2c92b5c4c0fadcdbd9811e76b81a778f0d36', # AmberTools-21_CMake-FlexiBLAS.patch
+ # AmberTools-21_fix_DGESVD_workspace_query.patch
+# '560c73e9d8bd159c609098c63a0256cdee78f49e524d06ea94d16d3146f69bcd',
+ '1054d4007f5c79126a41582e1e80514267cf406416ed6c471574cd708b16319b', # AmberTools-21_fix_incorrect_dvout_call.patch
+ # 'd1de8c596119dcedbb809515816f0c98762306c469e9caf2c0b878d9b0a1095f', # AmberTools-21_fix_incorrect_mexit_calls.patch
+ # AmberTools-21_fix_more_blas_argument_problems.patch
+ 'c6279b57752239184b942d37f760749494ae0eff95236f3368c76ac0d2726a7c',
+ # 'ce30eeaba9feea53aa115e4b0dcc5be943b8a55abe322480c807ca7ea963d83b', # AmberTools-21_fix_multiple_definition.patch
+ # AmberTools-21_fix_potential_use_before_init.patch
+ '377e645b5bd2c91ebb4d0b6fbca0407a94289e5ddc5b1e7ed0cb0b0724ad2139',
+ # AmberTools-21_fix_rism_argument_mismatch.patch
+ '14255e5739cec39303df570f06820c7532f7395e1b73b1e4104377984e2c9fc1',
+ # AmberTools-21_fix_xray_fftpack_arg_mismatch.patch
+ '99c954e693659efc2a1d121f91510f56408006f0751d91595f45a34b03364e2f',
+ 'fb1ab74314d7816169bb9f3f527b78085654aae2825c52cebf50a5760401b737', # AmberTools-22_fix_test_missing_cuda_dir.patch
+ # AmberTools-22_fix_missing_error_check_on_test_run.patch
+ # 'a86eee60bd65c16a849469e303cb99dfc207cbadd2ae9e70b9ff580ced785475',
+ 'b5855866c63c2ee860a5e6ad6f618ac4dab7072f5caae95769d4b2457d616a8e', # Amber-22_reduce_precision_of_kmmd_test.patch
+ # Amber-22_remove_undeclared_redundant_variable.patch
+ 'b94900c2178dd6dbf2824b17074980a3e5e6e71b38c0b2b30e1f147e4e1ac8cb',
+]
+
+builddependencies = [
+ ('CMake', '3.23.1'),
+ ('Bison', '3.8.2'),
+ ('flex', '2.6.4'),
+ ('make', '4.3'),
+]
+
+dependencies = [
+ ('zlib', '1.2.12'),
+ ('bzip2', '1.0.8'),
+ ('Python', '3.10.4'),
+ ('SciPy-bundle', '2022.05'), # mpi4py required for MMPBSA
+ ('Perl', '5.34.1'),
+ ('Boost', '1.79.0'),
+ ('libreadline', '8.1.2'),
+ ('matplotlib', '3.5.2'),
+ ('netCDF', '4.9.0'),
+ ('netCDF-Fortran', '4.6.0'),
+ ('PnetCDF', '1.12.3'),
+ ('Tkinter', '3.10.4'),
+ ('X11', '20220504'),
+ ('CUDA', '11.7.0', '', SYSTEM),
+ ('NCCL', '2.12.12', '-CUDA-%(cudaver)s'),
+ ('UCX-CUDA', '1.12.1', '-CUDA-%(cudaver)s'),
+]
+
+# Some CUDA tests differs from expected results
+runtest = False
+
+static = False
+
+moduleclass = 'chem'
diff --git a/c/Clang/Clang-17.0.2-GCCcore-12.2.0-CUDA-12.2.0.eb b/c/Clang/Clang-17.0.2-GCCcore-12.2.0-CUDA-12.2.0.eb
new file mode 100644
index 00000000..1b8682c9
--- /dev/null
+++ b/c/Clang/Clang-17.0.2-GCCcore-12.2.0-CUDA-12.2.0.eb
@@ -0,0 +1,54 @@
+# IT4Innovations
+# LK 2023
+
+name = 'Clang'
+version = '17.0.2'
+versionsuffix = '-CUDA-12.2.0'
+
+homepage = 'https://clang.llvm.org/'
+description = """C, C++, Objective-C compiler, based on LLVM. Does not
+ include C++ standard library -- use libstdc++ from GCC."""
+
+# Clang also depends on libstdc++ during runtime, but this dependency is
+# already specified as the toolchain.
+toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
+
+source_urls = ["https://github.com/llvm/llvm-project/releases/download/llvmorg-%(version)s"]
+sources = [
+ 'llvm-project-%(version)s.src.tar.xz',
+]
+checksums = [
+ {'llvm-project-17.0.2.src.tar.xz': '351562b14d42fcefcbf00cc1f327680a1062bbbf67a1e1ca6acb64c473b06394'},
+]
+
+builddependencies = [
+ ('CMake', '3.24.3'),
+ ('Perl', '5.36.0'),
+ # Including Python bindings would require this as a runtime dep
+ ('Python', '3.10.8'),
+]
+dependencies = [
+ # since Clang is a compiler, binutils is a runtime dependency too
+ ('binutils', '2.39'),
+ ('hwloc', '2.8.0'),
+ ('libxml2', '2.10.3'),
+ ('ncurses', '6.3'),
+ ('GMP', '6.2.1'),
+ ('Z3', '4.12.2'),
+ ('CUDA', '12.2.0', '', True),
+]
+
+# enabling RTTI makes the flang compiler need to link to libc++ so instead of
+# flang-new -flang-experimental-exec -fopenmp hello_openmp.f90
+# you would need
+# flang-new -flang-experimental-exec -fopenmp hello_openmp.f90 -l c++
+enable_rtti = False
+
+assertions = True
+python_bindings = False
+skip_all_tests = True
+
+llvm_runtimes = ['libunwind', 'libcxx', 'libcxxabi']
+llvm_projects = ['polly', 'lld', 'lldb', 'clang-tools-extra', 'flang']
+
+moduleclass = 'compiler'
diff --git a/c/Clang/Clang-17.0.2-GCCcore-12.2.0.eb b/c/Clang/Clang-17.0.2-GCCcore-12.2.0.eb
new file mode 100644
index 00000000..da9b4c1f
--- /dev/null
+++ b/c/Clang/Clang-17.0.2-GCCcore-12.2.0.eb
@@ -0,0 +1,52 @@
+# IT4Innovations
+# LK 2023
+
+name = 'Clang'
+version = '17.0.2'
+
+homepage = 'https://clang.llvm.org/'
+description = """C, C++, Objective-C compiler, based on LLVM. Does not
+ include C++ standard library -- use libstdc++ from GCC."""
+
+# Clang also depends on libstdc++ during runtime, but this dependency is
+# already specified as the toolchain.
+toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
+
+source_urls = ["https://github.com/llvm/llvm-project/releases/download/llvmorg-%(version)s"]
+sources = [
+ 'llvm-project-%(version)s.src.tar.xz',
+]
+checksums = [
+ {'llvm-project-17.0.2.src.tar.xz': '351562b14d42fcefcbf00cc1f327680a1062bbbf67a1e1ca6acb64c473b06394'},
+]
+
+builddependencies = [
+ ('CMake', '3.24.3'),
+ ('Perl', '5.36.0'),
+ # Including Python bindings would require this as a runtime dep
+ ('Python', '3.10.8'),
+]
+dependencies = [
+ # since Clang is a compiler, binutils is a runtime dependency too
+ ('binutils', '2.39'),
+ ('hwloc', '2.8.0'),
+ ('libxml2', '2.10.3'),
+ ('ncurses', '6.3'),
+ ('GMP', '6.2.1'),
+ ('Z3', '4.12.2'),
+]
+
+# enabling RTTI makes the flang compiler need to link to libc++ so instead of
+# flang-new -flang-experimental-exec -fopenmp hello_openmp.f90
+# you would need
+# flang-new -flang-experimental-exec -fopenmp hello_openmp.f90 -l c++
+enable_rtti = False
+
+assertions = True
+python_bindings = False
+skip_all_tests = True
+
+llvm_runtimes = ['libunwind', 'libcxx', 'libcxxabi']
+llvm_projects = ['polly', 'lld', 'lldb', 'clang-tools-extra', 'flang']
+
+moduleclass = 'compiler'
diff --git a/g/GROMACS/GROMACS-2023-foss-2022a-CUDA-12.0.0-PLUMED-2.9.0.eb b/g/GROMACS/GROMACS-2023-foss-2022a-CUDA-12.0.0-PLUMED-2.9.0.eb
new file mode 100644
index 00000000..6323ae02
--- /dev/null
+++ b/g/GROMACS/GROMACS-2023-foss-2022a-CUDA-12.0.0-PLUMED-2.9.0.eb
@@ -0,0 +1,77 @@
+# IT4Innovations
+# LK 2023
+
+name = 'GROMACS'
+version = '2023'
+local_plum_ver = '2.9.0'
+versionsuffix = '-CUDA-12.2.0-PLUMED-2.9.0'
+
+homepage = 'https://www.gromacs.org'
+description = """
+GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the
+Newtonian equations of motion for systems with hundreds to millions of
+particles.
+
+This is a GPU enabled build, containing both MPI and threadMPI binaries.
+
+It also contains the gmxapi extension for the single precision MPI build.
+"""
+
+toolchain = {'name': 'foss', 'version': '2022a'}
+toolchainopts = {'openmp': True, 'usempi': True}
+
+source_urls = [
+ 'https://ftp.gromacs.org/pub/gromacs/',
+ 'ftp://ftp.gromacs.org/pub/gromacs/',
+]
+sources = [SOURCELOWER_TAR_GZ]
+patches = [
+ 'GROMACS-2023.1_set_omp_num_threads_env_for_ntomp_tests.patch',
+ 'GROMACS-2023.1_fix_tests_for_gmx_thread_mpi.patch',
+]
+checksums = [
+ {'gromacs-2023.tar.gz': 'ac92c6da72fbbcca414fd8a8d979e56ecf17c4c1cdabed2da5cfb4e7277b7ba8'},
+ {'GROMACS-2023.1_set_omp_num_threads_env_for_ntomp_tests.patch': '7f41bda16c9c2837624265dda4be252f655d1288ddc4486b1a2422af30d5d199'},
+ {'GROMACS-2023.1_fix_tests_for_gmx_thread_mpi.patch': '6df844bb3bbc51180446a3595c61a4ef195e5f975533a04cef76841aa763aec1'},
+]
+
+builddependencies = [
+ ('CMake', '3.24.3'),
+ ('scikit-build', '0.15.0'),
+]
+
+dependencies = [
+ ('CUDA', '12.0.0', '', SYSTEM),
+ ('UCX-CUDA', '1.12.1', '-CUDA-%(cudaver)s'),
+ ('Python', '3.10.4'),
+ ('SciPy-bundle', '2022.05'),
+ ('networkx', '2.8.4'),
+ ('PLUMED', local_plum_ver),
+]
+
+configopts = ' -DGMX_MPI=ON'
+
+exts_defaultclass = 'PythonPackage'
+
+exts_default_options = {
+ 'source_urls': [PYPI_SOURCE],
+ 'use_pip': True,
+ 'download_dep_fail': True,
+ 'sanity_pip_check': True,
+}
+
+exts_list = [
+ ('gmxapi', '0.4.2', {
+ 'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' +
+ '-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ',
+ 'source_tmpl': 'gromacs-2023.3.tar.gz',
+ 'start_dir': 'python_packaging/gmxapi',
+ 'checksums': ['4ec8f8d0c7af76b13f8fd16db8e2c120e749de439ae9554d9f653f812d78d1cb'],
+ }),
+]
+
+modextrapaths = {
+ 'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages',
+}
+
+moduleclass = 'bio'
diff --git a/g/GROMACS/GROMACS-2023.3-foss-2022a-CUDA-12.0.0-v2.eb b/g/GROMACS/GROMACS-2023.3-foss-2022a-CUDA-12.0.0-v2.eb
new file mode 100644
index 00000000..2eb5d9fc
--- /dev/null
+++ b/g/GROMACS/GROMACS-2023.3-foss-2022a-CUDA-12.0.0-v2.eb
@@ -0,0 +1,75 @@
+# IT4Innovations
+# LK 2023
+
+name = 'GROMACS'
+version = '2023.3'
+versionsuffix = '-CUDA-%(cudaver)s-v2'
+
+homepage = 'https://www.gromacs.org'
+description = """
+GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the
+Newtonian equations of motion for systems with hundreds to millions of
+particles.
+
+This is a GPU enabled build, containing both MPI and threadMPI binaries.
+
+It also contains the gmxapi extension for the single precision MPI build.
+"""
+
+toolchain = {'name': 'foss', 'version': '2022a'}
+toolchainopts = {'openmp': True, 'usempi': True}
+
+source_urls = [
+ 'https://ftp.gromacs.org/pub/gromacs/',
+ 'ftp://ftp.gromacs.org/pub/gromacs/',
+]
+sources = [SOURCELOWER_TAR_GZ]
+patches = [
+ 'GROMACS-2023.1_set_omp_num_threads_env_for_ntomp_tests.patch',
+ 'GROMACS-2023.1_fix_tests_for_gmx_thread_mpi.patch',
+]
+checksums = [
+ {'gromacs-2023.3.tar.gz': '2c9cdd8252ba9aa89a05d7c2d9b07509'},
+ {'GROMACS-2023.1_set_omp_num_threads_env_for_ntomp_tests.patch':
+ '7f41bda16c9c2837624265dda4be252f655d1288ddc4486b1a2422af30d5d199'},
+ {'GROMACS-2023.1_fix_tests_for_gmx_thread_mpi.patch':
+ '6df844bb3bbc51180446a3595c61a4ef195e5f975533a04cef76841aa763aec1'},
+]
+
+builddependencies = [
+ ('CMake', '3.24.3'),
+ ('scikit-build', '0.15.0'),
+]
+
+dependencies = [
+ ('CUDA', '12.0.0', '', SYSTEM),
+ ('UCX-CUDA', '1.12.1', '-CUDA-%(cudaver)s'),
+ ('Python', '3.10.4'),
+ ('SciPy-bundle', '2022.05'),
+ ('networkx', '2.8.4'),
+]
+
+exts_defaultclass = 'PythonPackage'
+
+exts_default_options = {
+ 'source_urls': [PYPI_SOURCE],
+ 'use_pip': True,
+ 'download_dep_fail': True,
+ 'sanity_pip_check': True,
+}
+
+exts_list = [
+ ('gmxapi', '0.4.2', {
+ 'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' +
+ '-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ',
+ 'source_tmpl': 'gromacs-2023.3.tar.gz',
+ 'start_dir': 'python_packaging/gmxapi',
+ 'checksums': ['4ec8f8d0c7af76b13f8fd16db8e2c120e749de439ae9554d9f653f812d78d1cb'],
+ }),
+]
+
+modextrapaths = {
+ 'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages',
+}
+
+moduleclass = 'bio'
diff --git a/l/LAMMPS/LAMMPS-15Jun2023-foss-2022a-kokkos-sm80.eb b/l/LAMMPS/LAMMPS-15Jun2023-foss-2022a-kokkos-sm80.eb
new file mode 100644
index 00000000..0348ad99
--- /dev/null
+++ b/l/LAMMPS/LAMMPS-15Jun2023-foss-2022a-kokkos-sm80.eb
@@ -0,0 +1,180 @@
+# IT4Innovations
+# LK 2023
+
+name = 'LAMMPS'
+version = '15Jun2023'
+versionsuffix = '-kokkos'
+_cuda_suffix = '-CUDA-%(cudaver)s'
+versionsuffix += _cuda_suffix
+cuda_compute_capabilities = ['8.0']
+versionsuffix += '-sm80'
+
+homepage = 'https://www.lammps.org'
+description = """LAMMPS is a classical molecular dynamics code, and an acronym
+for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has
+potentials for solid-state materials (metals, semiconductors) and soft matter
+(biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be
+used to model atoms or, more generically, as a parallel particle simulator at
+the atomic, meso, or continuum scale. LAMMPS runs on single processors or in
+parallel using message-passing techniques and a spatial-decomposition of the
+simulation domain. The code is designed to be easy to modify or extend with new
+functionality.
+"""
+
+toolchain = {'name': 'foss', 'version': '2022a'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+ toolchainopts = {'openmp': True, 'usempi': True, 'optarch': 'march=core-avx2', 'cstd': 'c++14'}
+else:
+ toolchainopts = {'openmp': True, 'usempi': True, 'cstd': 'c++14'}
+
+
+# 'https://github.com/lammps/lammps/archive/'
+source_urls = [GITHUB_LOWER_SOURCE]
+sources = ['patch_%(version)s.tar.gz']
+checksums = ['8470ed7b26ccd3728f4b44a7f1c520f1af23a648af685fd30b42b840fdfae2ff']
+
+builddependencies = [
+ ('CMake', '3.23.1'),
+ ('pkgconf', '1.8.0'),
+ ('archspec', '0.1.4'),
+]
+dependencies = [
+ ('CUDA', '11.7.0', '', SYSTEM),
+ ('UCX-CUDA', '1.12.1', _cuda_suffix),
+ ('NCCL', '2.12.12', _cuda_suffix),
+ ('Python', '3.10.4'),
+ ('libpng', '1.6.37'),
+ ('libjpeg-turbo', '2.1.3'),
+ ('netCDF', '4.9.0'),
+ ('GSL', '2.7'),
+ ('zlib', '1.2.12'),
+ ('gzip', '1.12'),
+ ('cURL', '7.83.0'),
+ ('HDF5', '1.12.2'),
+ ('tbb', '2021.5.0'),
+ ('PCRE', '8.45'),
+ ('libxml2', '2.9.13'),
+ ('FFmpeg', '4.4.2'),
+ ('Voro++', '0.4.6'),
+ ('kim-api', '2.3.0'),
+ ('Eigen', '3.4.0'),
+ ('PLUMED', '2.8.1'),
+ ('ScaFaCoS', '1.0.4'),
+ ('SciPy-bundle', '2022.05'),
+ # VTK package is auto-disabled if this dep is not available
+ ('VTK', '9.2.2'),
+]
+
+install_cmd = 'make install install-python'
+
+# To use additional custom configuration options, use the 'configopts' easyconfig parameter
+# See docs and lammps easyblock for more information.
+# https://github.com/lammps/lammps/blob/master/cmake/README.md#lammps-configuration-options
+
+# OpenMP-Kokkos build is default in the current easyblock. One can switch to serial backend of Kokkos,
+# which is claimed to be faster in pure MPI calculations
+# configopts = "-DKokkos_ENABLE_SERIAL=yes "
+
+# packages auto-enabled by easyblock
+# 'GPU' - if cuda package is present and kokkos is disabled
+# 'KOKKOS' - if kokkos is enabled (by default)
+# 'INTEL' - if builing on Intel CPU
+# 'OPENMP' - if OpenMP swithed on in 'toolchainopts'
+
+# include the following extra packages into the build
+general_packages = [
+ 'AMOEBA',
+ 'ASPHERE',
+ 'ATC',
+ 'AWPMD',
+ 'BOCS',
+ 'BODY',
+ 'BPM',
+ 'BROWNIAN',
+ 'CG-DNA',
+ 'CG-SPICA',
+ 'CLASS2',
+ 'COLLOID',
+ 'COLVARS',
+ 'COMPRESS',
+ 'CORESHELL',
+ 'DIELECTRIC',
+ 'DIFFRACTION',
+ 'DIPOLE',
+ 'DPD-BASIC',
+ 'DPD-MESO',
+ 'DPD-REACT',
+ 'DPD-SMOOTH',
+ 'DRUDE',
+ 'EFF',
+ 'ELECTRODE',
+ 'EXTRA-COMPUTE',
+ 'EXTRA-DUMP',
+ 'EXTRA-FIX',
+ 'EXTRA-MOLECULE',
+ 'EXTRA-PAIR',
+ 'FEP',
+ 'GRANULAR',
+ 'H5MD',
+ 'INTERLAYER',
+ 'KIM',
+ 'KSPACE',
+ 'LATBOLTZ',
+ 'LEPTON',
+ 'MACHDYN',
+ 'MANIFOLD',
+ 'MANYBODY',
+ 'MC',
+ 'MEAM',
+ 'MGPT',
+ 'MISC',
+ 'ML-IAP',
+ 'ML-PACE',
+ 'ML-POD',
+ 'ML-RANN',
+ 'ML-SNAP',
+ 'MOFFF',
+ 'MOLECULE',
+ 'MOLFILE',
+ 'MPIIO',
+ 'NETCDF',
+ 'OPT',
+ 'ORIENT',
+ 'PERI',
+ 'PHONON',
+ 'PLUGIN',
+ 'PLUMED',
+ 'POEMS',
+ 'PTM',
+ 'PYTHON',
+ 'QEQ',
+ 'QTB',
+ 'REACTION',
+ 'REAXFF',
+ 'REPLICA',
+ 'RIGID',
+ 'SCAFACOS',
+ 'SHOCK',
+ 'SMTBQ',
+ 'SPH',
+ 'SPIN',
+ 'SRD',
+ 'TALLY',
+ 'UEF',
+ 'VORONOI',
+ 'VTK',
+ 'YAFF',
+]
+
+# Excluded packages due to requiring additional (non-trivial) deps
+# - ADIOS
+# - LATTE and its replacement MDI
+# - MESONT (requires very large files downloaded during build)
+# - ML-HDNNP (requires N2P2)
+# - ML-QUIP
+# - MSCG
+# - QMMM (setup seems complex)
+
+
+moduleclass = 'chem'
diff --git a/l/LAMMPS/LAMMPS-2Aug2023-foss-2022a-kokkos-sm80.eb b/l/LAMMPS/LAMMPS-2Aug2023-foss-2022a-kokkos-sm80.eb
new file mode 100644
index 00000000..888be4d4
--- /dev/null
+++ b/l/LAMMPS/LAMMPS-2Aug2023-foss-2022a-kokkos-sm80.eb
@@ -0,0 +1,180 @@
+# IT4Innovations
+# LK 2023
+
+name = 'LAMMPS'
+version = '2Aug2023'
+versionsuffix = '-kokkos'
+_cuda_suffix = '-CUDA-%(cudaver)s'
+versionsuffix += _cuda_suffix
+cuda_compute_capabilities = ['8.0']
+versionsuffix += '-sm80'
+
+homepage = 'https://www.lammps.org'
+description = """LAMMPS is a classical molecular dynamics code, and an acronym
+for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has
+potentials for solid-state materials (metals, semiconductors) and soft matter
+(biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be
+used to model atoms or, more generically, as a parallel particle simulator at
+the atomic, meso, or continuum scale. LAMMPS runs on single processors or in
+parallel using message-passing techniques and a spatial-decomposition of the
+simulation domain. The code is designed to be easy to modify or extend with new
+functionality.
+"""
+
+toolchain = {'name': 'foss', 'version': '2022a'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+ toolchainopts = {'openmp': True, 'usempi': True, 'optarch': 'march=core-avx2', 'cstd': 'c++14'}
+else:
+ toolchainopts = {'openmp': True, 'usempi': True, 'cstd': 'c++14'}
+
+
+# 'https://github.com/lammps/lammps/archive/'
+source_urls = [GITHUB_LOWER_SOURCE]
+sources = ['stable_%(version)s_update1.tar.gz']
+checksums = ['0e5568485e5ee080412dba44a1b7a93f864f1b5c75121f11d528854269953ed0']
+
+builddependencies = [
+ ('CMake', '3.23.1'),
+ ('pkgconf', '1.8.0'),
+ ('archspec', '0.1.4'),
+]
+dependencies = [
+ ('CUDA', '11.7.0', '', SYSTEM),
+ ('UCX-CUDA', '1.12.1', _cuda_suffix),
+ ('NCCL', '2.12.12', _cuda_suffix),
+ ('Python', '3.10.4'),
+ ('libpng', '1.6.37'),
+ ('libjpeg-turbo', '2.1.3'),
+ ('netCDF', '4.9.0'),
+ ('GSL', '2.7'),
+ ('zlib', '1.2.12'),
+ ('gzip', '1.12'),
+ ('cURL', '7.83.0'),
+ ('HDF5', '1.12.2'),
+ ('tbb', '2021.5.0'),
+ ('PCRE', '8.45'),
+ ('libxml2', '2.9.13'),
+ ('FFmpeg', '4.4.2'),
+ ('Voro++', '0.4.6'),
+ ('kim-api', '2.3.0'),
+ ('Eigen', '3.4.0'),
+ ('PLUMED', '2.8.1'),
+ ('ScaFaCoS', '1.0.4'),
+ ('SciPy-bundle', '2022.05'),
+ # VTK package is auto-disabled if this dep is not available
+ ('VTK', '9.2.2'),
+]
+
+install_cmd = 'make install install-python'
+
+# To use additional custom configuration options, use the 'configopts' easyconfig parameter
+# See docs and lammps easyblock for more information.
+# https://github.com/lammps/lammps/blob/master/cmake/README.md#lammps-configuration-options
+
+# OpenMP-Kokkos build is default in the current easyblock. One can switch to serial backend of Kokkos,
+# which is claimed to be faster in pure MPI calculations
+# configopts = "-DKokkos_ENABLE_SERIAL=yes "
+
+# packages auto-enabled by easyblock
+# 'GPU' - if cuda package is present and kokkos is disabled
+# 'KOKKOS' - if kokkos is enabled (by default)
+# 'INTEL' - if builing on Intel CPU
+# 'OPENMP' - if OpenMP swithed on in 'toolchainopts'
+
+# include the following extra packages into the build
+general_packages = [
+ 'AMOEBA',
+ 'ASPHERE',
+ 'ATC',
+ 'AWPMD',
+ 'BOCS',
+ 'BODY',
+ 'BPM',
+ 'BROWNIAN',
+ 'CG-DNA',
+ 'CG-SPICA',
+ 'CLASS2',
+ 'COLLOID',
+ 'COLVARS',
+ 'COMPRESS',
+ 'CORESHELL',
+ 'DIELECTRIC',
+ 'DIFFRACTION',
+ 'DIPOLE',
+ 'DPD-BASIC',
+ 'DPD-MESO',
+ 'DPD-REACT',
+ 'DPD-SMOOTH',
+ 'DRUDE',
+ 'EFF',
+ 'ELECTRODE',
+ 'EXTRA-COMPUTE',
+ 'EXTRA-DUMP',
+ 'EXTRA-FIX',
+ 'EXTRA-MOLECULE',
+ 'EXTRA-PAIR',
+ 'FEP',
+ 'GRANULAR',
+ 'H5MD',
+ 'INTERLAYER',
+ 'KIM',
+ 'KSPACE',
+ 'LATBOLTZ',
+ 'LEPTON',
+ 'MACHDYN',
+ 'MANIFOLD',
+ 'MANYBODY',
+ 'MC',
+ 'MEAM',
+ 'MGPT',
+ 'MISC',
+ 'ML-IAP',
+ 'ML-PACE',
+ 'ML-POD',
+ 'ML-RANN',
+ 'ML-SNAP',
+ 'MOFFF',
+ 'MOLECULE',
+ 'MOLFILE',
+ 'MPIIO',
+ 'NETCDF',
+ 'OPT',
+ 'ORIENT',
+ 'PERI',
+ 'PHONON',
+ 'PLUGIN',
+ 'PLUMED',
+ 'POEMS',
+ 'PTM',
+ 'PYTHON',
+ 'QEQ',
+ 'QTB',
+ 'REACTION',
+ 'REAXFF',
+ 'REPLICA',
+ 'RIGID',
+ 'SCAFACOS',
+ 'SHOCK',
+ 'SMTBQ',
+ 'SPH',
+ 'SPIN',
+ 'SRD',
+ 'TALLY',
+ 'UEF',
+ 'VORONOI',
+ 'VTK',
+ 'YAFF',
+]
+
+# Excluded packages due to requiring additional (non-trivial) deps
+# - ADIOS
+# - LATTE and its replacement MDI
+# - MESONT (requires very large files downloaded during build)
+# - ML-HDNNP (requires N2P2)
+# - ML-QUIP
+# - MSCG
+# - QMMM (setup seems complex)
+
+
+moduleclass = 'chem'
diff --git a/l/LAMMPS/LAMMPS-2Aug2023-foss-2022a-kokkos.eb b/l/LAMMPS/LAMMPS-2Aug2023-foss-2022a-kokkos.eb
new file mode 100644
index 00000000..76d55c4e
--- /dev/null
+++ b/l/LAMMPS/LAMMPS-2Aug2023-foss-2022a-kokkos.eb
@@ -0,0 +1,172 @@
+# IT4Innovations
+# LK 2023
+
+name = 'LAMMPS'
+version = '2Aug2023'
+versionsuffix = '-kokkos'
+
+homepage = 'https://www.lammps.org'
+description = """LAMMPS is a classical molecular dynamics code, and an acronym
+for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has
+potentials for solid-state materials (metals, semiconductors) and soft matter
+(biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be
+used to model atoms or, more generically, as a parallel particle simulator at
+the atomic, meso, or continuum scale. LAMMPS runs on single processors or in
+parallel using message-passing techniques and a spatial-decomposition of the
+simulation domain. The code is designed to be easy to modify or extend with new
+functionality.
+"""
+
+toolchain = {'name': 'foss', 'version': '2022a'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+ toolchainopts = {'openmp': True, 'usempi': True, 'optarch': 'march=core-avx2'}
+else:
+ toolchainopts = {'openmp': True, 'usempi': True}
+
+# 'https://github.com/lammps/lammps/archive/'
+source_urls = [GITHUB_LOWER_SOURCE]
+sources = ['stable_%(version)s_update1.tar.gz']
+checksums = ['0e5568485e5ee080412dba44a1b7a93f864f1b5c75121f11d528854269953ed0']
+
+builddependencies = [
+ ('CMake', '3.23.1'),
+ ('pkgconf', '1.8.0'),
+ ('archspec', '0.1.4'),
+]
+dependencies = [
+ ('Python', '3.10.4'),
+ ('libpng', '1.6.37'),
+ ('libjpeg-turbo', '2.1.3'),
+ ('netCDF', '4.9.0'),
+ ('GSL', '2.7'),
+ ('zlib', '1.2.12'),
+ ('gzip', '1.12'),
+ ('cURL', '7.83.0'),
+ ('HDF5', '1.12.2'),
+ ('tbb', '2021.5.0'),
+ ('PCRE', '8.45'),
+ ('libxml2', '2.9.13'),
+ ('FFmpeg', '4.4.2'),
+ ('Voro++', '0.4.6'),
+ ('kim-api', '2.3.0'),
+ ('Eigen', '3.4.0'),
+ ('PLUMED', '2.8.1'),
+ ('ScaFaCoS', '1.0.4'),
+ ('SciPy-bundle', '2022.05'),
+ # VTK package is auto-disabled if this dep is not available
+ ('VTK', '9.2.2'),
+]
+
+# To use additional custom configuration options, use the 'configopts' easyconfig parameter
+# See docs and lammps easyblock for more information.
+# https://github.com/lammps/lammps/blob/master/cmake/README.md#lammps-configuration-options
+
+# OpenMP-Kokkos build is default in the current easyblock. One can switch to serial backend of Kokkos,
+# which is claimed to be faster in pure MPI calculations
+# configopts = "-DKokkos_ENABLE_SERIAL=yes "
+
+
+# packages auto-enabled by easyblock
+# 'GPU' - if cuda package is present and kokkos is disabled
+# 'KOKKOS' - if kokkos is enabled (by default)
+# 'INTEL' - if builing on Intel CPU
+# 'OPENMP' - if OpenMP swithed on in 'toolchainopts'
+
+# include the following extra packages into the build
+general_packages = [
+ 'AMOEBA',
+ 'ASPHERE',
+ 'ATC',
+ 'AWPMD',
+ 'BOCS',
+ 'BODY',
+ 'BPM',
+ 'BROWNIAN',
+ 'CG-DNA',
+ 'CG-SPICA',
+ 'CLASS2',
+ 'COLLOID',
+ 'COLVARS',
+ 'COMPRESS',
+ 'CORESHELL',
+ 'DIELECTRIC',
+ 'DIFFRACTION',
+ 'DIPOLE',
+ 'DPD-BASIC',
+ 'DPD-MESO',
+ 'DPD-REACT',
+ 'DPD-SMOOTH',
+ 'DRUDE',
+ 'EFF',
+ 'ELECTRODE',
+ 'EXTRA-COMPUTE',
+ 'EXTRA-DUMP',
+ 'EXTRA-FIX',
+ 'EXTRA-MOLECULE',
+ 'EXTRA-PAIR',
+ 'FEP',
+ 'GRANULAR',
+ 'H5MD',
+ 'INTERLAYER',
+ 'KIM',
+ 'KSPACE',
+ 'LATBOLTZ',
+ 'LEPTON',
+ 'MACHDYN',
+ 'MANIFOLD',
+ 'MANYBODY',
+ 'MC',
+ 'MDI',
+ 'MEAM',
+ 'MGPT',
+ 'MISC',
+ 'ML-IAP',
+ 'ML-PACE',
+ 'ML-POD',
+ 'ML-RANN',
+ 'ML-SNAP',
+ 'MOFFF',
+ 'MOLECULE',
+ 'MOLFILE',
+ 'MPIIO',
+ 'NETCDF',
+ 'OPT',
+ 'ORIENT',
+ 'PERI',
+ 'PHONON',
+ 'PLUGIN',
+ 'PLUMED',
+ 'POEMS',
+ 'PTM',
+ 'PYTHON',
+ 'QEQ',
+ 'QTB',
+ 'REACTION',
+ 'REAXFF',
+ 'REPLICA',
+ 'RIGID',
+ 'SCAFACOS',
+ 'SHOCK',
+ 'SMTBQ',
+ 'SPH',
+ 'SPIN',
+ 'SRD',
+ 'TALLY',
+ 'UEF',
+ 'VORONOI',
+ 'VTK',
+ 'YAFF',
+]
+
+# Excluded packages due to requiring additional (non-trivial) deps
+# - ADIOS
+# - LATTE
+# - MESONT (requires very large files downloaded during build)
+# - ML-HDNNP (requires N2P2)
+# - ML-QUIP
+# - MSCG
+# - QMMM (setup seems complex)
+
+
+moduleclass = 'chem'
diff --git a/l/LAMMPS/LAMMPS-2Aug2023_update1-foss-2021b-CUDA-12.2.0-kokkos.eb b/l/LAMMPS/LAMMPS-2Aug2023_update1-foss-2021b-CUDA-12.2.0-kokkos.eb
new file mode 100644
index 00000000..36eb9c16
--- /dev/null
+++ b/l/LAMMPS/LAMMPS-2Aug2023_update1-foss-2021b-CUDA-12.2.0-kokkos.eb
@@ -0,0 +1,172 @@
+# IT4Innovations
+# LK 2023
+
+name = 'LAMMPS'
+version = '2Aug2023'
+versionsuffix = '-CUDA-12.2.0-kokkos'
+
+homepage = 'https://www.lammps.org'
+description = """LAMMPS is a classical molecular dynamics code, and an acronym
+for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has
+potentials for solid-state materials (metals, semiconductors) and soft matter
+(biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be
+used to model atoms or, more generically, as a parallel particle simulator at
+the atomic, meso, or continuum scale. LAMMPS runs on single processors or in
+parallel using message-passing techniques and a spatial-decomposition of the
+simulation domain. The code is designed to be easy to modify or extend with new
+functionality.
+"""
+
+toolchain = {'name': 'foss', 'version': '2021b'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+ toolchainopts = {'openmp': True, 'usempi': True, 'optarch': 'march=core-avx2', 'pic': True}
+else:
+ toolchainopts = {'openmp': True, 'usempi': True, 'pic': True}
+
+
+# 'https://github.com/lammps/lammps/archive/'
+source_urls = [GITHUB_LOWER_SOURCE]
+sources = ['stable_%(version)s_update1.tar.gz']
+checksums = ['0e5568485e5ee080412dba44a1b7a93f864f1b5c75121f11d528854269953ed0']
+
+builddependencies = [
+ ('CMake', '3.22.1'),
+ ('pkg-config', '0.29.2'),
+ ('archspec', '0.1.3'),
+]
+dependencies = [
+ ('Python', '3.9.6'),
+ ('CUDA', '12.2.0', '', True),
+ ('libpng', '1.6.37'),
+ ('libjpeg-turbo', '2.0.6'),
+ ('netCDF', '4.8.1'),
+ ('GSL', '2.7'),
+ ('zlib', '1.2.11'),
+ ('gzip', '1.10'),
+ ('cURL', '7.78.0'),
+ ('HDF5', '1.12.1'),
+ ('tbb', '2020.3'),
+ ('PCRE', '8.45'),
+ ('libxml2', '2.9.10'),
+ ('FFmpeg', '4.3.2'),
+ ('Voro++', '0.4.6'),
+ ('kim-api', '2.3.0'),
+ ('Eigen', '3.4.0'),
+ ('PLUMED', '2.7.3'),
+ ('ScaFaCoS', '1.0.1'),
+ ('SciPy-bundle', '2021.10'),
+ # VTK package is auto-disabled if this dep is not available
+ ('VTK', '9.1.0'),
+]
+
+# To use additional custom configuration options, use the 'configopts' easyconfig parameter
+# See docs and lammps easyblock for more information.
+# https://github.com/lammps/lammps/blob/master/cmake/README.md#lammps-configuration-options
+
+# OpenMP-Kokkos build is default in the current easyblock. One can switch to serial backend of Kokkos,
+# which is claimed to be faster in pure MPI calculations
+# configopts = "-DKokkos_ENABLE_SERIAL=yes "
+
+# GCC 11/12 defaults to C++17 standard, need to be consistent
+configopts = "-DKokkos_CXX_STANDARD=17 "
+
+# packages auto-enabled by easyblock
+# 'GPU' - if cuda package is present and kokkos is disabled
+# 'KOKKOS' - if kokkos is enabled (by default)
+
+
+# include the following extra packages into the build
+general_packages = [
+ 'ASPHERE',
+ 'AMOEBA',
+ 'ATC',
+ 'AWPMD',
+ 'BOCS',
+ 'BODY',
+ 'BPM',
+ 'BROWNIAN',
+ 'CG-DNA',
+ 'CG-SDK',
+ 'CLASS2',
+ 'COLLOID',
+ 'COLVARS',
+ 'COMPRESS',
+ 'CORESHELL',
+ 'DIELECTRIC',
+ 'DIFFRACTION',
+ 'DIPOLE',
+ 'DPD-BASIC',
+ 'DPD-MESO',
+ 'DPD-REACT',
+ 'DPD-SMOOTH',
+ 'DRUDE',
+ 'EFF',
+ 'ELECTRODE',
+ 'EXTRA-COMPUTE',
+ 'EXTRA-DUMP',
+ 'EXTRA-FIX',
+ 'EXTRA-MOLECULE',
+ 'EXTRA-PAIR',
+ 'FEP',
+ 'GRANULAR',
+ 'H5MD',
+ 'INTERLAYER',
+ 'KIM',
+ 'KSPACE',
+ 'LATBOLTZ',
+ 'MANIFOLD',
+ 'MACHDYN',
+ 'MANYBODY',
+ 'MC',
+ 'MEAM',
+ 'MGPT',
+ 'MISC',
+ 'ML-IAP',
+ 'ML-PACE',
+ 'ML-RANN',
+ 'ML-SNAP',
+ 'MOFFF',
+ 'MOLECULE',
+ 'MOLFILE',
+ 'MPIIO',
+ 'NETCDF',
+ 'OPENMP',
+ 'ORIENT',
+ 'PERI',
+ 'PHONON',
+ 'PLUGIN',
+ 'PLUMED',
+ 'POEMS',
+ 'PTM',
+ 'PYTHON',
+ 'QEQ',
+ 'QTB',
+ 'REACTION',
+ 'REAXFF',
+ 'REPLICA',
+ 'RIGID',
+ 'SCAFACOS',
+ 'SHOCK',
+ 'SMTBQ',
+ 'SPH',
+ 'SPIN',
+ 'SRD',
+ 'TALLY',
+ 'UEF',
+ 'VORONOI',
+ 'VTK',
+ 'YAFF',
+]
+
+# Excluded packages due to requiring additional (non-trivial) deps
+# - ADIOS
+# - LATTE
+# - MESONT (requires very large files downloaded during build)
+# - ML-HDNNP (requires N2P2)
+# - ML-QUIP
+# - MSCG
+# - QMMM (setup seems complex)
+
+
+moduleclass = 'chem'
diff --git a/l/LAMMPS/LAMMPS-2Aug2023_update1-foss-2021b-kokkos.eb b/l/LAMMPS/LAMMPS-2Aug2023_update1-foss-2021b-kokkos.eb
new file mode 100644
index 00000000..717acf1e
--- /dev/null
+++ b/l/LAMMPS/LAMMPS-2Aug2023_update1-foss-2021b-kokkos.eb
@@ -0,0 +1,169 @@
+# IT4Innovations
+# LK 2023
+
+name = 'LAMMPS'
+version = '2Aug2023'
+versionsuffix = '-kokkos'
+
+homepage = 'https://www.lammps.org'
+description = """LAMMPS is a classical molecular dynamics code, and an acronym
+for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has
+potentials for solid-state materials (metals, semiconductors) and soft matter
+(biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be
+used to model atoms or, more generically, as a parallel particle simulator at
+the atomic, meso, or continuum scale. LAMMPS runs on single processors or in
+parallel using message-passing techniques and a spatial-decomposition of the
+simulation domain. The code is designed to be easy to modify or extend with new
+functionality.
+"""
+
+toolchain = {'name': 'foss', 'version': '2021b'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+ toolchainopts = {'openmp': True, 'usempi': True, 'optarch': 'march=core-avx2', 'pic': True}
+else:
+ toolchainopts = {'openmp': True, 'usempi': True, 'pic': True}
+
+
+# 'https://github.com/lammps/lammps/archive/'
+source_urls = [GITHUB_LOWER_SOURCE]
+sources = ['stable_%(version)s_update1.tar.gz']
+checksums = ['0e5568485e5ee080412dba44a1b7a93f864f1b5c75121f11d528854269953ed0']
+
+builddependencies = [
+ ('CMake', '3.22.1'),
+ ('pkg-config', '0.29.2'),
+ ('archspec', '0.1.3'),
+]
+dependencies = [
+ ('Python', '3.9.6'),
+ ('libpng', '1.6.37'),
+ ('libjpeg-turbo', '2.0.6'),
+ ('netCDF', '4.8.1'),
+ ('GSL', '2.7'),
+ ('zlib', '1.2.11'),
+ ('gzip', '1.10'),
+ ('cURL', '7.78.0'),
+ ('HDF5', '1.12.1'),
+ ('tbb', '2020.3'),
+ ('PCRE', '8.45'),
+ ('libxml2', '2.9.10'),
+ ('FFmpeg', '4.3.2'),
+ ('Voro++', '0.4.6'),
+ ('kim-api', '2.3.0'),
+ ('Eigen', '3.4.0'),
+ ('PLUMED', '2.7.3'),
+ ('ScaFaCoS', '1.0.1'),
+ ('SciPy-bundle', '2021.10'),
+ # VTK package is auto-disabled if this dep is not available
+ ('VTK', '9.1.0'),
+]
+
+# To use additional custom configuration options, use the 'configopts' easyconfig parameter
+# See docs and lammps easyblock for more information.
+# https://github.com/lammps/lammps/blob/master/cmake/README.md#lammps-configuration-options
+
+# OpenMP-Kokkos build is default in the current easyblock. One can switch to serial backend of Kokkos,
+# which is claimed to be faster in pure MPI calculations
+# configopts = "-DKokkos_ENABLE_SERIAL=yes "
+
+
+# packages auto-enabled by easyblock
+# 'GPU' - if cuda package is present and kokkos is disabled
+# 'KOKKOS' - if kokkos is enabled (by default)
+
+
+# include the following extra packages into the build
+general_packages = [
+ 'ASPHERE',
+ 'AMOEBA',
+ 'ATC',
+ 'AWPMD',
+ 'BOCS',
+ 'BODY',
+ 'BPM',
+ 'BROWNIAN',
+ 'CG-DNA',
+ 'CG-SDK',
+ 'CLASS2',
+ 'COLLOID',
+ 'COLVARS',
+ 'COMPRESS',
+ 'CORESHELL',
+ 'DIELECTRIC',
+ 'DIFFRACTION',
+ 'DIPOLE',
+ 'DPD-BASIC',
+ 'DPD-MESO',
+ 'DPD-REACT',
+ 'DPD-SMOOTH',
+ 'DRUDE',
+ 'EFF',
+ 'ELECTRODE',
+ 'EXTRA-COMPUTE',
+ 'EXTRA-DUMP',
+ 'EXTRA-FIX',
+ 'EXTRA-MOLECULE',
+ 'EXTRA-PAIR',
+ 'FEP',
+ 'GRANULAR',
+ 'H5MD',
+ 'INTERLAYER',
+ 'KIM',
+ 'KSPACE',
+ 'LATBOLTZ',
+ 'MANIFOLD',
+ 'MACHDYN',
+ 'MANYBODY',
+ 'MC',
+ 'MEAM',
+ 'MGPT',
+ 'MISC',
+ 'ML-IAP',
+ 'ML-PACE',
+ 'ML-RANN',
+ 'ML-SNAP',
+ 'MOFFF',
+ 'MOLECULE',
+ 'MOLFILE',
+ 'MPIIO',
+ 'NETCDF',
+ 'OPENMP',
+ 'ORIENT',
+ 'PERI',
+ 'PHONON',
+ 'PLUGIN',
+ 'PLUMED',
+ 'POEMS',
+ 'PTM',
+ 'PYTHON',
+ 'QEQ',
+ 'QTB',
+ 'REACTION',
+ 'REAXFF',
+ 'REPLICA',
+ 'RIGID',
+ 'SCAFACOS',
+ 'SHOCK',
+ 'SMTBQ',
+ 'SPH',
+ 'SPIN',
+ 'SRD',
+ 'TALLY',
+ 'UEF',
+ 'VORONOI',
+ 'VTK',
+ 'YAFF',
+]
+
+# Excluded packages due to requiring additional (non-trivial) deps
+# - ADIOS
+# - LATTE
+# - MESONT (requires very large files downloaded during build)
+# - ML-HDNNP (requires N2P2)
+# - ML-QUIP
+# - MSCG
+# - QMMM (setup seems complex)
+
+
+moduleclass = 'chem'
diff --git a/m/MATLAB/MATLAB-2023b.eb b/m/MATLAB/MATLAB-2023b.eb
new file mode 100644
index 00000000..5f0d024b
--- /dev/null
+++ b/m/MATLAB/MATLAB-2023b.eb
@@ -0,0 +1,30 @@
+# IT4Innovations
+# LK 2023
+
+name = 'MATLAB'
+version = '2023b'
+
+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 = ['R%s_Linux.iso' % (version)]
+checksums = ['f1cc4ae1a2e42a1d22745884aa80bf0d5d8676939ad21741ccff15fade06a881']
+download_instructions = 'Download %s from mathworks.com' % sources[0]
+
+#java_options = '-Xmx2048m'
+
+#osdependencies = [('p7zip-plugins', 'p7zip-full')] # for extracting iso-files
+
+# 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_server = 'lm-praha.metacentrum.cz'
+license_server_port = '1712'
+
+moduleclass = 'math'
diff --git a/n/NCCL/NCCL-2.18.3-GCCcore-11.3.0-CUDA-12.2.0.eb b/n/NCCL/NCCL-2.18.3-GCCcore-11.3.0-CUDA-12.2.0.eb
new file mode 100644
index 00000000..157b05cb
--- /dev/null
+++ b/n/NCCL/NCCL-2.18.3-GCCcore-11.3.0-CUDA-12.2.0.eb
@@ -0,0 +1,29 @@
+# IT4Innovations
+# LK 2023
+
+name = 'NCCL'
+version = '2.18.3'
+versionsuffix = '-CUDA-%(cudaver)s'
+
+homepage = 'https://developer.nvidia.com/nccl'
+description = """The NVIDIA Collective Communications Library (NCCL) implements multi-GPU and multi-node collective
+communication primitives that are performance optimized for NVIDIA GPUs."""
+
+toolchain = {'name': 'GCCcore', 'version': '11.3.0'}
+
+github_account = 'NVIDIA'
+source_urls = [GITHUB_SOURCE]
+sources = ['v%(version)s-1.tar.gz']
+checksums = ['b4f5d7d9eea2c12e32e7a06fe138b2cfc75969c6d5c473aa6f819a792db2fc96']
+
+builddependencies = [('binutils', '2.38')]
+
+dependencies = [
+ ('CUDA', '12.2.0', '', SYSTEM),
+ ('UCX-CUDA', '1.14.1', versionsuffix),
+]
+
+# default CUDA compute capabilities to use (override via --cuda-compute-capabilities)
+cuda_compute_capabilities = ['8.0']
+
+moduleclass = 'lib'
diff --git a/o/OVITO/OVITO-3.9.2-gompi-2022a-basic.eb b/o/OVITO/OVITO-3.9.2-gompi-2022a-basic.eb
new file mode 100644
index 00000000..3a2ec4e0
--- /dev/null
+++ b/o/OVITO/OVITO-3.9.2-gompi-2022a-basic.eb
@@ -0,0 +1,42 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'CMakeMake'
+
+name = 'OVITO'
+version = '3.9.2'
+versionsuffix = '-basic'
+
+homepage = 'https://www.ovito.org'
+description = """OVITO is a scientific visualization and data analysis solution for atomistic and other particle-based
+models. It helps scientists gain meaningful and quick insights from numerical simulation results."""
+
+toolchain = {'name': 'gompi', 'version': '2022a'}
+
+source_urls = ['https://gitlab.com/stuko/ovito/-/archive/v%(version)s/']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['142da611aded2b660f68a11c034aa8cbe10561a9530ce047a08de2f8de543c8e']
+
+builddependencies = [
+ ('binutils', '2.38'),
+ ('CMake', '3.23.1'),
+]
+
+dependencies = [
+ ('Qt6', '6.5.3'),
+# ('Qt5', '5.15.5'),
+ ('HDF5', '1.12.2'),
+ ('netCDF', '4.9.0'),
+ ('FFmpeg', '4.4.2'),
+ ('zlib', '1.2.12'),
+ ('Boost', '1.79.0'),
+ ('libglvnd', '1.4.0'),
+ ('Python', '3.10.4'),
+]
+
+sanity_check_paths = {
+ 'files': ['bin/ovito'],
+ 'dirs': []
+}
+
+moduleclass = 'vis'
diff --git a/o/OVITO/OVITO-3.9.2-gompi-2022b-basic.eb b/o/OVITO/OVITO-3.9.2-gompi-2022b-basic.eb
new file mode 100644
index 00000000..b6580c0f
--- /dev/null
+++ b/o/OVITO/OVITO-3.9.2-gompi-2022b-basic.eb
@@ -0,0 +1,54 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'CMakeMake'
+
+name = 'OVITO'
+version = '3.9.2'
+versionsuffix = '-basic'
+
+homepage = 'https://www.ovito.org/'
+description = """OVITO is a scientific visualization and analysis software for atomistic and particle simulation data."""
+
+toolchain = {'name': 'gompi', 'version': '2022b'}
+
+source_urls = ['https://gitlab.com/stuko/ovito/-/archive/v%(version)s/']
+sources = ['ovito-v%(version)s.tar.gz']
+checksums = ['32041cd3d023d2e2e24222d61b096743b7f6c5ba6c96b29f7e0fb291ff5b638e']
+
+builddependencies = [
+ ('binutils', '2.39'),
+ ('CMake', '3.24.3'),
+]
+
+dependencies = [
+ ('Qt6', '6.5.3'),
+# ('Qt5', '5.15.7'),
+ ('HDF5', '1.14.0'),
+ ('netCDF', '4.9.0'),
+ ('FFmpeg', '5.1.2'),
+ ('zlib', '1.2.12'),
+ ('Boost', '1.81.0'),
+ ('libglvnd', '1.6.0'),
+ ('Python', '3.10.8'),
+]
+
+import os
+if os.environ.get("CLUSTERNAME") in ["BARBORA"]:
+ postinstallcmds = [
+ 'rm %(installdir)s/lib/ovito/libcrypto.so.1.1',
+ 'ln -s /lib64/libcrypto.so.1.1 %(installdir)s/lib/ovito/',
+]
+
+sanity_check_paths = {
+ 'files': ['bin/ovito'],
+ 'dirs': ['bin'],
+}
+
+#sanity_check_commands = ['ovito --nogui --noviewports --help']
+
+modextravars = {
+ 'OVITO_LICENSING_VERBOSE': '1',
+}
+
+moduleclass = 'vis'
diff --git a/o/OpenMolcas/OpenMolcas-23.06-intel-2022a-noGA.eb b/o/OpenMolcas/OpenMolcas-23.06-intel-2022a-noGA.eb
new file mode 100644
index 00000000..023daf8f
--- /dev/null
+++ b/o/OpenMolcas/OpenMolcas-23.06-intel-2022a-noGA.eb
@@ -0,0 +1,63 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'CMakeMake'
+
+name = 'OpenMolcas'
+version = '23.06'
+versionsuffix = '-noGA'
+
+homepage = "https://gitlab.com/Molcas/OpenMolcas"
+description = "OpenMolcas is a quantum chemistry software package"
+
+toolchain = {'name': 'intel', 'version': '2022a'}
+toolchainopts = {'usempi': True}
+
+source_urls = ['https://gitlab.com/Molcas/OpenMolcas/-/archive/v%(version)s/']
+sources = ["OpenMolcas-v%(version)s.tar.gz"]
+patches = [
+ 'OpenMolcas-21.06_mcpdft_deps.patch',
+ #'OpenMolcas-22.06-increase_MxShll.patch',
+]
+checksums = [
+ {'OpenMolcas-v23.06.tar.gz': 'fe0299ed39af6e84f249f91452c411f9845c9ae4a0ce78641c867dea8056f280'},
+ {'OpenMolcas-21.06_mcpdft_deps.patch': '708763e060aa0174bbe9c0cc336b509fbf492066465908dd919452836a7a793a'},
+ #{'OpenMolcas-22.06-increase_MxShll.patch': 'e2588bca3d60f0681f6569aedb287166cead3934f02bc41f8daa9ede8dad98e8'},
+]
+
+builddependencies = [('CMake', '3.23.1')]
+
+dependencies = [
+ ('HDF5', '1.12.2'),
+ ('Python', '3.10.4'),
+]
+
+build_shared_libs = True
+
+_copts = [
+ '-DLINALG=MKL',
+ '-DMKLROOT=$MKLROOT',
+ '-DOPENMP=ON',
+ '-DTOOLS=ON',
+ '-DFDE=ON',
+ '-DMPI=OFF',
+ '-DGA=OFF',
+]
+configopts = ' '.join(_copts)
+
+modextrapaths = {'PATH': ''}
+modextravars = {
+ 'MOLCAS': '%(installdir)s',
+ 'MOLCAS_DRIVER': '%(installdir)s/pymolcas',
+ 'MOLCAS_SOURCE': '%(installdir)s',
+}
+
+#sanity_check_commands = ['cd %(builddir)s/easybuild_obj; ./pymolcas verify']
+
+sanity_check_paths = {
+ 'files': ['bin/dynamix.exe', 'bin/mpprop.exe', 'lib/libmolcas.%s' % SHLIB_EXT,
+ 'sbin/help_basis', 'pymolcas'],
+ 'dirs': ['data/', 'basis_library/'],
+}
+
+moduleclass = 'chem'
diff --git a/o/OpenMolcas/OpenMolcas-23.06-intel-2022a.eb b/o/OpenMolcas/OpenMolcas-23.06-intel-2022a.eb
index cf09446d..5b6e795a 100644
--- a/o/OpenMolcas/OpenMolcas-23.06-intel-2022a.eb
+++ b/o/OpenMolcas/OpenMolcas-23.06-intel-2022a.eb
@@ -35,9 +35,16 @@ dependencies = [
build_shared_libs = True
preconfigopts = 'GAROOT=$EBROOTGLOBALARRAYS'
-configopts = '-DLINALG=MKL -DMKLROOT=$MKLROOT '
-configopts += '-DMPI=ON -DOPENMP=ON -DGA=ON '
-configopts += '-DTOOLS=ON -DFDE=ON'
+_copts = [
+ '-DLINALG=MKL',
+ '-DMKLROOT=$MKLROOT',
+ '-DOPENMP=ON',
+ '-DTOOLS=ON',
+ '-DFDE=ON',
+ '-DMPI=ON',
+ '-DGA=ON',
+]
+configopts = ' '.join(_copts)
modextrapaths = {'PATH': ''}
modextravars = {
@@ -46,6 +53,8 @@ modextravars = {
'MOLCAS_SOURCE': '%(installdir)s',
}
+#sanity_check_commands = ['cd %(builddir)s/easybuild_obj; ./pymolcas verify']
+
sanity_check_paths = {
'files': ['bin/dynamix.exe', 'bin/mpprop.exe', 'lib/libmolcas.%s' % SHLIB_EXT,
'sbin/help_basis', 'pymolcas'],
diff --git a/p/PLUMED/PLUMED-2.9.0-foss-2022a.eb b/p/PLUMED/PLUMED-2.9.0-foss-2022a.eb
new file mode 100644
index 00000000..c8533c24
--- /dev/null
+++ b/p/PLUMED/PLUMED-2.9.0-foss-2022a.eb
@@ -0,0 +1,64 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'ConfigureMake'
+
+name = 'PLUMED'
+version = '2.9.0'
+
+homepage = 'https://www.plumed.org'
+description = """PLUMED is an open source library for free energy calculations in molecular systems which
+ works together with some of the most popular molecular dynamics engines. Free energy calculations can be
+ performed as a function of many order parameters with a particular focus on biological problems, using
+ state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD.
+ The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.
+"""
+
+toolchain = {'name': 'foss', 'version': '2022a'}
+toolchainopts = {'usempi': 'True'}
+
+source_urls = ['https://github.com/plumed/plumed2/releases/download/v%(version)s/']
+sources = [SOURCE_TGZ]
+checksums = ['534db9ccb9446844f3e99ecdff091ad79c014ce9c4afe212c1536e19f85ab0d1']
+
+builddependencies = [
+ ('xxd', '8.2.4220'),
+]
+
+dependencies = [
+ ('zlib', '1.2.12'),
+ ('GSL', '2.7'),
+ ('Python', '3.10.4'),
+ ('SciPy-bundle', '2022.05'),
+ ('Boost', '1.79.0'),
+]
+
+preconfigopts = 'env FC=$MPIF90 LIBS="$LIBLAPACK $LIBS" '
+configopts = '--exec-prefix=%(installdir)s --enable-gsl --enable-modules=all --enable-python '
+configopts += '--enable-boost_graph --enable-boost_serialization '
+configopts += '--enable-asmjit '
+configopts += '--enable-mpi '
+prebuildopts = 'source sourceme.sh && '
+
+# make sure that ld.gold linker is used
+# required to work around problems like "ld: BFD (GNU Binutils) 2.30 assertion fail elf.c:3564"
+# (problem with intel build but maintain consistency between easyconfigs)
+buildopts = 'LD_RO="ld.gold -r -o"'
+
+# install path for PLUMED libraries must be included in $LD_LIBRARY_PATH when Python bindings get built/installed
+preinstallopts = 'LD_LIBRARY_PATH="%(installdir)s/lib:$LD_LIBRARY_PATH" '
+
+sanity_check_paths = {
+ 'files': ['bin/plumed', 'lib/libplumedKernel.%s' % SHLIB_EXT, 'lib/libplumed.%s' % SHLIB_EXT],
+ 'dirs': [],
+}
+
+sanity_check_commands = ["python -c 'import plumed'"]
+
+modextrapaths = {
+ 'PLUMED_KERNEL': 'lib/libplumedKernel.%s' % SHLIB_EXT,
+ 'PLUMED_ROOT': 'lib/plumed',
+ 'PYTHONPATH': 'lib/plumed/python',
+}
+
+moduleclass = 'chem'
diff --git a/q/Qt6/Qt6-6.5.3-GCCcore-12.2.0.eb b/q/Qt6/Qt6-6.5.3-GCCcore-12.2.0.eb
new file mode 100644
index 00000000..ec84eca6
--- /dev/null
+++ b/q/Qt6/Qt6-6.5.3-GCCcore-12.2.0.eb
@@ -0,0 +1,92 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'CMakeNinja'
+
+name = 'Qt6'
+version = '6.5.3'
+
+homepage = 'https://qt.io/'
+description = "Qt is a comprehensive cross-platform C++ application framework."
+
+toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
+# disabling use of -ftree-vectorize is required to avoid compilation failures on some systems (e.g. Intel Skylake X)
+toolchainopts = {'vectorize': False}
+
+source_urls = [
+ 'https://download.qt.io/official_releases/qt/%(version_major_minor)s/%(version)s/single/',
+ 'https://download.qt.io/archive/qt/%(version_major_minor)s/%(version)s/single/',
+ 'https://download.qt.io/new_archive/qt/%(version_major_minor)s/%(version)s/single/',
+]
+sources = ['qt-everywhere-src-%(version)s.tar.xz']
+patches = [
+ 'Qt6-6.5.2_fix_OF-Gentoo.patch',
+]
+checksums = [
+ {'qt-everywhere-src-6.5.3.tar.xz': '7cda4d119aad27a3887329cfc285f2aba5da85601212bcb0aea27bd6b7b544cb'},
+ {'Qt6-6.5.2_fix_OF-Gentoo.patch': '62c4b1abdeac69f40fd48f5e46f470f9f9c328fdb02ab8aceb9aa1885ad8c601'},
+]
+
+builddependencies = [
+ ('binutils', '2.39'),
+ ('pkgconf', '1.9.3'),
+ ('CMake', '3.24.3'),
+ ('Ninja', '1.11.1'),
+ # deps for QtWebEngine
+ ('Bison', '3.8.2'),
+ ('flex', '2.6.4'),
+ ('gperf', '3.1'),
+ ('re2c', '3.0'),
+]
+
+dependencies = [
+ ('double-conversion', '3.2.1'),
+ ('GLib', '2.75.0'),
+ ('PCRE2', '10.40'),
+ ('libpng', '1.6.38'),
+ ('LibTIFF', '4.4.0'),
+ ('libwebp', '1.3.1'),
+ ('JasPer', '4.0.0'),
+ ('HarfBuzz', '5.3.1'),
+ ('SQLite', '3.39.4'),
+ ('graphite2', '1.3.14'),
+# ('assimp', '5.2.5'), # for Qt 3D
+ ('FFmpeg', '5.1.2'),
+ ('X11', '20221110'),
+ ('fontconfig', '2.14.1'),
+ ('zlib', '1.2.12'),
+ ('Python', '3.10.8'),
+# ('Python-bundle-PyPI', '2023.06'), # WebEngine
+# ('freetype', '2.12.1'), # WebEngine
+ ('DBus', '1.15.2'),
+ # ('libevent', '2.1.12'), # WebEngine
+ ('libGLU', '9.0.2'),
+ # ('libjpeg-turbo', '2.1.4'), # WebEngine
+ # ('NSS', '3.85'), # WebEngine, required
+ # ('snappy', '1.1.9'), # WebEngine
+ ('OpenSSL', '1.1', '', SYSTEM),
+# ('ICU', '72.1'), # WebEngine, optional
+# ('nodejs', '18.12.1'), # WebEngine, required
+ # ('gRPC', '1.52.2'), # WebEngine needs older Abseil/gRPC/protobuf
+]
+
+preconfigopts = 'sed -i "s/MultiMedia/Multimedia/g" ../qt-everywhere-src-%(version)s/qtcharts/CMakeLists.txt &&' # Typo
+preconfigopts += 'sed -i "23i set(Python3_ROOT_DIR \\$ENV{EBROOTPYTHON})" ' \
+ '../qt-everywhere-src-6.5.3/qtwebengine/src/gn/CMakeLists.txt &&'
+
+configopts = '-Wno-dev '
+configopts += '-DFEATURE_qtpdf_build=OFF ' # Requires CUPS
+configopts += '-DQT_AVOID_CMAKE_ARCHIVING_API=ON '
+configopts += '-DPython3_ROOT_DIR=$EBROOTPYTHON '
+#configopts += '-DBUILD_qtwayland=OFF ' # Does not work on CentOS 7
+# Removed from Qt6.0.0 but may be added back in the future
+# configopts += '-DBUILD_qtgamepad=OFF ' # Does not work on CentOS 7
+
+sanity_check_paths = {
+ 'files': ['bin/qmake6', 'lib/libQt6Core.%s' % SHLIB_EXT ],
+ 'dirs': ['include/QtCore' ],
+}
+
+sanity_check_commands = ['qmake6 --help']
+
+moduleclass = 'devel'
diff --git "a/q/Qt6/\\" "b/q/Qt6/\\"
new file mode 100644
index 00000000..1d858eb4
--- /dev/null
+++ "b/q/Qt6/\\"
@@ -0,0 +1,92 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'CMakeNinja'
+
+name = 'Qt6'
+version = '6.5.3'
+
+homepage = 'https://qt.io/'
+description = "Qt is a comprehensive cross-platform C++ application framework."
+
+toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
+# disabling use of -ftree-vectorize is required to avoid compilation failures on some systems (e.g. Intel Skylake X)
+toolchainopts = {'vectorize': False}
+
+source_urls = [
+ 'https://download.qt.io/official_releases/qt/%(version_major_minor)s/%(version)s/single/',
+ 'https://download.qt.io/archive/qt/%(version_major_minor)s/%(version)s/single/',
+ 'https://download.qt.io/new_archive/qt/%(version_major_minor)s/%(version)s/single/',
+]
+sources = ['qt-everywhere-src-%(version)s.tar.xz']
+patches = [
+ 'Qt6-6.5.2_fix_OF-Gentoo.patch',
+]
+checksums = [
+ {'qt-everywhere-src-6.5.2.tar.xz': 'cde57be663d0f875759797298bdc37a936d517c39f2013e4e6ece5e12edeed12'},
+ {'Qt6-6.5.2_fix_OF-Gentoo.patch': '62c4b1abdeac69f40fd48f5e46f470f9f9c328fdb02ab8aceb9aa1885ad8c601'},
+]
+
+builddependencies = [
+ ('binutils', '2.39'),
+ ('pkgconf', '1.9.3'),
+ ('CMake', '3.24.3'),
+ ('Ninja', '1.11.1'),
+ # deps for QtWebEngine
+ ('Bison', '3.8.2'),
+ ('flex', '2.6.4'),
+ ('gperf', '3.1'),
+ ('re2c', '3.0'),
+]
+
+dependencies = [
+ ('double-conversion', '3.2.1'),
+ ('GLib', '2.75.0'),
+ ('PCRE2', '10.40'),
+ ('libpng', '1.6.38'),
+ ('LibTIFF', '4.4.0'),
+ ('libwebp', '1.3.1'),
+ ('JasPer', '4.0.0'),
+ ('HarfBuzz', '5.3.1'),
+ ('SQLite', '3.39.4'),
+ ('graphite2', '1.3.14'),
+# ('assimp', '5.2.5'), # for Qt 3D
+ ('FFmpeg', '5.1.2'),
+ ('X11', '20221110'),
+ ('fontconfig', '2.14.1'),
+ ('zlib', '1.2.12'),
+ ('Python', '3.10.8'),
+# ('Python-bundle-PyPI', '2023.06'), # WebEngine
+ ('freetype', '2.12.1'), # WebEngine
+ ('DBus', '1.15.2'),
+ ('libevent', '2.1.12'), # WebEngine
+ ('libGLU', '9.0.2'),
+ ('libjpeg-turbo', '2.1.4'), # WebEngine
+ ('NSS', '3.85'), # WebEngine, required
+ ('snappy', '1.1.9'), # WebEngine
+ ('OpenSSL', '1.1', '', SYSTEM),
+ ('ICU', '72.1'), # WebEngine, optional
+ ('nodejs', '18.12.1'), # WebEngine, required
+ # ('gRPC', '1.52.2'), # WebEngine needs older Abseil/gRPC/protobuf
+]
+
+preconfigopts = 'sed -i "s/MultiMedia/Multimedia/g" ../qt-everywhere-src-%(version)s/qtcharts/CMakeLists.txt &&' # Typo
+preconfigopts += 'sed -i "23i set(Python3_ROOT_DIR \\$ENV{EBROOTPYTHON})" ' \
+ '../qt-everywhere-src-6.5.2/qtwebengine/src/gn/CMakeLists.txt &&'
+
+configopts = '-Wno-dev '
+configopts += '-DFEATURE_qtpdf_build=OFF ' # Requires CUPS
+configopts += '-DQT_AVOID_CMAKE_ARCHIVING_API=ON '
+configopts += '-DPython3_ROOT_DIR=$EBROOTPYTHON '
+#configopts += '-DBUILD_qtwayland=OFF ' # Does not work on CentOS 7
+# Removed from Qt6.0.0 but may be added back in the future
+# configopts += '-DBUILD_qtgamepad=OFF ' # Does not work on CentOS 7
+
+sanity_check_paths = {
+ 'files': ['bin/qmake6', 'lib/libQt6Core.%s' % SHLIB_EXT, 'lib/libQt6WebEngineCore.%s' % SHLIB_EXT],
+ 'dirs': ['include/QtCore', 'include/QtWebEngineCore'],
+}
+
+sanity_check_commands = ['qmake6 --help']
+
+moduleclass = 'devel'
diff --git a/u/UCX-CUDA/UCX-CUDA-1.14.1-GCCcore-11.3.0-CUDA-12.2.0.eb b/u/UCX-CUDA/UCX-CUDA-1.14.1-GCCcore-11.3.0-CUDA-12.2.0.eb
new file mode 100644
index 00000000..241bf5d4
--- /dev/null
+++ b/u/UCX-CUDA/UCX-CUDA-1.14.1-GCCcore-11.3.0-CUDA-12.2.0.eb
@@ -0,0 +1,51 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'EB_UCX_Plugins'
+
+name = 'UCX-CUDA'
+version = '1.14.1'
+versionsuffix = '-CUDA-%(cudaver)s'
+
+homepage = 'http://www.openucx.org/'
+description = """Unified Communication X
+An open-source production grade communication framework for data centric
+and high-performance applications
+
+This module adds the UCX CUDA support.
+"""
+
+toolchain = {'name': 'GCCcore', 'version': '11.3.0'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://github.com/openucx/ucx/releases/download/v%(version)s']
+sources = [{'filename': 'ucx-%(version)s.tar.gz', 'alt_location': 'UCX'}]
+patches = ['%(name)s-1.11.0_link_against_existing_UCX_libs.patch']
+checksums = [
+ ('457187fa020e526609ba91e7750c9941d57bd57d60d6eed317b40ad8824aca93',
+ 'baa0634cafb269a3112f626eb226bcd2ca8c9fcf0fec3b8e2a3553baad5f77aa'), # ucx-1.14.1.tar.gz
+ {'UCX-CUDA-1.11.0_link_against_existing_UCX_libs.patch':
+ '457187fa020e526609ba91e7750c9941d57bd57d60d6eed317b40ad8824aca93'},
+]
+
+builddependencies = [
+ ('binutils', '2.38'),
+ ('Autotools', '20220317'),
+ ('pkgconf', '1.8.0'),
+]
+
+dependencies = [
+ ('zlib', '1.2.12'),
+ ('UCX', '1.14.1'),
+ ('CUDA', '12.2.0', '', SYSTEM),
+ ('GDRCopy', '2.3'),
+]
+
+configopts = '--enable-optimizations --enable-cma --enable-mt --with-verbs '
+configopts += '--without-java --without-go --disable-doxygen-doc '
+
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA", "BARBORA"]:
+ configopts += '--with-xpmem --with-knem=/opt/knem-1.1.4.90mlnx1'
+
+moduleclass = 'lib'