new file: a/ADIOS2/ADIOS2-2.7.0-gompi-2020d.eb

new file: a/ANN/ANN-1.1.2-GCC-12.2.0.eb new file: c/Cgicc/Cgicc-3.2.19-GCC-12.2.0.eb new file: c/CoordgenLibs/CoordgenLibs-3.0.1-gompi-2022b.eb new file: c/c-blosc/c-blosc-1.21.0-GCC-10.2.0.eb new file: f/FastCGI/FastCGI-2.4.2-GCC-12.2.0.eb new file: g/GDB/GDB-12.1-GCCcore-11.3.0.eb new file: g/GDB/GDB-13.2-GCCcore-12.2.0.eb new file: g/GMP/GMP-6.2.1.eb new file: g/gompi/gompi-2020d.eb new file: g/gperftools/gperftools-2.10-GCCcore-12.2.0.eb new file: h/HDF5/HDF5-1.12.0-gompi-2020d.eb modified: h/hwloc/hwloc-1.11.7-GCC-10.2.0.eb new file: i/ISL/ISL-0.24-GCCcore-12.2.0.eb new file: i/ISL/ISL-0.24.eb new file: j/JsonCpp/JsonCpp-1.9.5-GCCcore-12.2.0.eb new file: k/kim-api/kim-api-2.3.0-GCCcore-11.2.0.eb modified: l/LAMMPS/LAMMPS-23Jun2022-foss-2021b-kokkos.eb new file: l/LEMON/LEMON-1.3.1-GCC-12.2.0.eb new file: m/MPC/MPC-1.2.1-GCCcore-12.2.0.eb new file: m/MPC/MPC-1.2.1.eb new file: m/MPFR/MPFR-4.1.0-GCCcore-12.2.0.eb new file: m/maeparser/maeparser-1.3.0-gompi-2022b.eb new file: m/makeinfo/makeinfo-6.8-GCCcore-12.2.0.eb new file: o/OpenBabel/OpenBabel-3.1.1-gompi-2022b.eb new file: o/OpenMPI/OpenMPI-3.1.4-GCC-10.2.0-CUDA-12.2.0.eb modified: o/OpenMPI/OpenMPI-3.1.4-GCC-10.2.0.eb new file: o/openPMD-api/openPMD-api-0.14.4-gompi-2020d.eb new file: p/PNGwriter/PNGwriter-0.7.0-GCC-10.2.0.eb new file: s/SWIG/SWIG-4.0.2-GCCcore-12.2.0.eb
2025-04-03 13:51:32 +01:00 · 2023-07-11 11:24:41 +02:00 · 2023-07-11 11:24:41 +02:00 · afe7bf8bae
commit afe7bf8bae
parent a3f6b17b56
30 changed files with 970 additions and 2 deletions
--- a/a/ADIOS2/ADIOS2-2.7.0-gompi-2020d.eb
+++ b/a/ADIOS2/ADIOS2-2.7.0-gompi-2020d.eb
@ -0,0 +1,40 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = "CMakeMake"
+
+name = "ADIOS2"
+version = "2.7.0"
+
+homepage = 'https://github.com/ornladios/ADIOS2/'
+description = """This is ADIOS2: The Adaptable Input/Output (I/O) System.
+ADIOS2 is developed as part of the United States Department of Energy's Exascale Computing 
+Project. It is a framework for scientific data I/O to publish and subscribe to data when 
+and where required.
+ADIOS2 transports data as groups of self-describing variables and attributes across different 
+media types (such as files, wide-area-networks, and remote direct memory access) using a 
+common application programming interface for all transport modes. ADIOS2 can be used on 
+supercomputers, cloud systems, and personal computers. """
+
+toolchain = {'name': 'gompi', 'version': '2020d'}
+
+source_urls = ['https://github.com/ornladios/ADIOS2/archive/refs/tags/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['4b5df1a1f92d7ff380416dec7511cfcfe3dc44da27e486ed63c3e6cffb173924']
+
+builddependencies = [('CMake', '3.20.1')]
+
+dependencies = [
+    ('HDF5', '1.12.0'),
+    ('c-blosc', '1.21.0'),
+    ('libfabric', '1.11.0'),
+]
+
+separate_build_dir = True
+
+sanity_check_paths = {
+    'files': ['bin/adios2-config', 'include/adios2.h', 'include/adios2_c.h'],
+    'dirs': ['bin', 'include', 'lib64']
+}
+
+moduleclass = 'tools'
--- a/a/ANN/ANN-1.1.2-GCC-12.2.0.eb
+++ b/a/ANN/ANN-1.1.2-GCC-12.2.0.eb
@ -0,0 +1,31 @@
+# IT4Innovations
+# LK 2022
+
+easyblock = 'MakeCp'
+
+name = 'ANN'
+version = '1.1.2'
+
+homepage = 'https://www.cs.umd.edu/~mount/ANN/'
+description = """ANN is a library written in C++, which supports data structures and algorithms 
+for both exact and approximate nearest neighbor searching in arbitrarily high dimensions."""
+
+toolchain = {'name': 'GCC', 'version': '12.2.0'}
+
+source_urls = ['https://www.cs.umd.edu/~mount/ANN/Files/%(version)s/']
+sources = ['ann_%(version)s.tar.gz']
+checksums = ['eea03f2e224b66813226d775053316675375dcec45bd263674c052d9324a49a5']
+
+buildopts = 'linux-g++'
+
+files_to_copy = [
+    (['include/ANN'], 'include'),  # stand-alone binaries
+    (['lib/libANN.a'], 'lib'),  # 7z requires 7z.so plugin in same directory
+]
+
+sanity_check_paths = {
+    'files': ['lib/libANN.a'],
+    'dirs': ['include', 'lib'],
+}
+
+moduleclass = 'lib'
--- a/c/Cgicc/Cgicc-3.2.19-GCC-12.2.0.eb
+++ b/c/Cgicc/Cgicc-3.2.19-GCC-12.2.0.eb
@ -0,0 +1,24 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'ConfigureMake'
+
+name = 'Cgicc'
+version = '3.2.19'
+
+homepage = 'https://www.gnu.org/software/cgicc/index.html'
+description = """GNU Cgicc is an ANSI C++ compliant class library that greatly simplifies the creation 
+of CGI applications for the World Wide Web """
+
+toolchain = {'name': 'GCC', 'version': '12.2.0'}
+
+source_urls = ['http://ftp.gnu.org/gnu/cgicc/']
+sources = ['cgicc-%(version)s.tar.gz']
+checksums = ['2a17b976248de03447f9e36d6ce18a80749990d8543e2dfeea09c413eb67f7f0']
+
+sanity_check_paths = {
+    'files': ['bin/cgicc-config', 'lib/libcgicc.a', 'lib/libcgicc.la', 'lib/libcgicc.so.3.2.10'],
+    'dirs': ['bin', 'include', 'lib', 'doc', 'share'],
+}
+
+moduleclass = 'bio'
--- a/c/CoordgenLibs/CoordgenLibs-3.0.1-gompi-2022b.eb
+++ b/c/CoordgenLibs/CoordgenLibs-3.0.1-gompi-2022b.eb
@ -0,0 +1,35 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'CMakeMake'
+
+name = 'CoordgenLibs'
+version = '3.0.1'
+
+homepage = 'https://github.com/schrodinger/coordgenlibs'
+description = "Schrodinger-developed 2D Coordinate Generation"
+
+toolchain = {'name': 'gompi', 'version': '2022b'}
+
+source_urls = ['https://github.com/schrodinger/coordgenlibs/archive/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['737fd081bcb8a6913aa00b375be96458fe2821a58209c98e7a7e86a64d73a900']
+
+builddependencies = [('CMake', '3.24.3')]
+
+dependencies = [
+    ('Boost', '1.81.0'),
+    ('maeparser', '1.3.0'),
+]
+
+configopts = "-Dmaeparser_DIR=$EBROOTMAEPARSER/lib/cmake"
+
+# work around compiler warning treated as error by stripping out use of -Werror
+prebuildopts = "sed -i 's/-Werror//g' CMakeFiles/coordgen.dir/flags.make && "
+
+sanity_check_paths = {
+    'files': ['lib/libcoordgen.%s' % SHLIB_EXT],
+    'dirs': ['include/coordgen', 'lib/cmake'],
+}
+
+moduleclass = 'chem'
--- a/c/c-blosc/c-blosc-1.21.0-GCC-10.2.0.eb
+++ b/c/c-blosc/c-blosc-1.21.0-GCC-10.2.0.eb
@ -0,0 +1,33 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = "CMakeMake"
+
+name = "c-blosc"
+version = "1.21.0"
+
+homepage = 'https://github.com/Blosc/c-blosc'
+description = """Blosc is a high performance compressor optimized for binary 
+data. It has been designed to transmit data to the processor cache faster than 
+the traditional, non-compressed, direct memory fetch approach via a memcpy() OS
+ call. Blosc is the first compressor (that I'm aware of) that is meant not 
+only to reduce the size of large datasets on-disk or in-memory, but also to 
+accelerate memory-bound computations.
+"""
+
+toolchain = {'name': 'GCC', 'version': '10.2.0'}
+
+source_urls = ['https://github.com/Blosc/c-blosc/archive/refs/tags/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['b0ef4fda82a1d9cbd11e0f4b9685abf14372db51703c595ecd4d76001a8b342d']
+
+builddependencies = [('CMake', '3.20.1')]
+
+separate_build_dir = True
+
+sanity_check_paths = {
+    'files': ['include/blosc.h', 'include/blosc-export.h', 'lib/libblosc.a'],
+    'dirs': ['include', 'lib']
+}
+
+moduleclass = 'tools'
--- a/f/FastCGI/FastCGI-2.4.2-GCC-12.2.0.eb
+++ b/f/FastCGI/FastCGI-2.4.2-GCC-12.2.0.eb
@ -0,0 +1,25 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'ConfigureMake'
+
+name = 'FastCGI'
+version = '2.4.2'
+
+homepage = 'https://github.com/FastCGI-Archives/fcgi2'
+description = """A High-Performance Web Server Interface """
+
+toolchain = {'name': 'GCC', 'version': '12.2.0'}
+
+source_urls = ['https://github.com/FastCGI-Archives/fcgi2/archive/refs/tags/']
+sources = ['%(version)s.tar.gz']
+checksums = ['1fe83501edfc3a7ec96bb1e69db3fd5ea1730135bd73ab152186fd0b437013bc']
+
+preconfigopts = "autoreconf -f -i && "
+
+sanity_check_paths = {
+    'files': ['bin/cgi-fcgi', 'include/fastcgi.h', 'lib/libfcgi++.a', 'lib/libfcgi.a'],
+    'dirs': ['bin', 'include', 'lib'],
+}
+
+moduleclass = 'bio'
--- a/g/GDB/GDB-12.1-GCCcore-11.3.0.eb
+++ b/g/GDB/GDB-12.1-GCCcore-11.3.0.eb
@ -0,0 +1,44 @@
+easyblock = 'ConfigureMake'
+
+name = 'GDB'
+version = '12.1'
+
+homepage = 'https://www.gnu.org/software/gdb/gdb.html'
+description = "The GNU Project Debugger"
+
+toolchain = {'name': 'GCCcore', 'version': '11.3.0'}
+
+source_urls = [GNU_SOURCE]
+sources = [SOURCELOWER_TAR_XZ]
+checksums = ['0e1793bf8f2b54d53f46dea84ccfd446f48f81b297b28c4f7fc017b818d69fed']
+
+builddependencies = [
+    ('binutils', '2.38'),
+    ('makeinfo', '6.8'),
+]
+
+dependencies = [
+    ('zlib', '1.2.12'),
+    ('libreadline', '8.1.2'),
+    ('ncurses', '6.3'),
+    ('expat', '2.4.8'),
+    ('Python', '3.10.4'),
+    ('ISL', '0.24'),
+    ('MPC', '1.2.1'),
+]
+
+preconfigopts = "mkdir obj && cd obj && "
+configure_cmd_prefix = '../'
+prebuildopts = "cd obj && "
+preinstallopts = prebuildopts
+
+configopts = '--with-system-zlib --with-system-readline --with-expat=$EBROOTEXPAT '
+configopts += '--with-python=$EBROOTPYTHON/bin/python --with-isl=$EBROOTISL --with-mpc=$EBROOTMPC '
+configopts += '--enable-tui --enable-plugins --disable-install-libbfd '
+
+sanity_check_paths = {
+    'files': ['bin/gdb', 'bin/gdbserver'],
+    'dirs': [],
+}
+
+moduleclass = 'debugger'
--- a/g/GDB/GDB-13.2-GCCcore-12.2.0.eb
+++ b/g/GDB/GDB-13.2-GCCcore-12.2.0.eb
@ -0,0 +1,47 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'ConfigureMake'
+
+name = 'GDB'
+version = '13.2'
+
+homepage = 'https://www.gnu.org/software/gdb/gdb.html'
+description = "The GNU Project Debugger"
+
+toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
+
+source_urls = [GNU_SOURCE]
+sources = [SOURCELOWER_TAR_XZ]
+checksums = ['fd5bebb7be1833abdb6e023c2f498a354498281df9d05523d8915babeb893f0a']
+
+builddependencies = [
+    ('binutils', '2.39'),
+    ('makeinfo', '6.8'),
+]
+
+dependencies = [
+    ('zlib', '1.2.12'),
+    ('libreadline', '8.2'),
+    ('ncurses', '6.3'),
+    ('expat', '2.4.9'),
+    ('Python', '3.10.8'),
+    ('ISL', '0.24'),
+    ('MPC', '1.2.1'),
+]
+
+preconfigopts = "mkdir obj && cd obj && "
+configure_cmd_prefix = '../'
+prebuildopts = "cd obj && "
+preinstallopts = prebuildopts
+
+configopts = '--with-system-zlib --with-system-readline --with-expat=$EBROOTEXPAT '
+configopts += '--with-python=$EBROOTPYTHON/bin/python --with-isl=$EBROOTISL --with-mpc=$EBROOTMPC '
+configopts += '--enable-tui --enable-plugins --disable-install-libbfd '
+
+sanity_check_paths = {
+    'files': ['bin/gdb', 'bin/gdbserver'],
+    'dirs': [],
+}
+
+moduleclass = 'debugger'
--- a/g/GMP/GMP-6.2.1.eb
+++ b/g/GMP/GMP-6.2.1.eb
@ -0,0 +1,34 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'ConfigureMake'
+
+name = 'GMP'
+version = '6.2.1'
+
+homepage = 'http://gmplib.org/'
+description = """GMP is a free library for arbitrary precision arithmetic,
+operating on signed integers, rational numbers, and floating point numbers. """
+
+toolchain = SYSTEM
+toolchainopts = {'pic': True, 'precise': True}
+
+sources = [SOURCELOWER_TAR_BZ2]
+source_urls = ['http://ftp.gnu.org/gnu/gmp']
+checksums = ['eae9326beb4158c386e39a356818031bd28f3124cf915f8c5b1dc4c7a36b4d7c']
+
+builddependencies = [
+    ('Autotools', '20150215'),
+]
+
+# enable C++ interface
+configopts = '--enable-cxx'
+
+runtest = 'check'
+
+sanity_check_paths = {
+    'files': ['lib/libgmp.%s' % SHLIB_EXT, 'include/gmp.h'],
+    'dirs': [],
+}
+
+moduleclass = 'math'
--- a/g/gompi/gompi-2020d.eb
+++ b/g/gompi/gompi-2020d.eb
@ -0,0 +1,23 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = "Toolchain"
+
+name = 'gompi'
+version = '2020d'
+
+homepage = '(none)'
+description = """GNU Compiler Collection (GCC) based local_compiler toolchain,
+ including OpenMPI for MPI support."""
+
+toolchain = SYSTEM
+
+local_gccver = '10.2.0'
+
+# local_compiler toolchain dependencies
+dependencies = [
+    ('GCC', local_gccver),  # includes both GCC and local_binutils
+    ('OpenMPI', '3.1.4', '', ('GCC', local_gccver)),
+]
+
+moduleclass = 'toolchain'
--- a/g/gperftools/gperftools-2.10-GCCcore-12.2.0.eb
+++ b/g/gperftools/gperftools-2.10-GCCcore-12.2.0.eb
@ -0,0 +1,41 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'ConfigureMake'
+
+name = 'gperftools'
+version = '2.10'
+
+homepage = 'https://github.com/gperftools/gperftools'
+description = """
+gperftools is a collection of a high-performance multi-threaded malloc()
+implementation, plus some pretty nifty performance analysis tools.
+Includes TCMalloc, heap-checker, heap-profiler and cpu-profiler.
+"""
+
+toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
+
+github_account = 'gperftools'
+source_urls = [GITHUB_SOURCE]
+sources = [SOURCE_TAR_GZ]
+checksums = ['b0dcfe3aca1a8355955f4b415ede43530e3bb91953b6ffdd75c45891070fe0f1']
+
+builddependencies = [
+    ('Autotools', '20220317'),
+    ('binutils', '2.39'),
+]
+
+dependencies = [
+    ('libunwind', '1.6.2'),
+]
+
+preconfigopts = "autoreconf -f -i && "
+configopts = '--enable-libunwind'
+
+sanity_check_paths = {
+    'files': ['bin/pprof', 'lib/libprofiler.a', 'lib/libprofiler.%s' % SHLIB_EXT,
+              'lib/libtcmalloc.a', 'lib/libtcmalloc.%s' % SHLIB_EXT],
+    'dirs': ['include'],
+}
+
+moduleclass = 'tools'
--- a/h/HDF5/HDF5-1.12.0-gompi-2020d.eb
+++ b/h/HDF5/HDF5-1.12.0-gompi-2020d.eb
@ -0,0 +1,28 @@
+# IT4Innoivations
+# LK 2023
+
+name = 'HDF5'
+version = '1.12.0'
+
+homepage = 'https://portal.hdfgroup.org/display/support'
+description = """HDF5 is a data model, library, and file format for storing and managing data.
+ It supports an unlimited variety of datatypes, and is designed for flexible
+ and efficient I/O and for high volume and complex data."""
+
+toolchain = {'name': 'gompi', 'version': '2020d'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   toolchainopts = {'optarch': 'march=core-avx2', 'pic': True, 'usempi': True}
+else:
+   toolchainopts = {'pic': True, 'usempi': True}
+
+source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['a62dcb276658cb78e6795dd29bf926ed7a9bc4edf6e77025cd2c689a8f97c17a']
+
+dependencies = [
+    ('zlib', '1.2.11'),
+    ('Szip', '2.1.1'),
+]
+
+moduleclass = 'data'
--- a/h/hwloc/hwloc-1.11.7-GCC-10.2.0.eb
+++ b/h/hwloc/hwloc-1.11.7-GCC-10.2.0.eb
@ -19,6 +19,7 @@ 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]
+checksums = ['ac16bed9cdd3c63bca1fe1ac3de522a1376b1487c4fc85b7b19592e28fd98e26']

 dependencies = [
   ('numactl', '2.0.13'),
--- a/i/ISL/ISL-0.24-GCCcore-12.2.0.eb
+++ b/i/ISL/ISL-0.24-GCCcore-12.2.0.eb
@ -0,0 +1,26 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'ConfigureMake'
+
+name = 'ISL'
+version = '0.24'
+
+homepage = 'http://isl.gforge.inria.fr/'
+description = "isl is a library for manipulating sets and relations of integer points bounded by linear constraints."
+
+toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
+
+source_urls = ['http://isl.gforge.inria.fr/']
+sources = [SOURCELOWER_TAR_BZ2]
+checksums = ['fcf78dd9656c10eb8cf9fbd5f59a0b6b01386205fe1934b3b287a0a1898145c0']
+
+builddependencies = [('binutils', '2.39')]
+dependencies = [('GMP', '6.2.1')]
+
+sanity_check_paths = {
+    'files': ['lib/libisl.%s' % SHLIB_EXT, 'lib/libisl.a'],
+    'dirs': ['include/isl']
+}
+
+moduleclass = 'math'
--- a/i/ISL/ISL-0.24.eb
+++ b/i/ISL/ISL-0.24.eb
@ -0,0 +1,25 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'ConfigureMake'
+
+name = 'ISL'
+version = '0.24'
+
+homepage = 'http://isl.gforge.inria.fr/'
+description = """isl is a library for manipulating sets and relations of integer points bounded by linear constraints."""
+
+toolchain = SYSTEM
+
+source_urls = ['http://isl.gforge.inria.fr/']
+sources = [SOURCELOWER_TAR_BZ2]
+checksums = ['fcf78dd9656c10eb8cf9fbd5f59a0b6b01386205fe1934b3b287a0a1898145c0']
+
+dependencies = [('GMP', '6.2.1')]
+
+sanity_check_paths = {
+    'files': ['lib/libisl.%s' % SHLIB_EXT, 'lib/libisl.a'],
+    'dirs': ['include/isl']
+}
+
+moduleclass = 'math'
--- a/j/JsonCpp/JsonCpp-1.9.5-GCCcore-12.2.0.eb
+++ b/j/JsonCpp/JsonCpp-1.9.5-GCCcore-12.2.0.eb
@ -0,0 +1,32 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = "CMakeNinja"
+
+name = 'JsonCpp'
+version = '1.9.5'
+
+homepage = 'https://open-source-parsers.github.io/jsoncpp-docs/doxygen/index.html'
+description = """ JsonCpp is a C++ library that allows manipulating JSON values,
+ including serialization and deserialization to and from strings. It can also preserve existing comment in
+ unserialization/serialization steps, making it a convenient format to store user input files. """
+
+toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
+
+source_urls = ['https://github.com/open-source-parsers/jsoncpp/archive']
+sources = ['%(version)s.tar.gz']
+checksums = ['f409856e5920c18d0c2fb85276e24ee607d2a09b5e7d5f0a371368903c275da2']
+
+builddependencies = [
+    ('CMake', '3.24.3'),
+    ('Ninja', '1.11.1'),
+    ('pkgconf', '1.9.3'),
+    ('binutils', '2.39'),
+]
+
+sanity_check_paths = {
+    'files': ['include/json/json.h', 'lib/libjsoncpp.%s' % SHLIB_EXT],
+    'dirs': [],
+}
+
+moduleclass = 'lib'
--- a/k/kim-api/kim-api-2.3.0-GCCcore-11.2.0.eb
+++ b/k/kim-api/kim-api-2.3.0-GCCcore-11.2.0.eb
@ -0,0 +1,49 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'CMakeMake'
+
+name = 'kim-api'
+version = '2.3.0'
+
+homepage = 'https://openkim.org/'
+description = """Open Knowledgebase of Interatomic Models.
+
+KIM is an API and OpenKIM is a collection of interatomic models (potentials) for
+atomistic simulations.  This is a library that can be used by simulation programs
+to get access to the models in the OpenKIM database.
+
+This EasyBuild only installs the API, the models can be installed with the
+package openkim-models, or the user can install them manually by running
+    kim-api-collections-management install user MODELNAME
+or
+    kim-api-collections-management install user OpenKIM
+to install them all.
+ """
+
+toolchain = {'name': 'GCCcore', 'version': '11.2.0'}
+
+source_urls = ['https://s3.openkim.org/kim-api/']
+sources = ['%(name)s-%(version)s.txz']
+checksums = ['93673bb8fbc0625791f2ee67915d1672793366d10cabc63e373196862c14f991']
+
+builddependencies = [('binutils', '2.37')]
+
+dependencies = [
+    ('CMake', '3.22.1'),  # Also needed to install models, thus not just a builddependency.
+]
+
+parallel = 1
+separate_build_dir = True
+build_type = 'Release'
+
+modextravars = {
+    'KIM_API_CMAKE_PREFIX_DIR': '%(installdir)s/lib64'
+}
+
+sanity_check_paths = {
+    'files': ['bin/kim-api-collections-management', 'lib64/libkim-api.%s' % SHLIB_EXT],
+    'dirs': []
+}
+
+moduleclass = 'chem'
--- a/l/LAMMPS/LAMMPS-23Jun2022-foss-2021b-kokkos.eb
+++ b/l/LAMMPS/LAMMPS-23Jun2022-foss-2021b-kokkos.eb
@ -18,7 +18,12 @@ functionality.
 """

 toolchain = {'name': 'foss', 'version': '2021b'}
-toolchainopts = {'openmp': True, 'usempi': True}
+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]
--- a/l/LEMON/LEMON-1.3.1-GCC-12.2.0.eb
+++ b/l/LEMON/LEMON-1.3.1-GCC-12.2.0.eb
@ -0,0 +1,35 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'CMakeMake'
+
+name = 'LEMON'
+version = '1.3.1'
+
+homepage = 'https://lemon.cs.elte.hu'
+description = """ LEMON stands for Library for Efficient Modeling and Optimization in Networks.
+ It is a C++ template library providing efficient implementations of common data structures and algorithms
+ with focus on combinatorial optimization tasks connected mainly with graphs and networks. """
+
+toolchain = {'name': 'GCC', 'version': '12.2.0'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://lemon.cs.elte.hu/pub/sources/']
+sources = ['%(namelower)s-%(version)s.tar.gz']
+checksums = ['71b7c725f4c0b4a8ccb92eb87b208701586cf7a96156ebd821ca3ed855bad3c8']
+
+builddependencies = [('CMake', '3.24.3')]
+
+separate_build_dir = True
+
+configopts = ['', '-DBUILD_SHARED_LIBS=TRUE']
+
+runtest = 'check'
+
+sanity_check_paths = {
+    'files': ['bin/%s' % x for x in ['dimacs-solver', 'dimacs-to-lgf', 'lemon-0.x-to-1.x.sh', 'lgf-gen']] +
+             ['lib/libemon.a', 'lib/libemon.%s' % SHLIB_EXT],
+    'dirs': ['include/lemon'],
+}
+
+moduleclass = 'lib'
--- a/m/MPC/MPC-1.2.1-GCCcore-12.2.0.eb
+++ b/m/MPC/MPC-1.2.1-GCCcore-12.2.0.eb
@ -0,0 +1,38 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'ConfigureMake'
+
+name = 'MPC'
+version = '1.2.1'
+
+homepage = 'http://www.multiprecision.org/'
+description = """Gnu Mpc is a C library for the arithmetic of
+ complex numbers with arbitrarily high precision and correct
+ rounding of the result. It extends the principles of the IEEE-754
+ standard for fixed precision real floating point numbers to
+ complex numbers, providing well-defined semantics for every
+ operation. At the same time, speed of operation at high precision
+ is a major design goal."""
+
+toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
+
+source_urls = ['https://ftpmirror.gnu.org/gnu/mpc/']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['17503d2c395dfcf106b622dc142683c1199431d095367c6aacba6eec30340459']
+
+builddependencies = [('binutils', '2.39')]
+
+dependencies = [
+    ('GMP', '6.2.1'),
+    ('MPFR', '4.1.0'),
+]
+
+runtest = 'check'
+
+sanity_check_paths = {
+    'files': ['lib/libmpc.%s' % SHLIB_EXT, 'include/mpc.h'],
+    'dirs': []
+}
+
+moduleclass = 'math'
--- a/m/MPC/MPC-1.2.1.eb
+++ b/m/MPC/MPC-1.2.1.eb
@ -0,0 +1,36 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'ConfigureMake'
+
+name = 'MPC'
+version = '1.2.1'
+
+homepage = 'http://www.multiprecision.org/'
+description = """Gnu Mpc is a C library for the arithmetic of
+ local_complex numbers with arbitrarily high precision and correct
+ rounding of the result. It extends the principles of the IEEE-754
+ standard for fixed precision real floating point numbers to
+ local_complex numbers, providing well-defined semantics for every
+ operation. At the same time, speed of operation at high precision
+ is a major design goal."""
+
+toolchain = SYSTEM
+
+source_urls = ['http://www.multiprecision.org/mpc/download/']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['17503d2c395dfcf106b622dc142683c1199431d095367c6aacba6eec30340459']
+
+dependencies = [
+     ('GMP', '6.2.1'),
+#     ('MPFR', '3.1.5')
+]
+
+runtest = 'check'
+
+sanity_check_paths = {
+    'files': ['lib/libmpc.%s' % SHLIB_EXT, 'include/mpc.h'],
+    'dirs': []
+}
+
+moduleclass = 'math'
--- a/m/MPFR/MPFR-4.1.0-GCCcore-12.2.0.eb
+++ b/m/MPFR/MPFR-4.1.0-GCCcore-12.2.0.eb
@ -0,0 +1,42 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'ConfigureMake'
+
+name = 'MPFR'
+version = '4.1.0'
+
+homepage = 'https://www.mpfr.org'
+
+description = """
+ The MPFR library is a C library for multiple-precision floating-point
+ computations with correct rounding.
+"""
+
+toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
+
+source_urls = ['https://www.mpfr.org/mpfr-%(version)s/']
+sources = [SOURCELOWER_TAR_BZ2]
+checksums = ['feced2d430dd5a97805fa289fed3fc8ff2b094c02d05287fd6133e7f1f0ec926']
+
+builddependencies = [
+    ('binutils', '2.39'),
+]
+
+dependencies = [
+    ('GMP', '6.2.1'),
+]
+
+runtest = 'check'
+
+# copy libmpfr.so* to <installdir>/lib to make sure that it  is picked up by tests
+# when EasyBuild is configured with --rpath, and clean up afterwards (let 'make install' do its job)
+pretestopts = "mkdir -p %%(installdir)s/lib && cp -a src/.libs/libmpfr.%s* %%(installdir)s/lib && " % SHLIB_EXT
+testopts = " && rm -r %(installdir)s/lib"
+
+sanity_check_paths = {
+    'files': ['lib/libmpfr.%s' % SHLIB_EXT, 'include/mpfr.h'],
+    'dirs': [],
+}
+
+moduleclass = 'math'
--- a/m/maeparser/maeparser-1.3.0-gompi-2022b.eb
+++ b/m/maeparser/maeparser-1.3.0-gompi-2022b.eb
@ -0,0 +1,29 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'CMakeMake'
+
+name = 'maeparser'
+version = '1.3.0'
+
+homepage = 'https://github.com/schrodinger/maeparser'
+description = "maeparser is a parser for Schrodinger Maestro files."
+
+toolchain = {'name': 'gompi', 'version': '2022b'}
+
+source_urls = ['https://github.com/schrodinger/maeparser/archive/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['fa8f9336de1e5d1cabec29a6da04547b1fb040bb32ba511ff30b4a14097c751c']
+
+builddependencies = [
+    ('CMake', '3.24.3'),
+]
+
+dependencies = [('Boost', '1.81.0')]
+
+sanity_check_paths = {
+    'files': ['lib/libmaeparser.%s' % SHLIB_EXT],
+    'dirs': ['include/maeparser', 'lib/cmake'],
+}
+
+moduleclass = 'tools'
--- a/m/makeinfo/makeinfo-6.8-GCCcore-12.2.0.eb
+++ b/m/makeinfo/makeinfo-6.8-GCCcore-12.2.0.eb
@ -0,0 +1,28 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'ConfigureMake'
+
+name = 'makeinfo'
+version = '6.8'
+
+homepage = 'https://www.gnu.org/software/texinfo/'
+description = """makeinfo is part of the Texinfo project, the official documentation format of the GNU project."""
+
+toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
+
+source_urls = ['https://ftpmirror.gnu.org/gnu/texinfo']
+sources = ['texinfo-%(version)s.tar.xz']
+checksums = ['8eb753ed28bca21f8f56c1a180362aed789229bd62fff58bf8368e9beb59fec4']
+
+builddependencies = [('binutils', '2.39')]
+dependencies = [('Perl', '5.36.0')]
+
+sanity_check_paths = {
+    'files': ['bin/makeinfo'],
+    'dirs': ['share'],
+}
+
+sanity_check_commands = ["makeinfo --help"]
+
+moduleclass = 'devel'
--- a/o/OpenBabel/OpenBabel-3.1.1-gompi-2022b.eb
+++ b/o/OpenBabel/OpenBabel-3.1.1-gompi-2022b.eb
@ -0,0 +1,52 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = "CMakeMake"
+
+name = 'OpenBabel'
+version = '3.1.1'
+
+homepage = 'https://openbabel.org'
+description = """Open Babel is a chemical toolbox designed to speak the many
+ languages of chemical data. It's an open, collaborative project allowing anyone
+ to search, convert, analyze, or store data from molecular modeling, chemistry,
+ solid-state materials, biochemistry, or related areas."""
+
+toolchain = {'name': 'gompi', 'version': '2022b'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+	toolchainopts = {'optarch': 'march=core-avx2'}
+else:
+	toolchainopts = {'optarch': False}
+
+source_urls = [GITHUB_LOWER_SOURCE]
+sources = ['%%(namelower)s-%s.tar.gz' % version.replace('.', '-')]
+checksums = ['c97023ac6300d26176c97d4ef39957f06e68848d64f1a04b0b284ccff2744f02']
+
+builddependencies = [
+    ('CMake', '3.24.3'),
+]
+dependencies = [
+    ('zlib', '1.2.12'),
+    ('libxml2', '2.10.3'),
+    ('Eigen', '3.4.0'),
+    ('RapidJSON', '1.1.0'),
+    ('cairo', '1.17.4'),  # optional: for .png output
+    ('Boost', '1.81.0'),
+    ('maeparser', '1.3.0'),
+    ('CoordgenLibs', '3.0.1'),
+]
+
+configopts = '-DBoost_INCLUDE_DIR=$EBROOTBOOST/include -DBoost_LIBRARY_DIR_RELEASE=$EBROOTBOOST/lib '
+configopts += '-DENABLE_OPENMP=ON '
+
+# OpenBabel-3.1.1 creates directories named 3.1.0, which leads to BABEL_LIBDIR and BABEL_DATDIR
+# (set in the easyblock) having invalid values.  Work around this with some symlinks.
+postinstallcmds = [
+    'ln -s %(installdir)s/lib/openbabel/3.1.0 %(installdir)s/lib/openbabel/%(version)s',
+    'ln -s %(installdir)s/share/openbabel/3.1.0 %(installdir)s/share/openbabel/%(version)s',
+]
+
+runtest = 'test'
+
+moduleclass = 'chem'
--- a/o/OpenMPI/OpenMPI-3.1.4-GCC-10.2.0-CUDA-12.2.0.eb
+++ b/o/OpenMPI/OpenMPI-3.1.4-GCC-10.2.0-CUDA-12.2.0.eb
@ -0,0 +1,58 @@
+# IT4Innovations
+# LK 2023
+
+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'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   toolchainopts = {'optarch': 'march=core-avx2'}
+
+source_urls = [
+    'http://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['a7c34ad052ea8201ed9e7389994069fe6996403beabdd2d711caf0532808156c']
+
+dependencies = [
+    ('hwloc', '1.11.7'),
+    ('zlib', '1.2.11'),
+    ('libxml2', '2.9.10'),
+    ('UCX', '1.9.0'),
+    ('CUDA', '12.0.0', '', True)
+]
+
+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
+configopts += '--with-cuda=$EBROOTCUDACORE '
+
+osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')]
+
+local_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 local_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/o/OpenMPI/OpenMPI-3.1.4-GCC-10.2.0.eb
+++ b/o/OpenMPI/OpenMPI-3.1.4-GCC-10.2.0.eb
@ -45,8 +45,8 @@ sanity_check_paths = {
                        "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',
+                'OMPI_MCA_btl_openib_warn_no_device_params_found': '0',
                }

 moduleclass = 'mpi'
--- a/o/openPMD-api/openPMD-api-0.14.4-gompi-2020d.eb
+++ b/o/openPMD-api/openPMD-api-0.14.4-gompi-2020d.eb
@ -0,0 +1,40 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = "CMakeMake"
+
+name = "openPMD-api"
+version = "0.14.4"
+
+homepage = 'https://github.com/openPMD/openPMD-api'
+description = """openPMD is an open meta-data schema that provides meaning and self-description 
+for data sets in science and engineering. See the openPMD standard for details of this schema.
+This library provides a reference API for openPMD data handling. Since openPMD is a schema 
+(or markup) on top of portable, hierarchical file formats, this library implements various 
+backends such as HDF5, ADIOS2 and JSON. Writing & reading through those backends and their 
+associated files are supported for serial and MPI-parallel workflows.
+"""
+
+toolchain = {'name': 'gompi', 'version': '2020d'}
+
+source_urls = ['https://github.com/openPMD/openPMD-api/archive/refs/tags/']
+sources = ['%(version)s.tar.gz']
+checksums = ['42b7bcd043e772d63f0fe0e5e70da411f001db10096d5b8be797ffc88e786379']
+
+builddependencies = [('CMake', '3.20.1')]
+
+dependencies = [
+    ('HDF5', '1.12.0'),
+    ('ADIOS2', '2.7.0'),
+]
+
+configopts = '-DopenPMD_USE_ADIOS2=ON -DopenPMD_USE_HDF5=ON '
+
+separate_build_dir = True
+
+sanity_check_paths = {
+    'files': ['bin/openpmd-ls', 'bin/openpmd-pipe', 'lib/libopenPMD.so'],
+    'dirs': ['bin', 'include', 'lib64']
+}
+
+moduleclass = 'tools'
--- a/p/PNGwriter/PNGwriter-0.7.0-GCC-10.2.0.eb
+++ b/p/PNGwriter/PNGwriter-0.7.0-GCC-10.2.0.eb
@ -0,0 +1,40 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = "CMakeMake"
+
+name = "PNGwriter"
+version = "0.7.0"
+
+homepage = 'https://github.com/pngwriter/pngwriter/'
+description = """PNGwriter is a very easy to use open source graphics library 
+that uses PNG as its output format. The interface has been designed to be as 
+simple and intuitive as possible. It supports plotting and reading pixels in 
+the RGB (red, green, blue), HSV (hue, saturation, value/brightness) and CMYK 
+(cyan, magenta, yellow, black) colour spaces, basic shapes, scaling, bilinear 
+interpolation, full TrueType antialiased and rotated text support, bezier 
+curves, opening existing PNG images and more. Documentation in English 
+(and Spanish up to v0.5.4). Runs under Linux, Unix, Mac OS X and Windows. 
+Requires libpng and optionally FreeType2 for the text support."""
+
+toolchain = {'name': 'GCC', 'version': '10.2.0'}
+
+source_urls = ['https://github.com/pngwriter/pngwriter/archive/refs/tags/']
+sources = ['%(version)s.tar.gz']
+checksums = ['82d46eef109f434f95eba9cf5908710ae4e75f575fd3858178ad06e800152825']
+
+builddependencies = [('CMake', '3.20.1')]
+
+dependencies = [
+    ('freetype', '2.10.3'),
+    ('libpng', '1.6.37'),
+]
+
+separate_build_dir = True
+
+sanity_check_paths = {
+    'files': ['include/pngwriter.h', 'lib/libPNGwriter.a'],
+    'dirs': ['include', 'lib']
+}
+
+moduleclass = 'lib'
--- a/s/SWIG/SWIG-4.0.2-GCCcore-12.2.0.eb
+++ b/s/SWIG/SWIG-4.0.2-GCCcore-12.2.0.eb
@ -0,0 +1,27 @@
+# IT4Innovations
+# LK 2023
+
+name = 'SWIG'
+version = '4.0.2'
+
+homepage = 'http://www.swig.org/'
+description = """SWIG is a software development tool that connects programs written in C and C++ with
+ a variety of high-level programming languages."""
+
+toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
+toolchainopts = {'pic': True}
+
+source_urls = [SOURCEFORGE_SOURCE]
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['d53be9730d8d58a16bf0cbd1f8ac0c0c3e1090573168bfa151b01eb47fa906fc']
+
+builddependencies = [('binutils', '2.39')]
+
+dependencies = [
+    ('zlib', '1.2.12'),
+    ('PCRE', '8.45'),
+]
+
+configopts = '--without-alllang --with-boost=no'
+
+moduleclass = 'devel'