new file: d/DFTB+/DFTB+-24.1-foss-2023a-TB.eb

new file:   h/HDF5/HDF5-1.14.5-gompi-2024a.eb
	new file:   h/HyperQueue/HyperQueue-0.21.1.eb
	new file:   j/JasPer/JasPer-4.2.4-GCCcore-13.3.0.eb
	new file:   n/netCDF-Fortran/netCDF-Fortran-4.6.1-gompi-2024a.eb
	new file:   n/netCDF/netCDF-4.9.2-gompi-2024a.eb

d/DFTB+/DFTB+-24.1-foss-2023a-TB.eb

@@ -0,0 +1,104 @@
+# IT4Innovations
+# PH 2025
+
+easyblock = 'CMakeMake'
+
+name = 'DFTB+'
+version = '24.1'
+versionsuffix = '-TB'
+
+homepage = 'https://www.dftb-plus.info'
+description = """DFTB+ is a fast and efficient versatile quantum mechanical simulation package.
+It is based on the Density Functional Tight Binding (DFTB) method, containing
+almost all of the useful extensions which have been developed for the DFTB
+framework so far.  Using DFTB+ you can carry out quantum mechanical simulations
+like with ab-initio density functional theory based packages, but in an
+approximate way gaining typically around two order of magnitude in speed."""
+
+toolchain = {'name': 'foss', 'version': '2023a'}
+
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+    toolchainopts = {'usempi': True, 'openmp': True, 'pic': True, 'lowopt': True, 'optarch': 'march=core-avx2'}
+else:
+    toolchainopts = {'usempi': True, 'openmp': True, 'pic': True}
+
+_external_dir = '%%(builddir)s/dftbplus-%%(version)s/external/%s/origin/'
+_external_extract = 'mkdir -p %s && tar -C %s' % (_external_dir, _external_dir)
+_external_extract += ' --strip-components=1 -xzf %%s'
+
+source_urls = ['https://github.com/dftbplus/dftbplus/releases/download/%(version)s']
+sources = [
+    'dftbplus-%(version)s.tar.xz',
+    {
+        # Slater-Koster (slakos) data for testing
+        'source_urls': ['https://github.com/dftbplus/testparams/archive'],
+        'download_filename': 'fbe3d62127d86bd8e49ad25a1e5793e6a095e8e7.tar.gz',
+        'filename': 'slakos-data-%(version)s.tar.gz',
+        'extract_cmd': _external_extract % ('slakos', 'slakos'),
+    },
+    {
+        # GBSA (gbsa) data for testing
+        'source_urls': ['https://github.com/grimme-lab/gbsa-parameters/archive'],
+        'download_filename': '6836c4d997e4135e418cfbe273c96b1a3adb13e2.tar.gz',
+        'filename': 'gbsa-data-%(version)s.tar.gz',
+        'extract_cmd': _external_extract % ('gbsa', 'gbsa'),
+    },
+]
+checksums = [
+    {'dftbplus-24.1.tar.xz': '3bc405d1ab834b6b145ca671fb44565ec50a6f576e9e18e7a1ae2c613a311321'},
+    {'slakos-data-24.1.tar.gz': '78a0494c2ff9216d6a9199ba07d632b18b809e0198f43905c044b5748bde488d'},
+    {'gbsa-data-24.1.tar.gz': 'd464f9f7b1883d1353b433d0c7eae2f5606af092d9b51d38e9ed15e072610a79'},
+]
+
+builddependencies = [
+    ('CMake', '3.26.3'),
+    ('pkgconf', '1.9.5'),
+    ('git', '2.41.0', '-nodocs'),
+]
+
+dependencies = [
+    ('Python', '3.11.3'),
+    ('tblite', '0.3.0'),
+    ('SciPy-bundle', '2023.07'),
+    ('dftd4', '3.7.0'),
+    ('ELSI', '2.11.0', '-PEXSI'),
+    ('libmbd', '0.12.6'),
+]
+
+# Prefer dependencies from EB than bundled sources
+configopts = '-DHYBRID_CONFIG_METHODS="Find;Submodule;Fetch" '
+configopts += '-DWITH_MPI=1 -DWITH_OMP=1 -DWITH_SDFTD3=1 -DWITH_ELSI=1 -DWITH_MBD=1 -DWITH_UNIT_TESTS=1 '
+configopts += '-DBUILD_SHARED_LIBS=1 -DWITH_API=1 -DWITH_PYTHON=0 '  # Python bindings installed as extension
+configopts += '-DSCALAPACK_LIBRARY="$LIBSCALAPACK" '
+configopts += ' -DWITH_TBLITE=1 '
+
+runtest = 'test'
+
+exts_defaultclass = 'PythonPackage'
+exts_default_options = {
+    'download_dep_fail': True,
+    'use_pip': True,
+    'runtest': False,
+}
+exts_list = [
+    ('dptools', version, {
+        'source_tmpl': 'dftbplus-%(version)s.tar.xz',
+        'source_urls': ['https://github.com/dftbplus/dftbplus/releases/download/%(version)s'],
+        'start_dir': 'tools/dptools',
+        'checksums': ['3bc405d1ab834b6b145ca671fb44565ec50a6f576e9e18e7a1ae2c613a311321'],
+    }),
+]
+
+sanity_check_paths = {
+    'files': ['bin/' + x for x in ['dftb+', 'dp_bands', 'dp_dos', 'gen2cif', 'gen2xyz', 'makecube',
+                                   'modes', 'repeatgen', 'straingen', 'waveplot', 'xyz2gen']] +
+             ['lib/libdftbplus.%s' % SHLIB_EXT, 'lib/libmpifx.%s' % SHLIB_EXT],
+    'dirs': ['include/dftbplus', 'lib/cmake', 'lib/pkgconfig', 'lib/python%(pyshortver)s/site-packages']
+}
+
+sanity_check_commands = ["python -c 'import dptools'"]
+
+modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
+
+moduleclass = 'phys'

h/HDF5/HDF5-1.14.5-gompi-2024a.eb

@@ -0,0 +1,36 @@
+# IT4Innovations
+# PH 2025
+
+name = 'HDF5'
+# Note: Odd minor releases are only RCs and should not be used.
+version = '1.14.5'
+
+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': '2024a'}
+import os
+# core-avx2 is required due to a but in fortran compiler
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+    toolchainopts = {'pic': True, 'usempi': True, 'optarch': 'march=core-avx2'}
+else:
+    toolchainopts = {'pic': True, 'usempi': True}
+#toolchainopts = {'pic': True, 'usempi': True}
+
+source_urls = ['https://github.com/HDFGroup/hdf5/archive']
+sources = ['hdf5_%(version)s.tar.gz']
+checksums = ['c83996dc79080a34e7b5244a1d5ea076abfd642ec12d7c25388e2fdd81d26350']
+
+dependencies = [
+    ('zlib', '1.3.1'),
+    ('Szip', '2.1.1'),
+]
+
+postinstallcmds = [
+    'sed -i -r "s, -I[^[:space:]]+H5FDsubfiling , -I%(installdir)s/include ,g" %(installdir)s/bin/h5c++',
+    'sed -i -r "s, -I[^[:space:]]+H5FDsubfiling , -I%(installdir)s/include ,g" %(installdir)s/bin/h5pcc',
+]
+
+moduleclass = 'data'

h/HyperQueue/HyperQueue-0.21.1.eb

@@ -0,0 +1,28 @@
+# IT4Innovations
+# PH 2025
+
+easyblock = 'PackedBinary'
+
+name = 'HyperQueue'
+version = '0.21.1'
+
+homepage = 'https://it4innovations.github.io/hyperqueue/'
+description = """HyperQueue lets you build a computation plan consisting of a large amount of tasks
+ and then execute it transparently over a system like SLURM/PBS. It dynamically groups jobs into SLURM/PBS jobs
+ and distributes them to fully utilize allocated notes.
+ You thus do not have to manually aggregate your tasks into SLURM/PBS jobs."""
+
+toolchain = SYSTEM
+
+source_urls = ['https://github.com/It4innovations/hyperqueue/releases/download/v%(version)s/']
+sources = ['hq-v%(version)s-linux-x64.tar.gz']
+checksums = ['79ee3b84914eff338f43ccb32fffad05b041cc2f2237da3588e448a26bc88684']
+
+sanity_check_paths = {
+    'files': ['hq'],
+    'dirs': [],
+}
+
+sanity_check_commands = ['hq --version']
+
+moduleclass = 'devel'

j/JasPer/JasPer-4.2.4-GCCcore-13.3.0.eb

@@ -0,0 +1,43 @@
+# IT4Innovations
+# PH 2025
+
+easyblock = 'CMakeMake'
+
+name = 'JasPer'
+version = '4.2.4'
+
+homepage = 'https://www.ece.uvic.ca/~frodo/jasper/'
+
+description = """
+ The JasPer Project is an open-source initiative to provide a free
+ software-based reference implementation of the codec specified in
+ the JPEG-2000 Part-1 standard.
+"""
+
+toolchain = {'name': 'GCCcore', 'version': '13.3.0'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+    toolchainopts = {'pic': True, 'optarch': 'march=core-avx2'}
+else:
+    toolchainopts = {'pic': True}
+
+github_account = 'jasper-software'
+source_urls = [GITHUB_SOURCE]
+sources = ['version-%(version)s.tar.gz']
+checksums = ['23a3d58cdeacf3abdf9fa1d81dcefee58da6ab330940790c0f27019703bfd2cd']
+
+builddependencies = [
+    ('binutils', '2.42'),
+    ('CMake', '3.29.3'),
+]
+
+configopts = '-DJAS_ENABLE_DOC=OFF '
+
+sanity_check_paths = {
+    'files': ['bin/jasper', ('lib/libjasper.%s' % SHLIB_EXT, 'lib64/libjasper.%s' % SHLIB_EXT)],
+    'dirs': ['include'],
+}
+
+sanity_check_commands = ['jasper --version']
+
+moduleclass = 'vis'

n/netCDF-Fortran/netCDF-Fortran-4.6.1-gompi-2024a.eb

@@ -0,0 +1,33 @@
+name = 'netCDF-Fortran'
+version = '4.6.1'
+
+homepage = 'https://www.unidata.ucar.edu/software/netcdf/'
+description = """NetCDF (network Common Data Form) is a set of software libraries
+ and machine-independent data formats that support the creation, access, and sharing of array-oriented
+ scientific data."""
+
+toolchain = {'name': 'gompi', 'version': '2024a'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   toolchainopts = {'pic': True, 'usempi': True, 'opt': True, 'optarch': 'march=core-avx2'}
+else:
+   toolchainopts = {'pic': True, 'usempi': True, 'opt': True}
+#toolchainopts = {'pic': True, 'usempi': True}
+
+source_urls = ['https://github.com/Unidata/%(namelower)s/archive/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['40b534e0c81b853081c67ccde095367bd8a5eead2ee883431331674e7aa9509f']
+
+builddependencies = [
+    ('M4', '1.4.19'),
+]
+dependencies = [
+    ('netCDF', '4.9.2'),
+    ('bzip2', '1.0.8'),
+]
+
+# (too) parallel build fails, but single-core build is fairly quick anyway (~1min)
+parallel = 1
+
+
+moduleclass = 'data'

n/netCDF/netCDF-4.9.2-gompi-2024a.eb

@@ -0,0 +1,62 @@
+# IT4Innovations
+# PH 2025
+
+name = 'netCDF'
+version = '4.9.2'
+
+homepage = 'https://www.unidata.ucar.edu/software/netcdf/'
+description = """NetCDF (network Common Data Form) is a set of software libraries
+ and machine-independent data formats that support the creation, access, and sharing of array-oriented
+ scientific data."""
+
+toolchain = {'name': 'gompi', 'version': '2024a'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   toolchainopts = {'pic': True, 'usempi': True, 'opt': True, 'optarch': 'march=core-avx2'}
+else:
+   toolchainopts = {'pic': True, 'usempi': True, 'opt': True}
+#toolchainopts = {'pic': True, 'usempi': True}
+
+source_urls = ['https://github.com/Unidata/%(namelower)s-c/archive/']
+sources = ['v%(version)s.tar.gz']
+patches = ['%(name)s-%(version_major_minor)s.0_skip-nasa-test.patch']
+checksums = [
+    {'v4.9.2.tar.gz': 'bc104d101278c68b303359b3dc4192f81592ae8640f1aee486921138f7f88cb7'},
+    {'%(name)s-%(version_major_minor)s.0_skip-nasa-test.patch':
+     '19d99e03c048b037dc01f03f5b8ddc910ebaceb076d0f050540d348f26dfcd2a'},
+]
+
+builddependencies = [
+    ('Autotools', '20231222'),
+    ('CMake', '3.29.3'),
+    ('Doxygen', '1.11.0'),
+]
+dependencies = [
+    ('HDF5', '1.14.5'),
+    ('cURL', '8.7.1'),
+    ('Szip', '2.1.1'),
+    ('zstd', '1.5.6'),
+    ('bzip2', '1.0.8'),
+    ('libxml2', '2.12.7'),
+]
+
+# disable Szip, zlib parallel I/O tests, since these can hang on some systems, e.g. generoso
+# see: https://github.com/easybuilders/easybuild-easyconfigs/pull/16834
+# and  https://github.com/easybuilders/easybuild-easyconfigs/pull/17107#issuecomment-1432947172
+preconfigopts = ("sed -i -e 's|@MPIEXEC@ -n 4 ./tst_parallel5|echo \"skipped by EasyBuild\"|g'"
+                 " -e 's|@MPIEXEC@ -n 4 ./tst_parallel_zlib|echo \"skipped by EasyBuild\"|g'"
+                 " -e 's|@MPIEXEC@ -n 4 ./tst_parallel_compress|echo \"skipped by EasyBuild\"|g'"
+                 " %(builddir)s/%(namelower)s-c-%(version)s/nc_test4/run_par_test.sh.in &&")
+
+# make sure both static and shared libs are built
+# and disable "remote" tests that access a unreliable external test server over internet
+configopts = [
+    "-DENABLE_DAP_REMOTE_TESTS=OFF -DBUILD_SHARED_LIBS=OFF",
+    "-DENABLE_DAP_REMOTE_TESTS=OFF -DBUILD_SHARED_LIBS=ON",
+]
+
+# some tests try to start 16 MPI ranks, so we need to allow oversubscription to avoid failing tests
+pretestopts = "PRTE_MCA_rmaps_default_mapping_policy=:oversubscribe "
+runtest = 'test'
+
+moduleclass = 'data'