new file: h/HDF5/HDF5-1.14.4-GCC-11.3.0-serial.eb

new file:   h/HyperQueue/HyperQueue-0.19.0.eb
	new file:   o/Octopus/Octopus-2aada6cb0732113638b17ddf6f7f0be0-intel-2020b-mpi-parallel-restart.eb
	new file:   p/Python/Python-3.11.5-GCCcore-13.2.0-sqsgenerator.eb
	modified:   p/pymatgen/pymatgen-2022.0.12-foss-2020b.eb
	new file:   s/sqsgenerator/sqsgenerator-0.3-foss-2023b-Python-3.11.5.eb

h/HDF5/HDF5-1.14.4-GCC-11.3.0-serial.eb

@@ -0,0 +1,32 @@
+# IT4Innovations 2024
+# BS
+
+name = 'HDF5'
+version = '1.14.4'
+versionsuffix = '-serial'
+
+homepage = 'http://www.hdfgroup.org/HDF5/'
+description = """HDF5 is a unique technology suite that makes possible the management of
+ extremely large and local_complex data collections."""
+
+toolchain = {'name': 'GCC', 'version': '11.3.0'}
+
+source_urls = [
+	'https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-1.14/hdf5-1.14.4/src'
+]
+sources = ['hdf5-1.14.4-3.tar.gz']
+
+checksums = ['019ac451d9e1cf89c0482ba2a06f07a46166caf23f60fea5ef3c37724a318e03']
+
+#source_urls = [
+  #  'https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-1.14/hdf5-%(version)s-3/src']
+
+#sources = [SOURCELOWER_TAR_GZ]
+
+dependencies = [
+    ('zlib', '1.2.12-GCCcore-11.3.0', '', True,),
+    ('Szip', '2.1.1-GCCcore-11.3.0', '', True,),
+#    ('libxml2', '2.9.9', '', True),
+]
+
+moduleclass = 'data'

h/HyperQueue/HyperQueue-0.19.0.eb

@@ -0,0 +1,28 @@
+# IT4Innovations
+# LK 2024
+
+easyblock = 'PackedBinary'
+
+name = 'HyperQueue'
+version = '0.19.0'
+
+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 = ['80a72cd53a265967650a10c8072ed73ad0efe5484278bcbd12b4168c3f9017c3']
+
+sanity_check_paths = {
+    'files': ['hq'],
+    'dirs': [],
+}
+
+sanity_check_commands = ['hq --version']
+
+moduleclass = 'devel'

o/Octopus/Octopus-2aada6cb0732113638b17ddf6f7f0be0-intel-2020b-mpi-parallel-restart.eb

@@ -0,0 +1,63 @@
+easyblock = 'ConfigureMake'
+
+name = 'Octopus'
+version = '2aada6cb0732113638b17ddf6f7f0be0'
+versionsuffix = '-mpi-parallel-restart'
+
+homepage = 'http://www.tddft.org/programs/octopus/wiki/index.php/Main_Page'
+description = """Octopus is a scientific program aimed at the ab initio virtual experimentation
+on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically
+within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations
+in time. Nuclei are described classically as point particles.
+Electron-nucleus interaction is described within the pseudopotential approximation."""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   toolchainopts = {'usempi': True, 'opt': True, 'optarch': 'march=core-avx2'}
+else:
+   toolchainopts = {'usempi': True, 'opt': True}
+
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-march=core-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && "
+
+# TJY Derrien: modified for using Git repository
+# git clone https://gitlab.com/octopus-code/octopus.git
+# create tar gz from octopus branch parallel restart
+sources = ['Octopus-parallel-restart-dipole_patch2-2aada6cb0732113638b17ddf6f7f0be0.tar.gz']
+checksums = ['620cdc6144a3edbc76a289e2b4b06b5a239d9319b0c18d4e0121aff8d9969c43']
+
+preconfigopts = 'autoreconf -i && '
+
+builddependencies = [
+    ('Bison', '3.7.1'),
+    ('Perl', '5.32.0'),
+]
+
+dependencies = [
+    ('libxc', '4.3.4'),
+    ('netCDF', '4.7.4'),
+    ('netCDF-Fortran', '4.5.3'),
+    ('FFTW', '3.3.8'),
+#    ('PFFT', '1.0.8-alpha'),
+#    ('ETSF_IO', '1.0.4'),
+    ('GSL', '2.6'),
+]
+
+configopts = 'FC="mpiifort" FCFLAGS="-O2 -march=core-avx2" --disable-openmp --enable-mpi --enable-newuoa --disable-python --disable-gdlib '
+configopts += '--with-libxc-prefix=$EBROOTLIBXC --with-gsl-prefix=$EBROOTGSL '
+configopts += '--with-blas="-L$BLAS_LIB_DIR $LIBBLAS" '
+configopts += '--with-blacs="$MKLROOT/lib/intel64/libmkl_blacs_intelmpi_lp64.a" '
+configopts += '--with-scalapack="$MKLROOT/lib/intel64/libmkl_scalapack_lp64.a" '
+configopts += '--with-netcdf-prefix=$EBROOTNETCDFMINFORTRAN '
+#configopts += '--with-etsf-io-prefix=$EBROOTETSF_IO '
+#configopts += '--with-pfft-prefix=$EBROOTPFFT --with-mpifftw-prefix=$EBROOTFFTW '
+
+#runtest = 'MPIEXEC=`which mpirun` check'
+
+sanity_check_paths = {
+    'files': ["bin/octopus"],
+    'dirs': []
+}
+
+moduleclass = 'chem'

p/Python/Python-3.11.5-GCCcore-13.2.0-sqsgenerator.eb

@@ -0,0 +1,74 @@
+# IT4Innovations
+# LK 2024
+# hack -> pip install rucne
+
+name = 'Python'
+version = '3.11.5'
+versionsuffix = '-sqsgenerator'
+
+homepage = 'https://python.org/'
+description = """Python is a programming language that lets you work more quickly and integrate your systems
+ more effectively."""
+
+toolchain = {'name': 'GCCcore', 'version': '13.2.0'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://www.python.org/ftp/%(namelower)s/%(version)s/']
+sources = [SOURCE_TGZ]
+checksums = ['a12a0a013a30b846c786c010f2c19dd36b7298d888f7c4bd1581d90ce18b5e58']
+
+builddependencies = [
+    ('UnZip', '6.0'),
+    ('pkgconf', '2.0.3'),
+]
+
+dependencies = [
+    ('binutils', '2.40'),
+    ('bzip2', '1.0.8'),  # required for bz2 package in Python stdlib
+    ('zlib', '1.2.13'),
+    ('libreadline', '8.2'),
+    ('ncurses', '6.4'),
+    ('SQLite', '3.43.1'),
+    ('XZ', '5.4.4'),
+    ('libffi', '3.4.4'),
+]
+
+install_pip = True
+
+exts_default_options = {
+    'download_dep_fail': True,
+    'sanity_pip_check': True,
+    'source_urls': [PYPI_SOURCE],
+    'use_pip': True,
+}
+
+# order is important!
+# package versions updated 2023-09-28
+exts_list = [
+    ('flit_core', '3.9.0', {
+        'checksums': ['72ad266176c4a3fcfab5f2930d76896059851240570ce9a98733b658cb786eba'],
+    }),
+    ('wheel', '0.41.2', {
+        'checksums': ['0c5ac5ff2afb79ac23ab82bab027a0be7b5dbcf2e54dc50efe4bf507de1f7985'],
+    }),
+    ('tomli', '2.0.1', {
+        'checksums': ['de526c12914f0c550d15924c62d72abc48d6fe7364aa87328337a31007fe8a4f'],
+    }),
+    ('packaging', '23.2', {
+        'checksums': ['048fb0e9405036518eaaf48a55953c750c11e1a1b68e0dd1a9d62ed0c092cfc5'],
+    }),
+    ('typing_extensions', '4.8.0', {
+        'checksums': ['df8e4339e9cb77357558cbdbceca33c303714cf861d1eef15e1070055ae8b7ef'],
+    }),
+    ('setuptools-scm', '8.0.4', {
+        'checksums': ['b5f43ff6800669595193fd09891564ee9d1d7dcb196cab4b2506d53a2e1c95c7'],
+    }),
+    ('setuptools', '68.2.2', {
+        'checksums': ['4ac1475276d2f1c48684874089fefcd83bd7162ddaafb81fac866ba0db282a87'],
+    }),
+    ('pip', '23.2.1', {
+        'checksums': ['fb0bd5435b3200c602b5bf61d2d43c2f13c02e29c1707567ae7fbc514eb9faf2'],
+    }),
+]
+
+moduleclass = 'lang'

p/pymatgen/pymatgen-2022.0.12-foss-2020b.eb

@@ -55,7 +55,7 @@ exts_list = [
         'checksums': ['9122c1e7e074196883b4a7a946e8482807b2f89675cb5e3798b87e0608ede903'],
     }),
     (name, version, {
-#        'checksums': ['7241498c10179e6039a62ad368a6833cb5b3aca959bf985dcdd27ff6187d0574'],
+        'checksums': ['bad712c883a12d774a8a58c35abc5d582c5e5eafdbb5351dc06ebe98c28bd135'],
     }),
 ]
 

s/sqsgenerator/sqsgenerator-0.3-foss-2023b-Python-3.11.5.eb

@@ -0,0 +1,45 @@
+# IT4Innovations
+# LK 2024
+
+easyblock = 'PythonPackage'
+
+name = 'sqsgenerator'
+version = '0.3'
+versionsuffix = '-Python-3.11.5'
+
+homepage = 'https://github.com/dnoeger/sqsgenerator'
+description = """This package is a Special Quasirandom Structure generator written in Python3/Cython.
+Please note that the programm currently only works with Python 3."""
+
+toolchain = {'name': 'foss', 'version': '2023b'}
+toolchainopts = {'pic': True, 'usempi': True}
+
+source_urls = ['https://github.com/dgehringer/sqsgenerator/archive/refs/tags/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['6bd8299e50860d47cdec99809e006b5caa5c4c9774fe189b85374ebd2bbf88ba']
+
+builddependencies = [
+    ('CMake', '3.27.6'),
+]
+
+dependencies = [
+    ('Python', '3.11.5'),
+    ('GMP', '6.3.0'),
+    ('Boost', '1.83.0'),
+    ('SciPy-bundle', '2023.11'),
+#    ('pymatgen', '2022.0.12'),
+]
+
+use_pip = True
+preinstallopts = 'pip install --prefix=%(installdir)s  --no-deps --no-build-isolation  -r docs/requirements.txt && '
+preinstallopts += 'SQS_BOOST_ROOT=$EBROOTBOOST '
+preinstallopts += 'SQS_USE_MPI=ON '
+
+sanity_check_paths = {
+    'files': [
+        'bin/sqsgen'],
+    'dirs': [
+        'bin',
+        'lib']}
+
+moduleclass = 'lang'