From ba185e32686d5585a03475fa8d46cca34084793b Mon Sep 17 00:00:00 2001
From: Lukas Krupcik <lukas.krupcik@vsb.cz>
Date: Tue, 14 May 2024 13:18:54 +0200
Subject: [PATCH] modified: a/Autoconf/Autoconf-2.69.eb new
file: a/apptainer/apptainer-1.2.5.eb new file:
a/apptainer/apptainer-1.3.0.eb modified:
a/apptainer/apptainer-1.3.1.eb modified:
d/Dakota/Dakota-6.15.0-foss-2021b.eb modified:
d/Dakota/Dakota-6.15.0-intel-2021b.eb new file:
g/GSL/GSL-2.7-intel-compilers-2023.2.1.eb modified:
h/HDF5/HDF5-1.12.1-foss-2021b-parallel.eb new file:
h/htop/htop-3.3.0.eb new file:
l/libxc/libxc-6.2.2-intel-compilers-2023.2.1.eb new file:
n/netCDF-Fortran/netCDF-Fortran-4.6.1-iimpi-2023b.eb new file:
n/netCDF/netCDF-4.9.2-iimpi-2023b.eb new file:
o/Octopus/Octopus-14.1-intel-2023b-mpi.eb new file:
s/squashfs-tools/squashfs-tools-4.6.1.eb new file:
u/uncertainties/uncertainties-3.1.7-foss-2023b.eb
---
a/Autoconf/Autoconf-2.69.eb | 1 +
a/apptainer/apptainer-1.2.5.eb | 48 +++++++++++++
a/apptainer/apptainer-1.3.0.eb | 48 +++++++++++++
a/apptainer/apptainer-1.3.1.eb | 4 +-
d/Dakota/Dakota-6.15.0-foss-2021b.eb | 5 +-
d/Dakota/Dakota-6.15.0-intel-2021b.eb | 5 +-
g/GSL/GSL-2.7-intel-compilers-2023.2.1.eb | 28 ++++++++
h/HDF5/HDF5-1.12.1-foss-2021b-parallel.eb | 5 +-
h/htop/htop-3.3.0.eb | 31 +++++++++
.../libxc-6.2.2-intel-compilers-2023.2.1.eb | 57 ++++++++++++++++
.../netCDF-Fortran-4.6.1-iimpi-2023b.eb | 35 ++++++++++
n/netCDF/netCDF-4.9.2-iimpi-2023b.eb | 68 +++++++++++++++++++
o/Octopus/Octopus-14.1-intel-2023b-mpi.eb | 61 +++++++++++++++++
s/squashfs-tools/squashfs-tools-4.6.1.eb | 29 ++++++++
.../uncertainties-3.1.7-foss-2023b.eb | 27 ++++++++
15 files changed, 446 insertions(+), 6 deletions(-)
create mode 100644 a/apptainer/apptainer-1.2.5.eb
create mode 100644 a/apptainer/apptainer-1.3.0.eb
create mode 100644 g/GSL/GSL-2.7-intel-compilers-2023.2.1.eb
create mode 100644 h/htop/htop-3.3.0.eb
create mode 100644 l/libxc/libxc-6.2.2-intel-compilers-2023.2.1.eb
create mode 100644 n/netCDF-Fortran/netCDF-Fortran-4.6.1-iimpi-2023b.eb
create mode 100644 n/netCDF/netCDF-4.9.2-iimpi-2023b.eb
create mode 100644 o/Octopus/Octopus-14.1-intel-2023b-mpi.eb
create mode 100644 s/squashfs-tools/squashfs-tools-4.6.1.eb
create mode 100644 u/uncertainties/uncertainties-3.1.7-foss-2023b.eb
diff --git a/a/Autoconf/Autoconf-2.69.eb b/a/Autoconf/Autoconf-2.69.eb
index 29a607e5..e7189019 100644
--- a/a/Autoconf/Autoconf-2.69.eb
+++ b/a/Autoconf/Autoconf-2.69.eb
@@ -14,6 +14,7 @@ toolchain = SYSTEM
source_urls = [GNU_SOURCE]
sources = [SOURCELOWER_TAR_GZ]
+checksums = ['954bd69b391edc12d6a4a51a2dd1476543da5c6bbf05a95b59dc0dd6fd4c2969']
dependencies = [('M4', '1.4.18')]
diff --git a/a/apptainer/apptainer-1.2.5.eb b/a/apptainer/apptainer-1.2.5.eb
new file mode 100644
index 00000000..97f2961f
--- /dev/null
+++ b/a/apptainer/apptainer-1.2.5.eb
@@ -0,0 +1,48 @@
+# IT4Innovations
+# LK 2024
+
+# Dokoncit `make install` rucne, nejde bez ROOTa !!!
+# /apps/all/apptainer/1.2.5/etc/apptainer/apptainer.conf nv=yes !!!
+
+easyblock = 'ConfigureMake'
+
+name = 'apptainer'
+version = '1.2.5'
+
+homepage = 'https://github.com/apptainer/apptainer'
+description = "Apptainer is an open source container platform designed to be simple, fast, and secure. Many container platforms are available, but Apptainer is designed for ease-of-use on shared systems and in high performance computing (HPC) environments."
+
+
+toolchain = SYSTEM
+
+source_urls = ['https://github.com/apptainer/apptainer/releases/download/v%s/' % version]
+sources = ['apptainer-%(version)s.tar.gz']
+checksums = ['606b67ef97683e1420401718687d258b1034fdf2edae72eeacd0828dffbfc2c2']
+
+builddependencies = [
+ ('Go', '1.22.1'),
+]
+
+dependencies = [
+ ('squashfs-tools', '4.3'),
+]
+
+osdependencies = [
+ ('openssl-devel', 'libssl-dev', 'libopenssl-devel'),
+]
+
+skipsteps = ['configure']
+prebuildopts = './mconfig --prefix=%(installdir)s --with-suid && '
+buildopts = '-C ./builddir'
+
+
+postinstallcmds = [
+ 'echo "mksquashfs path = /apps/all/squashfs-tools/4.3/bin" >> %(installdir)s/etc/singularity/singularity.conf',
+]
+
+sanity_check_paths = {
+ 'files': ['bin/apptainer'],
+ 'dirs': ['bin', 'etc', 'libexec', 'var'],
+}
+
+moduleclass = 'tools'
diff --git a/a/apptainer/apptainer-1.3.0.eb b/a/apptainer/apptainer-1.3.0.eb
new file mode 100644
index 00000000..65c0eb18
--- /dev/null
+++ b/a/apptainer/apptainer-1.3.0.eb
@@ -0,0 +1,48 @@
+# IT4Innovations
+# LK 2024
+
+# Dokoncit `make install` rucne, nejde bez ROOTa !!!
+# /apps/all/apptainer/1.3.0/etc/apptainer/apptainer.conf nv=yes !!!
+
+easyblock = 'ConfigureMake'
+
+name = 'apptainer'
+version = '1.3.0'
+
+homepage = 'https://github.com/apptainer/apptainer'
+description = "Apptainer is an open source container platform designed to be simple, fast, and secure. Many container platforms are available, but Apptainer is designed for ease-of-use on shared systems and in high performance computing (HPC) environments."
+
+
+toolchain = SYSTEM
+
+source_urls = ['https://github.com/apptainer/apptainer/releases/download/v%s/' % version]
+sources = ['apptainer-%(version)s.tar.gz']
+checksums = ['553731a0b4f166a8c5a675cfeee991310e55ad89187e22b80a79c298a749661f']
+
+builddependencies = [
+ ('Go', '1.22.1'),
+]
+
+dependencies = [
+ ('squashfs-tools', '4.3'),
+]
+
+osdependencies = [
+ ('openssl-devel', 'libssl-dev', 'libopenssl-devel'),
+]
+
+skipsteps = ['configure']
+prebuildopts = './mconfig --prefix=%(installdir)s --with-suid && '
+buildopts = '-C ./builddir'
+
+
+postinstallcmds = [
+ 'echo "mksquashfs path = /apps/all/squashfs-tools/4.3/bin" >> %(installdir)s/etc/singularity/singularity.conf',
+]
+
+sanity_check_paths = {
+ 'files': ['bin/apptainer'],
+ 'dirs': ['bin', 'etc', 'libexec', 'var'],
+}
+
+moduleclass = 'tools'
diff --git a/a/apptainer/apptainer-1.3.1.eb b/a/apptainer/apptainer-1.3.1.eb
index 826da610..8ec033fd 100644
--- a/a/apptainer/apptainer-1.3.1.eb
+++ b/a/apptainer/apptainer-1.3.1.eb
@@ -2,7 +2,7 @@
# LK 2024
# Dokoncit `make install` rucne, nejde bez ROOTa !!!
-# /apps/all/apptainer/1.1.5/etc/apptainer/apptainer.conf nv=yes !!!
+# /apps/all/apptainer/1.3.1/etc/apptainer/apptainer.conf nv=yes !!!
easyblock = 'ConfigureMake'
@@ -24,7 +24,7 @@ builddependencies = [
]
dependencies = [
- ('squashfs-tools', '4.3'),
+ ('squashfs-tools', '4.6.1'),
]
osdependencies = [
diff --git a/d/Dakota/Dakota-6.15.0-foss-2021b.eb b/d/Dakota/Dakota-6.15.0-foss-2021b.eb
index 38046e3e..ade68f69 100644
--- a/d/Dakota/Dakota-6.15.0-foss-2021b.eb
+++ b/d/Dakota/Dakota-6.15.0-foss-2021b.eb
@@ -14,7 +14,10 @@ toolchainopts = {'pic': True, 'usempi': True, 'optarch': False}
sources = ['%(namelower)s-%(version)s-public-src-cli.tar.gz']
source_urls = ['https://dakota.sandia.gov/sites/default/files/distributions/public/']
-checksums = ['47136b14a86143d0038735638da4578e']
+checksums = [
+ 'b6d971b7d6fe913aa64fef29cf8fcf55d0e5339f9f55fb164e3cc38716b48f61',
+ '6bc07bddfe1fa058184bab592b5a68db71c43f42662493b22417659cfbf0b701'
+]
patches = ['Dakota-6.15.0-fix_lapack_detection.patch']
builddependencies = [('CMake', '3.21.1')]
diff --git a/d/Dakota/Dakota-6.15.0-intel-2021b.eb b/d/Dakota/Dakota-6.15.0-intel-2021b.eb
index b7caf003..dac3d5ca 100644
--- a/d/Dakota/Dakota-6.15.0-intel-2021b.eb
+++ b/d/Dakota/Dakota-6.15.0-intel-2021b.eb
@@ -14,7 +14,10 @@ toolchainopts = {'pic': True, 'usempi': True, 'opt': False}
sources = ['%(namelower)s-%(version)s-public-src-cli.tar.gz']
source_urls = ['https://dakota.sandia.gov/sites/default/files/distributions/public/']
-checksums = ['47136b14a86143d0038735638da4578e']
+checksums = [
+ 'b6d971b7d6fe913aa64fef29cf8fcf55d0e5339f9f55fb164e3cc38716b48f61',
+ '6bc07bddfe1fa058184bab592b5a68db71c43f42662493b22417659cfbf0b701',
+]
patches = ['Dakota-6.15.0-fix_lapack_detection.patch']
builddependencies = [('CMake', '3.21.1')]
diff --git a/g/GSL/GSL-2.7-intel-compilers-2023.2.1.eb b/g/GSL/GSL-2.7-intel-compilers-2023.2.1.eb
new file mode 100644
index 00000000..55d0cf5b
--- /dev/null
+++ b/g/GSL/GSL-2.7-intel-compilers-2023.2.1.eb
@@ -0,0 +1,28 @@
+# IT4Innovations
+# LK 2024
+
+easyblock = 'ConfigureMake'
+
+name = 'GSL'
+version = '2.7'
+
+homepage = 'https://www.gnu.org/software/gsl/'
+description = """The GNU Scientific Library (GSL) is a numerical library for C and C++ programmers.
+ The library provides a wide range of mathematical routines such as random number generators, special functions
+ and least-squares fitting."""
+
+toolchain = {'name': 'intel-compilers', 'version': '2023.2.1'}
+toolchainopts = {'unroll': True, 'pic': True, 'optarch': 'march=core-avx2'}
+
+source_urls = [GNU_SOURCE]
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['efbbf3785da0e53038be7907500628b466152dbc3c173a87de1b5eba2e23602b']
+
+sanity_check_paths = {
+ 'files': ['bin/%s' % x for x in ['gsl-config', 'gsl-histogram', 'gsl-randist']] +
+ ['include/gsl/gsl_types.h'] +
+ ['lib/lib%s.%s' % (x, SHLIB_EXT) for x in ['gsl', 'gslcblas']],
+ 'dirs': [],
+}
+
+moduleclass = 'numlib'
diff --git a/h/HDF5/HDF5-1.12.1-foss-2021b-parallel.eb b/h/HDF5/HDF5-1.12.1-foss-2021b-parallel.eb
index da83ed4e..5d88007e 100644
--- a/h/HDF5/HDF5-1.12.1-foss-2021b-parallel.eb
+++ b/h/HDF5/HDF5-1.12.1-foss-2021b-parallel.eb
@@ -1,5 +1,5 @@
-# IT4Innovations 2021
-# LK
+# IT4Innovations
+# LK 2021
name = 'HDF5'
version = '1.12.1'
@@ -15,6 +15,7 @@ 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 = ['79c66ff67e666665369396e9c90b32e238e501f345afd2234186bfb8331081ca']
# AMD/intel cpu
import os
diff --git a/h/htop/htop-3.3.0.eb b/h/htop/htop-3.3.0.eb
new file mode 100644
index 00000000..acf41e34
--- /dev/null
+++ b/h/htop/htop-3.3.0.eb
@@ -0,0 +1,31 @@
+# IT4Innovations
+# LK 2024
+
+easyblock = 'ConfigureMake'
+
+name = 'htop'
+version = "3.3.0"
+
+homepage = 'https://htop.dev'
+
+description = """An interactive process viewer for Unix"""
+
+toolchain = SYSTEM
+
+github_account = 'htop-dev'
+source_urls = [GITHUB_SOURCE]
+sources = ['%(version)s.tar.gz']
+checksums = ['1e5cc328eee2bd1acff89f860e3179ea24b85df3ac483433f92a29977b14b045']
+
+dependencies = [
+ ('ncurses', '6.4'),
+]
+
+preconfigopts = 'LIBS="$LIBS -ltinfo" && ./autogen.sh && '
+
+sanity_check_paths = {
+ 'files': ['bin/htop'],
+ 'dirs': ['share'],
+}
+
+moduleclass = 'tools'
diff --git a/l/libxc/libxc-6.2.2-intel-compilers-2023.2.1.eb b/l/libxc/libxc-6.2.2-intel-compilers-2023.2.1.eb
new file mode 100644
index 00000000..72d1c306
--- /dev/null
+++ b/l/libxc/libxc-6.2.2-intel-compilers-2023.2.1.eb
@@ -0,0 +1,57 @@
+# IT4Innovations
+# lK 2024
+
+easyblock = 'CMakeMake'
+
+name = 'libxc'
+version = '6.2.2'
+
+homepage = 'https://libxc.gitlab.io'
+description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
+ The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals."""
+
+toolchain = {'name': 'intel-compilers', 'version': '2023.2.1'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+ toolchainopts = {'opt': True, 'optarch': 'march=core-avx2'}
+else:
+ toolchainopts = {'opt': True}
+
+source_urls = ['https://gitlab.com/libxc/libxc/-/archive/%(version)s/']
+sources = [SOURCE_TAR_GZ]
+checksums = [('d1b65ef74615a1e539d87a0e6662f04baf3a2316706b4e2e686da3193b26b20f',
+ '3b0523924579cf494cafc6fea92945257f35692b004217d3dfd3ea7ca780e8dc')]
+
+builddependencies = [
+ ('CMake', '3.27.6'),
+ ('Perl', '5.38.0'),
+]
+
+local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_XHOST=OFF "
+
+# don't disable building of third and fourth derivates, since it's required by some software that depends on libxc
+# (like ABINIT, which requires "3rd derivatives of energy")
+# see also https://github.com/pyscf/pyscf/issues/1103
+local_common_configopts += "-DDISABLE_KXC=OFF -DDISABLE_LXC=OFF"
+
+# perform iterative build to get both static and shared libraries
+configopts = [
+ local_common_configopts + ' -DBUILD_SHARED_LIBS=OFF',
+ local_common_configopts + ' -DBUILD_SHARED_LIBS=ON',
+]
+
+# make sure that built libraries (libxc*.so*) in build directory are picked when running tests
+# this is required when RPATH linking is used
+pretestopts = "export LD_LIBRARY_PATH=%(builddir)s/easybuild_obj:$LD_LIBRARY_PATH && "
+
+runtest = 'test'
+
+sanity_check_paths = {
+ 'files': ['bin/xc-info'] +
+ ['lib/libxc%s.%s' % (x, y) for x in ['', 'f03', 'f90'] for y in ['a', SHLIB_EXT]],
+ 'dirs': ['include', 'lib/pkgconfig', 'lib/cmake/Libxc'],
+}
+
+sanity_check_commands = ['xc-info 1']
+
+moduleclass = 'chem'
diff --git a/n/netCDF-Fortran/netCDF-Fortran-4.6.1-iimpi-2023b.eb b/n/netCDF-Fortran/netCDF-Fortran-4.6.1-iimpi-2023b.eb
new file mode 100644
index 00000000..ca442f55
--- /dev/null
+++ b/n/netCDF-Fortran/netCDF-Fortran-4.6.1-iimpi-2023b.eb
@@ -0,0 +1,35 @@
+# IT4Innovations
+# LK 2024
+
+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': 'iimpi', 'version': '2023b'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+ toolchainopts = {'usempi': True, 'opt': True, 'optarch': 'march=core-avx2'}
+else:
+ toolchainopts = {'usempi': True, 'opt': True}
+
+source_urls = ['https://github.com/Unidata/netcdf-fortran/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'
diff --git a/n/netCDF/netCDF-4.9.2-iimpi-2023b.eb b/n/netCDF/netCDF-4.9.2-iimpi-2023b.eb
new file mode 100644
index 00000000..e58b47a3
--- /dev/null
+++ b/n/netCDF/netCDF-4.9.2-iimpi-2023b.eb
@@ -0,0 +1,68 @@
+# IT4Innovations
+# LK 2024
+
+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': 'iimpi', 'version': '2023b'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+ toolchainopts = {'usempi': True, 'opt': True, 'optarch': 'march=core-avx2'}
+else:
+ toolchainopts = {'usempi': True, 'opt': True}
+
+source_urls = ['https://github.com/Unidata/netcdf-c/archive/']
+sources = ['v%(version)s.tar.gz']
+patches = [
+ 'netCDF-4.9.0_skip-nasa-test.patch',
+]
+checksums = [
+ {'v4.9.2.tar.gz': 'bc104d101278c68b303359b3dc4192f81592ae8640f1aee486921138f7f88cb7'},
+ '19d99e03c048b037dc01f03f5b8ddc910ebaceb076d0f050540d348f26dfcd2a', # netCDF-4.9.0_skip-nasa-test.patch
+]
+
+builddependencies = [
+ ('Autotools', '20220317'),
+ ('CMake', '3.27.6'),
+ ('Doxygen', '1.9.8'),
+]
+
+dependencies = [
+ ('HDF5', '1.14.3'),
+ ('cURL', '8.3.0'),
+ ('Szip', '2.1.1'),
+ ('zstd', '1.5.5'),
+ ('bzip2', '1.0.8'),
+ ('libxml2', '2.11.5'),
+]
+
+# 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
+# and https://github.com/easybuilders/easybuild-easyconfigs/pull/18523#issuecomment-1675313158
+preconfigopts = ("sed -i -e 's|@MPIEXEC@ -n 16 ./tst_parallel3|echo \"skipped by EasyBuild\"|g'"
+ " -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",
+]
+
+buildopts = 'CFLAGS="-O3 -fPIC"'
+
+# some tests try to start 16 MPI ranks, so we need to allow oversubscription to avoid failing tests
+pretestopts = "OMPI_MCA_rmaps_base_oversubscribe=1 "
+
+runtest = 'test'
+
+moduleclass = 'data'
diff --git a/o/Octopus/Octopus-14.1-intel-2023b-mpi.eb b/o/Octopus/Octopus-14.1-intel-2023b-mpi.eb
new file mode 100644
index 00000000..c60d5d3b
--- /dev/null
+++ b/o/Octopus/Octopus-14.1-intel-2023b-mpi.eb
@@ -0,0 +1,61 @@
+# IT4Innovation
+# LK 202m
+
+easyblock = 'ConfigureMake'
+
+name = 'Octopus'
+version = '14.1'
+versionsuffix = '-mpi'
+
+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': '2023b'}
+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 $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && "
+
+sources = [SOURCELOWER_TAR_GZ]
+source_urls = ['https://octopus-code.org/download/%(version)s/']
+checksums = ['6955f4020e69f038650a24509ff19ef35de4fd34e181539f92fa432db9b66ca7']
+
+builddependencies = [
+ ('Bison', '3.8.2'),
+ ('Perl', '5.38.0'),
+]
+
+dependencies = [
+ ('libxc', '6.2.2'),
+ ('netCDF', '4.9.2'),
+ ('netCDF-Fortran', '4.6.1'),
+ ('FFTW', '3.3.10', '', ('GCC', '13.2.0')),
+ ('GSL', '2.7'),
+]
+
+configopts = 'FC="mpiifort" FCFLAGS="-O2 -march=core-avx2" --disable-openmp --enable-mpi --enable-newuoa --disable-python --disable-gdlib '
+configopts += '--with-libxc-prefix=$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 '
+
+# approx. 8/228 checks fail
+#runtest = 'MPIEXEC=`which mpirun` check'
+
+#sanity_check_paths = {
+# 'files': ["bin/octopus_mpi"],
+# 'dirs': []
+#}
+
+moduleclass = 'chem'
diff --git a/s/squashfs-tools/squashfs-tools-4.6.1.eb b/s/squashfs-tools/squashfs-tools-4.6.1.eb
new file mode 100644
index 00000000..ebd43a22
--- /dev/null
+++ b/s/squashfs-tools/squashfs-tools-4.6.1.eb
@@ -0,0 +1,29 @@
+# IT4Innovations
+# LK 2024
+
+easyblock = 'ConfigureMake'
+
+name = 'squashfs-tools'
+version = '4.6.1'
+
+homepage = 'http://squashfs.sourceforge.net/'
+description = """Squashfs is a local_compressed read-only filesystem for Linux."""
+
+toolchain = SYSTEM
+
+source_urls = ['https://github.com/plougher/squashfs-tools/archive/refs/tags/']
+sources = ['%(version)s.tar.gz']
+checksums = ['94201754b36121a9f022a190c75f718441df15402df32c2b520ca331a107511c']
+
+skipsteps = ['configure']
+
+start_dir = 'squashfs-tools'
+
+prebuildopts = 'sed -i "s|INSTALL_PREFIX = /usr/local|INSTALL_PREFIX = %(installdir)s|g" Makefile && '
+
+sanity_check_paths = {
+ 'files': ['bin/mksquashfs', 'bin/unsquashfs'],
+ 'dirs': [],
+}
+
+moduleclass = 'devel'
diff --git a/u/uncertainties/uncertainties-3.1.7-foss-2023b.eb b/u/uncertainties/uncertainties-3.1.7-foss-2023b.eb
new file mode 100644
index 00000000..3879d93a
--- /dev/null
+++ b/u/uncertainties/uncertainties-3.1.7-foss-2023b.eb
@@ -0,0 +1,27 @@
+# IT4Innovations
+# LK 2024
+
+easyblock = 'PythonPackage'
+
+name = 'uncertainties'
+version = '3.1.7'
+
+homepage = 'http://uncertainties-python-package.readthedocs.io'
+description = """Transparent calculations with uncertainties on the quantities involved (aka error propagation);
+ fast calculation of derivatives"""
+
+toolchain = {'name': 'foss', 'version': '2023b'}
+
+dependencies = [
+ ('Python', '3.11.5'),
+ ('SciPy-bundle', '2023.11'),
+]
+
+sources = [SOURCE_TAR_GZ]
+checksums = ['80111e0839f239c5b233cb4772017b483a0b7a1573a581b92ab7746a35e6faab']
+
+use_pip = True
+download_dep_fail = True
+sanity_pip_check = True
+
+moduleclass = 'lib'