new file: a/ABINIT/ABINIT-9.10.3-intel-2022a.eb

new file:   a/ANSYS/ANSYS-2023R1-intel-2022a-vut.eb
	new file:   c/cuQuantum/cuQuantum-23.10.0.6_cuda12-conda.eb
	new file:   g/GPAW/GPAW-23.9.1-intel-2022a.eb

a/ABINIT/ABINIT-9.10.3-intel-2022a.eb

@@ -0,0 +1,71 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'ConfigureMake'
+
+name = 'ABINIT'
+version = '9.10.3'
+
+homepage = 'https://www.abinit.org/'
+description = """
+ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of
+systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using
+pseudopotentials and a planewave or wavelet basis.
+"""
+
+toolchain = {'name': 'intel', 'version': '2022a'}
+toolchainopts = {'usempi': True, 'openmp': True, 'pic': True}
+
+source_urls = ['https://www.abinit.org/sites/default/files/packages/']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['3f2a9aebbf1fee9855a09dd687f88d2317b8b8e04f97b2628ab96fb898dce49b']
+
+builddependencies = [
+    ('Python', '3.10.4'),
+]
+dependencies = [
+    ('libxc', '5.2.3'),
+    ('netCDF', '4.9.0'),
+    ('netCDF-Fortran', '4.6.0'),
+    ('HDF5', '1.12.2'),
+    ('Wannier90', '3.1.0'),
+]
+
+# Ensure MPI with intel wrappers.
+configopts = '--with-mpi="yes" '
+configopts += ' FC="mpiifort" CC="mpiicc" CXX="mpiicpc" '
+
+# Enable OpenMP
+configopts += '--enable-openmp="yes" '
+
+# BLAS/Lapack from MKL
+configopts += '--with-linalg-flavor=mkl '
+
+# FFTW from MKL
+configopts += '--with-fft-flavor=dfti '
+
+# libxc support
+configopts += '--with-libxc=${EBROOTLIBXC} '
+
+# hdf5/netcdf4 support
+configopts += '--with-netcdf="${EBROOTNETCDF}" '
+configopts += '--with-netcdf-fortran="${EBROOTNETCDFMINFORTRAN}" '
+configopts += '--with-hdf5="${EBROOTHDF5}" '
+
+# Wannier90
+configopts += '--with-wannier90="${EBROOTWANNIER90}" '
+preconfigopts = 'export WANNIER90_LIBS="-L$EBROOTWANNIER90/lib -lwannier" && '
+
+# Enable double precision for GW calculations
+configopts += '--enable-gw-dpc '
+
+# 'make check' is just executing some basic unit tests.
+# Also running 'make tests_v1' to have some basic validation
+runtest = "check && make test_v1"
+
+sanity_check_paths = {
+    'files': ['bin/%s' % x for x in ['abinit', 'aim', 'cut3d', 'conducti', 'mrgddb', 'mrgscr', 'optic']],
+    'dirs': ['lib/pkgconfig'],
+}
+
+moduleclass = 'chem'

a/ANSYS/ANSYS-2023R1-intel-2022a-vut.eb

@@ -0,0 +1,33 @@
+# IT4Innovations
+# LK 2021
+
+name = 'ANSYS'
+version = '2023R1'
+versionsuffix = '-vut'
+
+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 = SYSTEM 
+
+sources = [
+    {'filename': '%(name)s%(version)s_LINX64_DISK1.iso', 'extract_cmd': '7z x -aos %s'},
+    {'filename': '%(name)s%(version)s_LINX64_DISK2.iso', 'extract_cmd': '7z x -aos %s'},
+    {'filename': '%(name)s%(version)s_LINX64_DISK3.iso', 'extract_cmd': '7z x -aos %s'},
+]
+
+checksums = [
+    {'ANSYS2023R1_LINX64_DISK1.iso': 'fa3f75c1fa14ae7cf2da56e9912151b4'},
+    {'ANSYS2023R1_LINX64_DISK2.iso': '7cd1c490aeeeede3b8651c747002e4f2'},
+    {'ANSYS2023R1_LINX64_DISK3.iso': '677341a8fd5cb45535115345c7dd55b9'},
+]
+
+osdependencies = [('p7zip', 'p7zip-plugins')]
+
+import os
+license_server = os.getenv('EB_ANSYS_LICENSE_SERVER', 'licence.vut.cz')
+license_server_port = os.getenv('EB_ANSYS_LICENSE_SERVER_PORT', '2325:1715')
+
+moduleclass = 'tools'

c/cuQuantum/cuQuantum-23.10.0.6_cuda12-conda.eb

@@ -0,0 +1,28 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = "Conda"
+
+name = 'cuQuantum'
+version = '23.10.0'
+versionsuffix = '-CUDA-12.2.0-conda'
+
+homepage = 'http://phonopy.sourceforge.net/phono3py/index.html'
+description = """This software calculates phonon-phonon interaction related properties"""
+
+toolchain = SYSTEM
+
+dependencies = [
+    ('Anaconda3', '2023.07-2'),
+    ('CUDA', '12.2.0', '', True),
+]
+
+requirements = "cuquantum cuda-version=12 cuquantum-python"
+channels = ['conda-forge']
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['bin', 'lib']
+}
+
+moduleclass = 'phys'

g/GPAW/GPAW-23.9.1-intel-2022a.eb

@@ -0,0 +1,51 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = "PythonPackage"
+
+name = 'GPAW'
+version = '23.9.1'
+
+homepage = 'https://wiki.fysik.dtu.dk/gpaw/'
+description = """GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW)
+ method and the atomic simulation environment (ASE). It uses real-space uniform grids and multigrid methods or
+ atom-centered basis-functions."""
+
+toolchain = {'name': 'intel', 'version': '2022a'}
+toolchainopts = {'usempi': True, 'openmp': False}
+
+source_urls = [PYPI_LOWER_SOURCE]
+sources = [SOURCELOWER_TAR_GZ]
+patches = [
+    ('GPAW-20.1.0-Add-Easybuild-configuration-files.patch', 1),
+]
+checksums = [
+    {'gpaw-23.9.1.tar.gz': '19a24840b876003528864b7a0b38fc0d456800b83b8666b1f724273660745b47'},
+    {'GPAW-20.1.0-Add-Easybuild-configuration-files.patch':
+     '2b337399479bf018a86156ed073dd7a78ec8c0df1f28b015f9284c6bf9fa5f15'},
+]
+
+dependencies = [
+    ('Python', '3.10.4'),
+    ('SciPy-bundle', '2022.05'),
+    ('ASE', '3.22.1'),
+    ('libxc', '5.2.3'),
+    ('ELPA', '2021.11.001'),
+    ('PyYAML', '6.0'),
+    ('GPAW-setups', '0.9.20000', '', SYSTEM),
+]
+
+prebuildopts = 'GPAW_CONFIG=doc/platforms/Linux/EasyBuild/config_intel.py'
+preinstallopts = prebuildopts
+
+download_dep_fail = True
+use_pip = True
+sanity_pip_check = True
+
+sanity_check_paths = {
+    'files': ['bin/gpaw%s' % x for x in ['', '-analyse-basis', '-basis', '-plot-parallel-timings',
+                                         '-runscript', '-setup', '-upfplot']],
+    'dirs': ['lib/python%(pyshortver)s/site-packages']
+}
+
+moduleclass = 'chem'