new file: d/DFT-D3/DFT-D3-3.2.0-intel-compilers-2022.1.0.eb

new file:   h/Horovod/Horovod-0.27.0-foss-2021a-CUDA-11.7.0-TensorFlow-2.10.1.eb
	modified:   o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.11-CUDA-11.4.1-v2.eb
	modified:   o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.9-CUDA-11.4.1-v2.eb
	modified:   o/OpenMPI/OpenMPI-4.0.7-NVHPC-21.9-CUDA-11.4.1.eb
	modified:   o/OpenMPI/OpenMPI-4.1.2-NVHPC-22.2-CUDA-11.6.0-v2.eb
	modified:   o/OpenMPI/OpenMPI-4.1.2-NVHPC-22.2-CUDA-11.6.0.eb
	new file:   s/Siesta/Siesta-4.1.5-intel-2022a.eb
	new file:   t/TensorFlow/TensorFlow-1.13.1-fosscuda-2019a-Python-3.7.2.eb
	new file:   t/TensorFlow/TensorFlow-2.10.1-foss-2022a-CUDA-11.7.0.eb
	new file:   t/TensorFlow/TensorFlow-2.5.0-fosscuda-2020b.eb
	new file:   t/TensorFlow/TensorFlow-2.7.1-foss-2021b-CUDA-11.4.1.eb
	new file:   t/TensorFlow/TensorFlow-2.8.4_exclude-xnnpack-on-ppc.patch
	new file:   t/TensorFlow/TensorFlow-2.8.4_resolve-gcc-symlinks.patch
	new file:   t/TensorFlow/TensorFlow-2.9.1_fix-include-def.patch
	new file:   t/TensorFlow/TensorFlow-2.9.1_remove-duplicate-gpu-tests.patch
	new file:   t/TensorFlow/TensorFlow-2.9.1_remove-libclang-and-io-gcs-deps.patch
	new file:   t/TensorFlow/TensorFlow-2.9.1_test.patch
	new file:   t/TensorFlow/TensorFlow-test.eb
	new file:   t/TensorFlow/Tensorflow-1.1.0-CUDA-7.5.18-Python-3.6.1.eb
	new file:   t/TensorFlow/Tensorflow-1.1.0-CUDA-8.0.44-Python-3.6.1.eb
	new file:   t/TensorFlow/Tensorflow-1.1.0-Python-3.6.1.eb
	new file:   t/TensorFlow/Tensorflow-1.12.0-GCC-6.3.0-2.27-Python-3.6.1.eb
	new file:   t/TensorFlow/Tensorflow-1.2.0-GCC-7.1.0-2.28.eb
	new file:   t/TensorFlow/Tensorflow-1.2.1-Python-3.6.1.eb
	new file:   t/TensorFlow/Tensorflow-1.6.0rc0-CUDA-9.0.176-Python-3.6.1.eb
	new file:   t/TensorFlow/Tensorflow-1.6.0rc0-Python-3.6.1.eb
	new file:   t/TensorFlow/Tensorflow-Python-3.6.1.eb
	new file:   t/TensorFlow/old-TensorFlow-2.10.0-foss-2022a-CUDA-11.7.0.eb
	new file:   w/WIEN2k/WIEN2k-23.2-intel-2021a.eb
	new file:   w/WIEN2k/WIEN2k-23.2-intel-2022a.eb
	deleted:    t/Tensorflow/TensorFlow-1.13.1-fosscuda-2019a-Python-3.7.2.eb
	deleted:    t/Tensorflow/TensorFlow-2.10.1-foss-2022a-CUDA-11.7.0.eb
	deleted:    t/Tensorflow/TensorFlow-2.5.0-fosscuda-2020b.eb
	deleted:    t/Tensorflow/TensorFlow-2.7.1-foss-2021b-CUDA-11.4.1.eb
	deleted:    t/Tensorflow/TensorFlow-2.8.4_exclude-xnnpack-on-ppc.patch
	deleted:    t/Tensorflow/TensorFlow-2.8.4_resolve-gcc-symlinks.patch
	deleted:    t/Tensorflow/TensorFlow-2.9.1_fix-include-def.patch
	deleted:    t/Tensorflow/TensorFlow-2.9.1_remove-duplicate-gpu-tests.patch
	deleted:    t/Tensorflow/TensorFlow-2.9.1_remove-libclang-and-io-gcs-deps.patch
	deleted:    t/Tensorflow/TensorFlow-2.9.1_test.patch
	deleted:    t/Tensorflow/TensorFlow-test.eb
	deleted:    t/Tensorflow/Tensorflow-1.1.0-CUDA-7.5.18-Python-3.6.1.eb
	deleted:    t/Tensorflow/Tensorflow-1.1.0-CUDA-8.0.44-Python-3.6.1.eb
	deleted:    t/Tensorflow/Tensorflow-1.1.0-Python-3.6.1.eb
	deleted:    t/Tensorflow/Tensorflow-1.12.0-GCC-6.3.0-2.27-Python-3.6.1.eb
	deleted:    t/Tensorflow/Tensorflow-1.2.0-GCC-7.1.0-2.28.eb
	deleted:    t/Tensorflow/Tensorflow-1.2.1-Python-3.6.1.eb
	deleted:    t/Tensorflow/Tensorflow-1.6.0rc0-CUDA-9.0.176-Python-3.6.1.eb
	deleted:    t/Tensorflow/Tensorflow-1.6.0rc0-Python-3.6.1.eb
	deleted:    t/Tensorflow/Tensorflow-Python-3.6.1.eb
	deleted:    t/Tensorflow/old-TensorFlow-2.10.0-foss-2022a-CUDA-11.7.0.eb

d/DFT-D3/DFT-D3-3.2.0-intel-compilers-2022.1.0.eb

@@ -0,0 +1,35 @@
+# IT4Innovations 2023
+# JK
+
+easyblock = 'MakeCp'
+
+name = 'DFT-D3'
+version = '3.2.0'
+
+homepage = 'http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=DFT-D3&lang=english'
+description = """DFT-D3 implements a dispersion correction for density functionals, Hartree-Fock and semi-empirical
+ quantum chemical methods."""
+
+toolchain = {'name': 'intel-compilers', 'version': '2022.1.0'}
+
+source_urls = ['https://www.chemiebn.uni-bonn.de/pctc/mulliken-center/software/dft-d3']
+# Note that the DFT-D3 tarball is named as "dftd3.tgz" with no version
+# numbering. Also, the authors are prone (alas) to stealth upgrades, so that two
+# tarballs with the same version number can have different checksums. For this
+# reason, it is suggested to manually download and rename the tarball. The
+# checksum may also need updating from time to time.
+# Checksum last updated: 20 September 2018
+# Date tarball was reported to have been modified: 14 June 2016
+sources = [{'download_filename': 'dftd3.tgz', 'filename': SOURCELOWER_TGZ}]
+checksums = ['d97cf9758f61aa81fd85425448fbf4a6e8ce07c12e9236739831a3af32880f59']
+
+prebuildopts = "sed -i 's/OSTYPE=LINUXL/OSTYPE=LINUXI/' Makefile && "
+
+files_to_copy = [(['dftd3'], 'bin'), (['man.pdf'], 'doc')]
+
+sanity_check_paths = {
+    'files': ['bin/dftd3'],
+    'dirs': [],
+}
+
+moduleclass = 'chem'

h/Horovod/Horovod-0.27.0-foss-2021a-CUDA-11.7.0-TensorFlow-2.10.1.eb

@@ -0,0 +1,53 @@
+# IT4Innovations 2023
+# JK
+
+easyblock = 'PythonBundle'
+
+name = 'Horovod'
+version = '0.27.0'
+local_tf_version = '2.10.1'
+local_cuda_suffix = '-CUDA-%(cudaver)s'
+versionsuffix = local_cuda_suffix + '-TensorFlow-%s' % local_tf_version
+
+homepage = 'https://github.com/uber/horovod'
+description = "Horovod is a distributed training framework for TensorFlow."
+
+toolchain = {'name': 'foss', 'version': '2022a'}
+
+builddependencies = [
+    ('CMake', '3.23.1'),
+    ('flatbuffers', '2.0.7'),
+]
+dependencies = [
+    ('CUDA', '11.7.0', '', SYSTEM),
+    ('UCX-CUDA', '1.12.1', local_cuda_suffix),
+    ('NCCL', '2.12.12', local_cuda_suffix),
+    ('Python', '3.10.4'),
+    ('PyYAML', '6.0'),
+    ('TensorFlow', local_tf_version, local_cuda_suffix),
+]
+
+use_pip = True
+sanity_pip_check = True
+
+preinstallopts = 'HOROVOD_WITH_MPI=1 HOROVOD_GPU_ALLREDUCE=NCCL HOROVOD_GPU_BROADCAST=NCCL '
+preinstallopts += 'HOROVOD_WITH_TENSORFLOW=1 HOROVOD_WITHOUT_PYTORCH=1 HOROVOD_WITHOUT_MXNET=1 '
+
+# Bug in CMake causes a race condition on horovod_cuda_kernels_generated_cuda_kernels.cu.o.NVCC-depend
+maxparallel = 1
+
+exts_list = [
+    ('cloudpickle', '2.2.1', {
+        'checksums': ['d89684b8de9e34a2a43b3460fbca07d09d6e25ce858df4d5a44240403b6178f5'],
+    }),
+    ('horovod', version, {
+        'checksums': ['8a76a98266579de46a1b1cde53d5ec115fc163ffdaa65a8f771aee936e804b33'],
+    }),
+]
+
+sanity_check_paths = {
+    'files': ['bin/horovodrun'],
+    'dirs': ['lib/python%(pyshortver)s/site-packages'],
+}
+
+moduleclass = 'tools'

o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.11-CUDA-11.4.1-v2.eb

@@ -12,6 +12,7 @@ toolchain = {'name': 'NVHPC', 'version': '21.11'}
 
 source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
 sources = [SOURCELOWER_TAR_GZ]
+checksums = ['8f2d159d2d846979b1380e9552f56e4365f5ec71d54a05077ddb244719d70fc3']
 
 dependencies = [
     ('UCX', '1.11.2', '-GCC-10.2.0-CUDA-11.4.1', True),

o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.9-CUDA-11.4.1-v2.eb

@@ -12,6 +12,7 @@ toolchain = {'name': 'NVHPC', 'version': '21.9'}
 
 source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
 sources = [SOURCELOWER_TAR_GZ]
+checksums = ["8f2d159d2d846979b1380e9552f56e4365f5ec71d54a05077ddb244719d70fc3"]
 
 dependencies = [
     ('UCX', '1.11.2', '-CUDA-11.4.1'),

o/OpenMPI/OpenMPI-4.0.7-NVHPC-21.9-CUDA-11.4.1.eb

@@ -12,6 +12,7 @@ toolchain = {'name': 'NVHPC', 'version': '21.9'}
 
 source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
 sources = [SOURCELOWER_TAR_GZ]
+checksums = ['269a4106312c80a9a6991da7f7c342195b73deea387048887e77e7aedc6dbf2d']
 
 dependencies = [
     ('UCX', '1.11.2', versionsuffix),

o/OpenMPI/OpenMPI-4.1.2-NVHPC-22.2-CUDA-11.6.0-v2.eb

@@ -12,6 +12,7 @@ toolchain = {'name': 'NVHPC', 'version': '22.2'}
 
 source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
 sources = [SOURCELOWER_TAR_GZ]
+checksums = ['a400719b04375cd704d2ed063a50e42d268497a3dfede342986ab7a8d7e8dcf0']
 
 dependencies = [
     ('UCX', '1.12.0', '-NVHPC-22.2-CUDA-11.6.0', True),

o/OpenMPI/OpenMPI-4.1.2-NVHPC-22.2-CUDA-11.6.0.eb

@@ -12,6 +12,7 @@ toolchain = {'name': 'NVHPC', 'version': '22.2'}
 
 source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
 sources = [SOURCELOWER_TAR_GZ]
+checksums = ['a400719b04375cd704d2ed063a50e42d268497a3dfede342986ab7a8d7e8dcf0']
 
 dependencies = [
     ('UCX', '1.12.0', '-GCC-10.2.0-CUDA-11.6.0', True),

s/Siesta/Siesta-4.1.5-intel-2022a.eb

@@ -0,0 +1,30 @@
+# IT4Innovations 2023
+# JK
+
+name = 'Siesta'
+version = '4.1.5'
+
+homepage = 'http://departments.icmab.es/leem/siesta'
+description = """SIESTA is both a method and its computer program implementation, to perform efficient electronic
+ structure calculations and ab initio molecular dynamics simulations of molecules and solids."""
+
+toolchain = {'name': 'intel', 'version': '2022a'}
+toolchainopts = {'usempi': True, 'precise': True}
+
+source_urls = ['https://gitlab.com/siesta-project/siesta/-/releases/v%(version)s/downloads']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['518df31aa6213af5e24cc73abb537b2c89a925b487171f5339d743d0c7140b3f']
+
+dependencies = [
+    ('netCDF-Fortran', '4.6.0'),
+    ('METIS', '5.1.0'),
+    ('ELPA', '2021.11.001'),
+]
+
+# transiesta is now siesta --electrode
+# nebreakujeme user habit a existujici skripty
+with_transiesta = True
+
+# runtest = 'check'
+
+moduleclass = 'phys'

w/WIEN2k/WIEN2k-23.2-intel-2021a.eb

@@ -0,0 +1,73 @@
+# IT4Innovations 2023
+# JK
+
+name = 'WIEN2k'
+version = '23.2'
+
+homepage = 'http://www.wien2k.at/'
+description = """The program package WIEN2k allows to perform electronic structure calculations of solids
+using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave
+((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations.
+WIEN2k is an all-electron scheme including relativistic effects and has many features."""
+
+toolchain = {'name': 'intel', 'version': '2021a'}
+
+sources = ['%(name)s_%(version)s.tar']
+patches = [
+    'WIEN2k-21.1_fix_libxc_for_lapw0_mpi.patch',
+#    'WIEN2k-21.1_fix_system_stderr_redirection.patch',
+]
+checksums = [
+    {'WIEN2k_23.2.tar': '8ae0dda4b6d960c37f359b3d4198dd3953058efe2eae94083e91ddd619392cce'},
+    {'WIEN2k-21.1_fix_libxc_for_lapw0_mpi.patch': '1cc480a4824d9185ad5918dfc68c47bcb7826114626c8133d573be901bbdca84'},
+#    {'WIEN2k-21.1_fix_system_stderr_redirection.patch':
+#     'cdba467b0b6f2b310c2e1e2a3e6cabe75f8fd15ee0f7c14f8ef80c7e48073bdd'},
+]
+
+dependencies = [
+    ('Python', '3.9.5'),
+    ('Perl', '5.32.1'),
+    ('DFT-D3', '3.2.0'),
+    ('ELPA', '2021.05.001'),
+    ('FFTW', '3.3.9'),
+    ('libxc', '5.1.5'),
+]
+
+osdependencies = [('glibc-devel', 'libc6-dev')]  # required for libpthread.a
+
+# remote = 'pbsssh'
+# If using a Slurm batch system it is highly recommended to use
+# 'srun -n_NP_ _EXEC_' for wien_mpirun
+wien_mpirun = 'mpirun  -np _NP_ _EXEC_'
+use_remote = False
+mpi_remote = False
+wien_granularity = True
+taskset = 'no'
+
+# Change as needed, these are the defaults
+# nmatmax = 19000
+# nume = 6000
+
+fix_perl_shebang_for = [
+    'iniel_pressure_in2reader.pl_lapw',
+    'iniel_pressure_reader.pl_lapw',
+    'setrmt_lapw',
+    'elast_setup_input.pl_lapw',
+    'bashtime2csh.pl_lapw',
+]
+
+tests = [
+    # test case 1: NaCl
+    ('NaCl', '-b', '-i 3', [r'^:DIS.*0.1', r'^:ENE.*-1248.14']),
+    # test case 2: TiO2
+    ('TiO2',
+     '-b -numk 1000 -rkmax 7.5',
+     '-in1ef -cc 0.00001 -fc 0.5 -i 100',
+     [
+         r'^:ENE.*-4018.07',
+         r'^:FGL001.*\s+[0.]+\s+[0.]+\s+[0.]+\s+total forces',
+         r'^:FGL002.*15.*total forces',
+     ]),
+]
+
+moduleclass = 'chem'

w/WIEN2k/WIEN2k-23.2-intel-2022a.eb

@@ -0,0 +1,71 @@
+# IT4Innovations 2023
+# JK
+
+name = 'WIEN2k'
+version = '23.2'
+
+homepage = 'http://www.wien2k.at/'
+description = """The program package WIEN2k allows to perform electronic structure calculations of solids
+using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave
+((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations.
+WIEN2k is an all-electron scheme including relativistic effects and has many features."""
+
+toolchain = {'name': 'intel', 'version': '2022a'}
+
+sources = ['%(name)s_%(version)s.tar']
+patches = [
+    'WIEN2k-21.1_fix_libxc_for_lapw0_mpi.patch',
+#    '%(name)s-%(version)s_fix_system_stderr_redirection.patch',
+]
+checksums = [
+    {'WIEN2k_23.2.tar': '8ae0dda4b6d960c37f359b3d4198dd3953058efe2eae94083e91ddd619392cce'},
+    {'WIEN2k-21.1_fix_libxc_for_lapw0_mpi.patch': '1cc480a4824d9185ad5918dfc68c47bcb7826114626c8133d573be901bbdca84'},
+]
+
+dependencies = [
+    ('Python', '3.10.4'),
+    ('Perl', '5.34.1'),
+    ('DFT-D3', '3.2.0'),
+    ('ELPA', '2021.11.001'),
+    ('FFTW', '3.3.10'),
+    ('libxc', '5.2.3'),
+]
+
+osdependencies = [('glibc-devel', 'libc6-dev')]  # required for libpthread.a
+
+# remote = 'pbsssh'
+# If using a Slurm batch system it is highly recommended to use
+# 'srun -n_NP_ _EXEC_' for wien_mpirun
+wien_mpirun = 'mpirun  -np _NP_ _EXEC_'
+use_remote = False
+mpi_remote = False
+wien_granularity = True
+taskset = 'no'
+
+# Change as needed, these are the defaults
+# nmatmax = 19000
+# nume = 6000
+
+fix_perl_shebang_for = [
+    'iniel_pressure_in2reader.pl_lapw',
+    'iniel_pressure_reader.pl_lapw',
+    'setrmt_lapw',
+    'elast_setup_input.pl_lapw',
+    'bashtime2csh.pl_lapw',
+]
+
+tests = [
+    # test case 1: NaCl
+    ('NaCl', '-b', '-i 3', [r'^:DIS.*0.1', r'^:ENE.*-1248.14']),
+    # test case 2: TiO2
+    ('TiO2',
+     '-b -numk 1000 -rkmax 7.5',
+     '-in1ef -cc 0.00001 -fc 0.5 -i 100',
+     [
+         r'^:ENE.*-4018.07',
+         r'^:FGL001.*\s+[0.]+\s+[0.]+\s+[0.]+\s+total forces',
+         r'^:FGL002.*15.*total forces',
+     ]),
+]
+
+moduleclass = 'chem'