new file: a/ABINIT/ABINIT-9.4.1-intel-2020b.eb

modified:   a/ABINIT/ABINIT-9.4.2-intel-2020b.eb
	new file:   a/ANSYS/ANSYS-20.2-intel-2017c.eb
	new file:   g/grace/grace-5.1.25-intel-2020b.eb
	modified:   i/impi/impi-2017.4.239-iccifort-2017.8.262-GCC-6.3.0-2.27.eb
	new file:   o/OpenMPI/OpenMPI-4.1.1-AOCL-3.0.1-AOCC-3.1.0.eb
	new file:   q/QMCPACK/QMCPACK-3.11.0-intel-2020a-Python-3.8.2-test.eb
	new file:   s/Singularity/Singularity-3.8.3.eb

a/ABINIT/ABINIT-9.4.1-intel-2020b.eb

@@ -0,0 +1,69 @@
+# IT4Innovations
+# LK 2021
+
+easyblock = 'ConfigureMake'
+
+name = 'ABINIT'
+version = '9.4.1'
+
+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."""
+
+# AMD/intel cpu
+toolchain = {'name': 'intel', 'version': '2020b'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2', 'pic': True}
+else:
+   toolchainopts = {'usempi': True, 'pic': True}
+
+source_urls = ['https://www.abinit.org/sites/default/files/packages/']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['ec74133ef9d247cb6ad44c205675694919cf36d7f1682a9b85cae8bdecdc22a8']
+
+builddependencies = [
+    ('Python', '3.8.6'),
+]
+dependencies = [
+    ('libxc', '4.3.4'),
+    ('netCDF', '4.7.4'),
+    ('netCDF-Fortran', '4.5.3'),
+    ('HDF5', '1.10.7'),
+    ('Wannier90', '3.1.0'),
+]
+
+# Ensure MPI with intel wrappers.
+configopts = '--with-mpi="yes" --enable-openmp="no" '
+configopts += ' FC="mpiifort" CC="mpiicc" CXX="mpiicpc" '
+
+# 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" && '
+
+# '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/ABINIT/ABINIT-9.4.2-intel-2020b.eb

@@ -12,8 +12,14 @@ description = """ABINIT is a package whose main program allows one to find the t
  and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a
  planewave or wavelet basis."""
 
+# AMD/intel cpu
 toolchain = {'name': 'intel', 'version': '2020b'}
-toolchainopts = {'usempi': True, 'pic': True}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2', 'pic': True}
+else:
+   toolchainopts = {'usempi': True, 'pic': True}
+
 
 source_urls = ['https://www.abinit.org/sites/default/files/packages/']
 sources = [SOURCELOWER_TAR_GZ]

a/ANSYS/ANSYS-20.2-intel-2017c.eb

@@ -0,0 +1,22 @@
+# IT4Innovations
+# LK 2021
+
+name = 'ANSYS'
+version = '20.2'
+
+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 = {'name': 'intel', 'version': '2017c'}
+
+# create a zip file from the 3 install iso files.
+# make sure all files of the iso's are in the same directory.
+sources = ['ansys-20.2.tar.gz']
+
+import os
+license_server = os.getenv('EB_ANSYS_LICENSE_SERVER', 'license.it4i.cz')
+license_server_port = os.getenv('EB_ANSYS_LICENSE_SERVER_PORT', '2325:1055')
+
+moduleclass = 'tools'

g/grace/grace-5.1.25-intel-2020b.eb

@@ -0,0 +1,32 @@
+# IT4Innovations 2021
+# JK - update homepage a zdroje
+
+easyblock = 'ConfigureMake'
+
+name = 'grace'
+version = '5.1.25'
+
+homepage = 'https://plasma-gate.weizmann.ac.il/Grace/'
+description = """Grace is a WYSIWYG 2D plotting tool for X Windows System and Motif."""
+
+source_urls = ['https://plasma-gate.weizmann.ac.il/pub/grace/src/stable/']
+sources = [SOURCE_TAR_GZ]
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+
+#dependencies = [
+#    ('motif', '2.3.8', '', True),
+#    ('netCDF', '4.6.1'),
+#]
+
+#runtest = 'tests'
+
+# we also need to run make links right before or after make install.
+installopts = 'links'
+
+sanity_check_paths = {
+    'files': ['bin/xmgrace'],
+    'dirs': [],
+}
+
+moduleclass = 'vis'

i/impi/impi-2017.4.239-iccifort-2017.8.262-GCC-6.3.0-2.27.eb

@@ -33,4 +33,6 @@ modextravars = {
     'I_MPI_EXTRA_FILESYSTEM_LIST': 'lustre',
 }
 
+parallel = 1
+
 moduleclass = 'mpi'

o/OpenMPI/OpenMPI-4.1.1-AOCL-3.0.1-AOCC-3.1.0.eb

@@ -0,0 +1,63 @@
+# IT4Innovations
+# LK 2021
+
+name = 'OpenMPI'
+version = '4.1.1'
+versionsuffix = '-AOCL-3.0.1-AOCC-3.1.0'
+
+homepage = 'https://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-3 implementation."""
+
+toolchain =  {'name': 'GCC', 'version': '10.2.0'}
+
+source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_BZ2]
+patches = [
+    'OpenMPI-4.1.1_fix-bufferoverflow-in-common_ofi.patch',
+    'OpenMPI-4.0.6_remove-pmix-check-in-pmi-switch.patch'
+]
+checksums = [
+    'e24f7a778bd11a71ad0c14587a7f5b00e68a71aa5623e2157bafee3d44c07cda',  # openmpi-4.1.1.tar.bz2
+    # OpenMPI-4.1.1_fix-bufferoverflow-in-common_ofi.patch
+    'a189d834506f3d7c31eda6aa184598a3631ea24a94bc551d5ed1f053772ca49e',
+    # OpenMPI-4.0.6_remove-pmix-check-in-pmi-switch.patch
+    '8acee6c9b2b4bf12873a39b85a58ca669de78e90d26186e52f221bb4853abc4d',
+]
+
+builddependencies = [
+    ('pkg-config', '0.29.2'),
+]
+
+dependencies = [
+    ('hwloc', '2.4.1', '-AOCL-3.0.1-AOCC-3.1.0', True),
+    ('UCX', '1.10.0', '-AOCL-3.0.1-AOCC-3.1.0', True),
+]
+
+configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs '
+configopts += '--enable-mpirun-prefix-by-default '
+configopts += '--with-hwloc=$EBROOTHWLOC '  # hwloc support
+configopts += '--with-tm=/opt/pbs '  # Enable PBS
+configopts += '--enable-mpi-cxx '  # Enable building the C++ MPI bindings
+configopts += '--with-ucx=$EBROOTUCX CC="clang" CXX="clang++" FC="flang"'
+
+postinstallcmds = [
+    'echo "# By default, for Open MPI 4.0 and later, infiniband ports on a device are not used by default." >> %(installdir)s/etc/openmpi-mca-params.conf',
+    'echo "btl_openib_allow_ib = true" >> %(installdir)s/etc/openmpi-mca-params.conf',
+]
+
+import os
+if os.environ.get("CLUSTERNAME") in ["BARBORA"]:
+   modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx5_0',
+                'OMPI_MCA_btl_tcp_if_include': '10.33.4.0/24',
+                'OMPI_MCA_orte_base_help_aggregate': '0',
+   }
+elif os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx5_0',
+                'OMPI_MCA_orte_base_help_aggregate': '0',
+   }
+else:
+   modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx4_0',
+                'OMPI_MCA_oob_tcp_if_include': '10.0.0.0/8',
+   }
+
+moduleclass = 'mpi'

q/QMCPACK/QMCPACK-3.11.0-intel-2020a-Python-3.8.2-test.eb

@@ -0,0 +1,57 @@
+# IT4Innovations 2021
+# JK 2021
+
+easyblock = 'CMakeMake'
+
+name = 'QMCPACK'
+version = '3.11.0'
+versionsuffix = "-Python-%(pyver)s-test"
+
+homepage = "https://qmcpack.org/"
+description = """QMCPACK, is a modern high-performance open-source Quantum Monte Carlo (QMC) simulation code. Its main applications are electronic structure calculations of molecular, quasi-2D and solid-state systems. Variational Monte Carlo (VMC), diffusion Monte Carlo (DMC) and a number of other advanced QMC algorithms are implemented. Orbital space auxiliary field QMC (AFQMC) has recently been added. By directly solving the Schrodinger equation, QMC methods offer greater accuracy than methods such as density functional theory, but at a trade-off of much greater local_computational expense.
+"""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'opt': True, 'pic': True, 'usempi': True, 'optarch': 'march=core-avx2'}
+
+# AMD/intel cpu
+import os
+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) && "
+
+
+source_urls = ['https://github.com/QMCPACK/qmcpack/archive/']
+sources = ['v%(version)s.tar.gz']
+
+builddependencies = [('CMake', '3.16.4')]
+
+dependencies = [
+    ('libxml2', '2.9.10'),
+    ('Boost', '1.72.0'),
+    ('HDF5', '1.10.6', '', ('iimpi', '2020a')),
+    ('Python', '3.8.2'),
+    ('h5py', '2.10.0', '-Python-3.8.2'), # versionsuffix
+    ('numpy', '1.18.3', '-Python-3.8.2'),
+    ('matplotlib', '3.2.1', '-Python-3.8.2'),
+]
+
+separate_build_dir = True
+
+configopts = ' -DENABLE_SOA=1 '
+
+# prekopiruje nexus knihovny o kterych install file tvrdi, ze nejsou potreba
+# ale evidentne to bez nich nejede
+preinstallopts = [
+		  ' mkdir -p %(installdir)s/nexus && ',
+		  ' cp -r %(builddir)s/qmcpack-%(version)s/nexus/lib %(installdir)s/nexus/lib && ',
+]
+
+# prida nexus knihovny do PYTHONPATH
+modextrapaths = {'PYTHONPATH': 'nexus/lib'}
+
+sanity_check_paths = {
+    'files': ['bin/qmcpack'],
+    'dirs': ['bin'],
+}
+
+moduleclass = 'phys'

s/Singularity/Singularity-3.8.3.eb

@@ -0,0 +1,47 @@
+# IT4Innovations 
+# LK 2021
+
+# Dokoncit `make install` rucne, nejde bez ROOTa !!!
+# /apps/all/Singularity/3.7.0/etc/singularity/singularity.conf nv=yes !!!
+# Poslat info na tomas.karasek@vsb.cz o zmene...
+
+easyblock = 'ConfigureMake'
+
+name = 'Singularity'
+version = '3.8.3'
+
+homepage = 'https://github.com/sylabs/singularity'
+description = "Singularity is an open source container platform designed to be simple, fast, and secure. Singularity is optimized for EPC and HPC workloads, allowing untrusted users to run untrusted containers in a trusted way."
+
+toolchain = SYSTEM
+
+source_urls = ['https://github.com/hpcng/singularity/releases/download/v%s/' % version]
+sources = ['singularity-%(version)s.tar.gz']
+
+builddependencies = [
+        ('Go', '1.13.5'),
+]
+
+dependencies = [
+        ('squashfs-tools', '4.3'),
+]
+
+osdependencies = [
+    ('openssl-devel', 'libssl-dev', 'libopenssl-devel'),
+]
+
+skipsteps = ['configure']
+prebuildopts = './mconfig --prefix=%(installdir)s && '
+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/singularity'],
+    'dirs': ['bin', 'etc', 'libexec', 'var'],
+}
+
+moduleclass = 'tools'