new file: o/OpenSSL/OpenSSL-1.1-test.eb

new file:   q/QMCPACK/QMCPACK-3.14.0-foss-2021a-Python-3.9.5-complex.eb
	new file:   q/QMCPACK/QMCPACK-3.14.0-intel-2020b-Python-3.8.6-complex.eb

o/OpenSSL/OpenSSL-1.1-test.eb

@@ -0,0 +1,45 @@
+# IT4Innovations
+# LK 2022
+
+easyblock = 'EB_OpenSSL_wrapper'
+
+name = 'OpenSSL'
+version = '1.1'
+minimum_openssl_version = '1.1.1'
+versionsuffix = '-test'
+
+homepage = 'https://www.openssl.org/'
+description = """The OpenSSL Project is a collaborative effort to develop a robust, commercial-grade, full-featured,
+ and Open Source toolchain implementing the Secure Sockets Layer (SSL v2/v3) and Transport Layer Security (TLS v1) 
+ protocols as well as a full-strength general purpose cryptography library. """
+
+toolchain = SYSTEM
+toolchainopts = {'pic': True}
+
+osdependencies = ['perl']
+
+wrap_system_openssl = False
+
+builddependencies = [('pkg-config', '0.29.2')]
+
+# This easyconfig will wrap the OpenSSL installation in the host system.
+# If the system provides the required binary, header files, and libraries for
+# this version of OpenSSL, the installation directory of this module will be
+# populated with symlinks to the system files. The minimum required version of
+# OpenSSL can be finely controled with 'minimum_openssl_version' (defaults to
+# easyconfig version).
+# If the host system does not have this version of OpenSSL (or with the option
+# wrap_system_openssl = False), EasyBuild will fall back to the following
+# component list, which will be build and installed as usual.
+
+components = [
+    (name, '1.1.1k', {
+        'easyblock': 'EB_OpenSSL',
+        'source_urls': ['https://www.openssl.org/source/'],
+        'sources': [SOURCELOWER_TAR_GZ],
+        'checksums': ['892a0875b9872acd04a9fde79b1f943075d5ea162415de3047c327df33fbaee5'],
+        'start_dir': '%(namelower)s-%(version)s',
+    }),
+]
+
+moduleclass = 'system'

q/QMCPACK/QMCPACK-3.14.0-foss-2021a-Python-3.9.5-complex.eb

@@ -0,0 +1,65 @@
+# IT4Innovations 2022
+# JK
+
+easyblock = 'CMakeMake'
+
+name = 'QMCPACK'
+version = '3.14.0'
+versionsuffix = "-Python-%(pyver)s-complex"
+
+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': 'foss', 'version': '2021a'}
+toolchainopts = {'opt': True, 'pic': True, 'usempi': True}
+
+source_urls = ['https://github.com/QMCPACK/qmcpack/archive/']
+sources = ['v%(version)s.tar.gz']
+
+builddependencies = [('CMake', '3.20.1')]
+
+dependencies = [
+    ('libxml2', '2.9.10'),
+    ('lxml', '4.6.3'),
+    ('Boost', '1.77.0'),
+    ('HDF5', '1.10.7'),
+    ('Python', '3.9.5'),
+    ('h5py', '3.2.1'),
+    ('SciPy-bundle', '2021.05'),
+    ('FFTW', '3.3.9'),
+#    ('PySCF', '2.0.1'),
+#    ('mpi4pyscf', '0.3.1'),
+]
+
+separate_build_dir = True
+
+configopts = ' -DENABLE_SOA=1 '
+configopts = ' -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx '
+configopts += ' -DHDF5_PREFER_PARALLEL=1 -DENABLE_PHDF5=1 '
+configopts += ' -DQMC_SYMLINK_TEST_FILES=0 '
+configopts += ' -DCMAKE_BUILD_TYPE=Release '
+configopts += ' -DQMC_OMP=ON '
+configopts += ' -DCMAKE_INSTALL_PREFIX=%(installdir)s'
+configopts += ' -DINSTALL_NEXUS=ON '
+configopts += ' -DBUILD_UNIT_TESTS=ON -DBUILD_MICRO_BENCHMARKS=ON '
+configopts += ' -DBUILD_AFQMC=ON ' # FCIQMC fails
+configopts += '-DQMC_COMPLEX=1'
+
+preinstallopts = [
+#    ' ctest -j128 -V short -LE unstable && ' # run CMake tests in parallel
+    ' mkdir -p %(installdir)s/nexus && ',
+    ' mkdir -p %(installdir)s/QMCTools && ',
+    ' cp -r %(builddir)s/qmcpack-%(version)s/nexus %(installdir)s/ && ',
+    ' cp %(builddir)s/qmcpack-%(version)s/src/QMCTools/*.py %(installdir)s/QMCTools/ && ',
+]
+
+
+modextrapaths = {'PYTHONPATH': ['nexus/lib', 'QMCTools']}
+
+sanity_check_paths = {
+    'files': ['bin/qmcpack_complex'],
+    'dirs': ['bin'],
+}
+
+moduleclass = 'phys'

q/QMCPACK/QMCPACK-3.14.0-intel-2020b-Python-3.8.6-complex.eb

@@ -0,0 +1,64 @@
+# IT4Innovations 2022
+# JK
+
+easyblock = 'CMakeMake'
+
+name = 'QMCPACK'
+version = '3.14.0'
+versionsuffix = "-Python-%(pyver)s-complex"
+
+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': '2020b'}
+toolchainopts = {'opt': True, 'usempi': True}
+
+source_urls = ['https://github.com/QMCPACK/qmcpack/archive/']
+sources = ['v%(version)s.tar.gz']
+
+builddependencies = [('CMake', '3.20.1')]
+
+# delete GCC from the module file - hack for compilation with intel toolchain
+dependencies = [
+    ('libxml2', '2.9.10'),
+    ('Boost', '1.74.0'),
+    ('HDF5', '1.10.7', '', ('iimpi', '2020b')),
+    ('Python', '3.8.6'),
+    ('h5py', '3.1.0'),
+    ('SciPy-bundle', '2020.11'),
+    ('FFTW', '3.3.8'),
+#   ('PySCF', '2.0.1'), # does not work with intel toolchain
+    ('GCC', '8.3.0-2.32', '', True), # downgrade from 9.3.0 to compile 3.14.0
+]
+
+separate_build_dir = True
+
+configopts = ' -DENABLE_SOA=1 '
+configopts += ' -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc '
+configopts += ' -DHDF5_PREFER_PARALLEL=1 -DENABLE_PHDF5=1 '
+configopts += ' -DQMC_SYMLINK_TEST_FILES=0 '
+configopts += ' -DCMAKE_BUILD_TYPE=Release '
+configopts += ' -DQMC_OMP=ON '
+configopts += ' -DCMAKE_INSTALL_PREFIX=%(installdir)s'
+configopts += ' -DINSTALL_NEXUS=ON '
+configopts += ' -DBUILD_UNIT_TESTS=ON -DBUILD_MICRO_BENCHMARKS=ON '
+configopts += ' -DBUILD_AFQMC=ON ' # FCIQMC fails
+configopts += '-DQMC_COMPLEX=1'
+
+preinstallopts = [
+#    ' ctest -j128 -V -R short -LE unstable && ' # run CMake tests in parallel
+    ' mkdir -p %(installdir)s/nexus && ',
+    ' mkdir -p %(installdir)s/QMCTools && ',
+    ' cp -r %(builddir)s/qmcpack-%(version)s/nexus %(installdir)s/ && ',
+    ' cp %(builddir)s/qmcpack-%(version)s/src/QMCTools/*.py %(installdir)s/QMCTools/ && ',
+]
+
+modextrapaths = {'PYTHONPATH': ['nexus/lib', 'QMCTools']}
+
+sanity_check_paths = {
+    'files': ['bin/qmcpack_complex'],
+    'dirs': ['bin'],
+}
+
+moduleclass = 'phys'