new file: l/libxc/libxc-5.1.2-intel-2022a.eb

modified:   o/OpenMPI/OpenMPI-4.1.4-NVHPC-22.7-CUDA-11.7.0.eb
	new file:   o/OpenMPI/OpenMPI-4.1.4-NVHPC-22.7-CUDA-11.7.0.eb.1
	new file:   q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-thermo_pw-GPU.eb
	new file:   q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-thermo_pw.eb
	modified:   w/WIEN2k/WIEN2k-23.2-intel-2022a.eb

l/libxc/libxc-5.1.2-intel-2022a.eb

@@ -0,0 +1,48 @@
+# IT4Innovations
+# lk 2023
+
+easyblock = 'CMakeMake'
+
+name = 'libxc'
+version = '5.1.2'
+
+homepage = 'https://www.tddft.org/programs/libxc'
+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', 'version': '2022a'}
+
+source_urls = ['https://www.tddft.org/programs/libxc/down.php?file=%(version)s/']
+sources = [SOURCE_TAR_GZ]
+checksums = ['180d52b5552921d1fac8a10869dd30708c0fb41dc202a3bbee0e36f43872718a']
+
+builddependencies = [
+    ('CMake', '3.23.1'),
+    ('Perl', '5.34.1'),
+]
+
+separate_build_dir = True
+
+local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_FORTRAN03=ON -DENABLE_XHOST=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',
+]
+
+parallel = 1
+
+# 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', 'share/cmake/Libxc'],
+}
+
+moduleclass = 'chem'

o/OpenMPI/OpenMPI-4.1.4-NVHPC-22.7-CUDA-11.7.0.eb

@@ -1,5 +1,5 @@
-# IT4Innovations 2023
+# IT4Innovations
-# JK
+# LK 2023
 
 name = 'OpenMPI'
 version = '4.1.4'
@@ -105,7 +105,4 @@ else:
                 'OMPI_MCA_oob_tcp_if_include': '10.0.0.0/8',
    }
 
-
-
-
 moduleclass = 'mpi'

o/OpenMPI/OpenMPI-4.1.4-NVHPC-22.7-CUDA-11.7.0.eb.1

@@ -0,0 +1,65 @@
+name = 'OpenMPI'
+version = '4.1.4'
+
+homepage = 'https://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-3 implementation."""
+
+toolchain = {'name': 'NVHPC', 'version': '22.7-CUDA-11.7.0'}
+
+source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_BZ2]
+patches = [
+    'OpenMPI-4.1.1_build-with-internal-cuda-header.patch',
+    'OpenMPI-4.1.1_opal-datatype-cuda-performance.patch',
+]
+checksums = [
+    '92912e175fd1234368c8730c03f4996fe5942e7479bb1d10059405e7f2b3930d',  # openmpi-4.1.4.tar.bz2
+    # OpenMPI-4.1.1_build-with-internal-cuda-header.patch
+    '63eac52736bdf7644c480362440a7f1f0ae7c7cae47b7565f5635c41793f8c83',
+    # OpenMPI-4.1.1_opal-datatype-cuda-performance.patch
+    'b767c7166cf0b32906132d58de5439c735193c9fd09ec3c5c11db8d5fa68750e',
+]
+
+builddependencies = [
+    ('pkgconf', '1.8.0'),
+    ('Perl', '5.34.1'),
+    ('Autotools', '20220317'),
+]
+
+dependencies = [
+    ('zlib', '1.2.12'),
+    ('hwloc', '2.7.1'),
+    ('libevent', '2.1.12'),
+    ('UCX', '1.12.1'),
+    ('UCX-CUDA', '1.12.1', '-CUDA-%(cudaver)s'),
+    ('libfabric', '1.15.1'),
+    ('PMIx', '4.1.2'),
+    ('UCC', '1.0.0'),
+    ('UCC-CUDA', '1.0.0', '-CUDA-%(cudaver)s'),
+]
+
+# Update configure to include changes from the "internal-cuda" patch
+# by running a subset of autogen.pl sufficient to achieve this
+# without doing the full, long-running regeneration.
+preconfigopts = ' && '.join([
+    'cd config',
+    'autom4te --language=m4sh opal_get_version.m4sh -o opal_get_version.sh',
+    'cd ..',
+    'autoconf',
+    'autoheader',
+    'aclocal',
+    'automake',
+    ''
+])
+
+# CUDA related patches and custom configure option can be removed if CUDA support isn't wanted.
+configopts = '--with-cuda=internal '
+configopts += ' CC=pgcc CXX=pgc++ FC=pgfortran'
+
+# disable MPI1 compatibility for now, see what breaks...
+# configopts += '--enable-mpi1-compatibility '
+
+# to enable SLURM integration (site-specific)
+# configopts += '--with-slurm --with-pmi=/usr/include/slurm --with-pmi-libdir=/usr'
+
+moduleclass = 'mpi'

q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-thermo_pw-GPU.eb

@@ -0,0 +1,67 @@
+# IT4Innovations
+# # LK 2023
+
+name = 'QuantumESPRESSO'
+version = '7.1'
+versionsuffix = '-thermo_pw-GPU'
+
+homepage = 'https://www.quantum-espresso.org'
+description = """Quantum ESPRESSO  is an integrated suite of computer codes
+for electronic-structure calculations and materials modeling at the nanoscale.
+It is based on density-functional theory, plane waves, and pseudopotentials
+(both norm-conserving and ultrasoft).
+"""
+
+toolchain = {'name': 'intel', 'version': '2022a'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+    toolchainopts = {'usempi': True, 'openmp': True,  'optarch': 'march=core-avx2', 'opt': 'O3'}
+else:
+    toolchainopts = {'usempi': True, 'openmp': True, 'opt': 'O3'}
+
+source_urls = [
+    'https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s',
+]
+sources = [
+    {
+        'filename': 'q-e-qe-%(version)s.tar.gz',
+        'extract_cmd': 'mkdir -p %(builddir)s/qe-%(version)s && tar xzvf %s --strip-components=1 -C $_',
+    },
+    {
+        'filename': 'qe-gipaw-%(version)s.tar.gz',
+        'source_urls': ['https://github.com/dceresoli/qe-gipaw/releases/download/%(version)s/']
+    },
+    {'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz',
+     'source_urls': ['https://github.com/wannier-developers/wannier90/archive/']
+    },
+    {
+        'filename': 'thermo_pw.1.7.1.tar.gz',
+        'source_urls': ['https://github.com/dalcorso/thermo_pw/releases/download/1.7.1/'],
+        'extract_cmd': 'cd %(builddir)s/qe-%(version)s && tar xzvf %s && cd thermo_pw && make join_qe',
+    },
+]
+checksums = [
+    'd56dea096635808843bd5a9be2dee3d1f60407c01dbeeda03f8256a3bcfc4eb6',  # q-e-qe-7.1.tar.gz
+    '0eee3f613d249ff14e8b891493fe68a3567188575ec7397a8fbe3a97cbf6cb69',  # qe-gipaw-7.1.tar.gz
+    '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254',  # wannier90-3.1.0.tar.gz
+    'a4fe924ac9306db4608156942af9334679b3c402c70ba82e3f024ce5677d3af0',  # thermo_pw.1.7.1.tar.gz
+]
+
+builddependencies = [('M4', '1.4.19')]
+
+dependencies = [
+    ('HDF5', '1.12.2'),
+    ('ELPA', '2021.11.001'),
+    ('libxc', '5.2.3'),
+    ('CUDA', '12.0.0', '', True)
+]
+
+# The third party packages should be installed separately and added as
+# dependencies.  The exception is w90, which is force built, and gipaw
+# which depends on qe source
+buildopts = 'all gwl xspectra couple epw gipaw w90 thermo_pw'
+
+# parallel build tends to fail
+parallel = 1
+
+moduleclass = 'chem'

q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-thermo_pw.eb

@@ -0,0 +1,66 @@
+# IT4Innovations
+# # LK 2023
+
+name = 'QuantumESPRESSO'
+version = '7.1'
+versionsuffix = '-thermo_pw'
+
+homepage = 'https://www.quantum-espresso.org'
+description = """Quantum ESPRESSO  is an integrated suite of computer codes
+for electronic-structure calculations and materials modeling at the nanoscale.
+It is based on density-functional theory, plane waves, and pseudopotentials
+(both norm-conserving and ultrasoft).
+"""
+
+toolchain = {'name': 'intel', 'version': '2022a'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+    toolchainopts = {'usempi': True, 'openmp': True,  'optarch': 'march=core-avx2', 'opt': 'O3'}
+else:
+    toolchainopts = {'usempi': True, 'openmp': True, 'opt': 'O3'}
+
+source_urls = [
+    'https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s',
+]
+sources = [
+    {
+        'filename': 'q-e-qe-%(version)s.tar.gz',
+        'extract_cmd': 'mkdir -p %(builddir)s/qe-%(version)s && tar xzvf %s --strip-components=1 -C $_',
+    },
+    {
+        'filename': 'qe-gipaw-%(version)s.tar.gz',
+        'source_urls': ['https://github.com/dceresoli/qe-gipaw/releases/download/%(version)s/']
+    },
+    {'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz',
+     'source_urls': ['https://github.com/wannier-developers/wannier90/archive/']
+    },
+    {
+        'filename': 'thermo_pw.1.7.1.tar.gz',
+        'source_urls': ['https://github.com/dalcorso/thermo_pw/releases/download/1.7.1/'],
+        'extract_cmd': 'cd %(builddir)s/qe-%(version)s && tar xzvf %s && cd thermo_pw && make join_qe',
+    },
+]
+checksums = [
+    'd56dea096635808843bd5a9be2dee3d1f60407c01dbeeda03f8256a3bcfc4eb6',  # q-e-qe-7.1.tar.gz
+    '0eee3f613d249ff14e8b891493fe68a3567188575ec7397a8fbe3a97cbf6cb69',  # qe-gipaw-7.1.tar.gz
+    '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254',  # wannier90-3.1.0.tar.gz
+    'a4fe924ac9306db4608156942af9334679b3c402c70ba82e3f024ce5677d3af0',  # thermo_pw.1.7.1.tar.gz
+]
+
+builddependencies = [('M4', '1.4.19')]
+
+dependencies = [
+    ('HDF5', '1.12.2'),
+    ('ELPA', '2021.11.001'),
+    ('libxc', '5.2.3'),
+]
+
+# The third party packages should be installed separately and added as
+# dependencies.  The exception is w90, which is force built, and gipaw
+# which depends on qe source
+buildopts = 'all gwl xspectra couple epw gipaw w90 thermo_pw'
+
+# parallel build tends to fail
+parallel = 1
+
+moduleclass = 'chem'

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

@@ -1,5 +1,5 @@
-# IT4Innovations 2023
+# IT4Innovations
-# JK
+# LK 2023
 
 name = 'WIEN2k'
 version = '23.2'
@@ -11,15 +11,21 @@ using density functional theory (DFT). It is based on the full-potential (linear
 WIEN2k is an all-electron scheme including relativistic effects and has many features."""
 
 toolchain = {'name': 'intel', 'version': '2022a'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+    toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2', 'pic': True}
+else:
+    toolchainopts = {'usempi': True, 'pic': True}
 
 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',
+#   '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 = [
@@ -54,18 +60,4 @@ fix_perl_shebang_for = [
     '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'