new file: b/BerkeleyGW/BerkeleyGW-3.0.1-intel-2020b-Python-3.8.6.eb

new file: g/GDAL/GDAL-3.3.1-foss-2021a.eb new file: g/GDRCopy/GDRCopy-2.1-GCCcore-9.3.0-CUDA-11.2.2.eb new file: g/GDRCopy/GDRCopy-2.2-NVHPC-21.2-CUDA-11.2.2.eb new file: j/JUBE/JUBE-2.4.1.eb new file: o/ORCA/ORCA-5.0.0-OpenMPI-4.1.1.eb new file: o/ORCA/ORCA-5.0.1-OpenMPI-4.1.1.eb new file: o/OpenMPI/OpenMPI-4.0.5-GCCcore-9.3.0-CUDA-11.2.2-devel.eb new file: o/OpenMPI/OpenMPI-4.0.5-GCCcore-9.3.0-CUDA-11.2.2.eb new file: o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2-UCX-11.1.0-rc2.eb new file: o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2-test.eb new file: o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.2-CUDA-11.2.2.eb new file: s/Schrodinger/Schrodinger_2021-3_Linux-x86_64.eb new file: s/spirit/spirit-2.1.1-CUDA-10.2.89.eb new file: t/Trim_Galore/Trim_Galore-0.6.6-GCC-10.2.0-Python-2.7.18.eb new file: u/UCX/: new file: u/UCX/UCX-1.11.0-rc1-NVHPC-21.2-CUDA-11.2.2.eb new file: u/UCX/UCX-1.9.0-GCCcore-9.3.0-CUDA-11.2.2-devel.eb new file: u/UCX/UCX-1.9.0-GCCcore-9.3.0-CUDA-11.2.2.eb modified: u/UCX/UCX-1.9.0-NVHPC-21.2-CUDA-11.2.2.eb new file: u/UCX/UCX-1.9.0-m4.patch new file: v/VASP/VASP-6.2.1-intel-2020b-mkl=sequential.eb new file: y/Yambo/Yambo-5.0.3-intel-2020a.eb
2025-04-04 06:11:36 +01:00 · 2021-08-09 08:31:32 +02:00 · 2021-08-09 08:31:32 +02:00 · 1f2c7b3d95
commit 1f2c7b3d95
parent 373d9e445c
23 changed files with 990 additions and 2 deletions
--- a/b/BerkeleyGW/BerkeleyGW-3.0.1-intel-2020b-Python-3.8.6.eb
+++ b/b/BerkeleyGW/BerkeleyGW-3.0.1-intel-2020b-Python-3.8.6.eb
@ -0,0 +1,28 @@
+# IT4Innovations 2021
+# LK JK
+
+name = 'BerkeleyGW'
+version = '3.0.1'
+versionsuffix = '-Python-%(pyver)s'
+
+homepage = 'https://www.berkeleygw.org'
+description = """The BerkeleyGW Package is a set of computer codes that calculates the quasiparticle
+ properties and the optical responses of a large variety of materials from bulk periodic crystals to
+ nanostructures such as slabs, wires and molecules."""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+toolchainopts = {'usempi': True, 'openmp': True, 'precise': True}
+
+source_urls = ['https://berkeley.box.com/shared/static/']
+sources = [{'download_filename': 'm1dgnhiemo47lhxczrn6si71bwxoxor8.gz', 'filename': SOURCE_TAR_GZ}]
+
+dependencies = [
+    ('ELPA', '2019.11.001'),
+    ('Python', '3.8.6'),
+    ('h5py', '2.10.0', versionsuffix),
+]
+
+# two tests failing (Si-EPM_subspace_cplx) with the intel toolchain, a few more if on skylake
+runtest = False
+
+moduleclass = 'phys'
--- a/g/GDAL/GDAL-3.3.1-foss-2021a.eb
+++ b/g/GDAL/GDAL-3.3.1-foss-2021a.eb
@ -0,0 +1,60 @@
+easyblock = 'ConfigureMake'
+
+name = 'GDAL'
+version = '3.3.1'
+
+homepage = 'https://www.gdal.org'
+description = """GDAL is a translator library for raster geospatial data formats that is released under an X/MIT style
+ Open Source license by the Open Source Geospatial Foundation. As a library, it presents a single abstract data model
+ to the calling application for all supported formats. It also comes with a variety of useful commandline utilities for
+ data translation and processing."""
+
+toolchain = {'name': 'foss', 'version': '2021a'}
+toolchainopts = {'usempi': True}
+
+source_urls = ['https://download.osgeo.org/gdal/%(version)s/']
+sources = [SOURCELOWER_TAR_XZ]
+
+builddependencies = [
+    ('pkg-config', '0.29.2'),
+]
+
+dependencies = [
+    ('Python', '3.9.5'),
+    ('netCDF', '4.8.0'),
+    ('expat', '2.2.9'),
+    ('GEOS', '3.9.1'),
+    ('SQLite', '3.35.4'),
+    ('libxml2', '2.9.10'),
+    ('libpng', '1.6.37'),
+    ('libjpeg-turbo', '2.0.6'),
+    ('JasPer', '2.0.28'),
+    ('LibTIFF', '4.2.0'),
+    ('zlib', '1.2.11'),
+    ('cURL', '7.76.0'),
+    ('PCRE2', '10.36'),
+    ('PROJ', '8.0.1'),
+    ('libgeotiff', '1.6.0'),
+    ('SciPy-bundle', '2021.05'),
+    ('HDF5', '1.10.7'),
+    ('HDF', '4.2.15'),
+]
+
+preconfigopts = "sed -e 's/-llapack/\$LIBLAPACK/g' -i.eb configure && "
+configopts = '--with-expat=$EBROOTEXPAT --with-libz=$EBROOTLIBZ'
+configopts += ' --with-hdf5=$EBROOTHDF5 --with-netcdf=$EBROOTNETCDF'
+configopts += ' --with-xml2=yes --with-geos=$EBROOTGEOS/bin/geos-config --with-jpeg=$EBROOTLIBJPEGMINTURBO'
+configopts += ' --with-png=$EBROOTLIBPNG --with-sqlite3=$EBROOTSQLITE --with-jasper=$EBROOTJASPER'
+configopts += ' --with-libtiff=$EBROOTLIBTIFF --with-pcre=$EBROOTPCRE2 --with-python=$EBROOTPYTHON/bin/python'
+configopts += ' --with-geotiff=$EBROOTLIBGEOTIFF --with-hdf4=$EBROOTHDF'
+
+modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
+
+sanity_check_paths = {
+    'files': ['lib/libgdal.a', 'lib/libgdal.%s' % SHLIB_EXT],
+    'dirs': ['bin', 'include', 'lib/python%(pyshortver)s/site-packages']
+}
+
+sanity_check_commands = ["python -c 'import osgeo.gdal'"]
+
+moduleclass = 'data'
--- a/g/GDRCopy/GDRCopy-2.1-GCCcore-9.3.0-CUDA-11.2.2.eb
+++ b/g/GDRCopy/GDRCopy-2.1-GCCcore-9.3.0-CUDA-11.2.2.eb
@ -0,0 +1,60 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'ConfigureMake'
+
+name = 'GDRCopy'
+version = '2.1'
+versionsuffix = '-CUDA-11.2.2'
+
+homepage = 'https://github.com/NVIDIA/gdrcopy'
+description = "A low-latency GPU memory copy library based on NVIDIA GPUDirect RDMA technology."
+
+toolchain = {'name': 'GCCcore', 'version': '9.3.0'}
+toolchainopts = {'pic': True}
+
+github_account = 'NVIDIA'
+source_urls = [GITHUB_SOURCE]
+sources = ['v%(version)s.tar.gz']
+checksums = ['cecc7dcc071107f77396f5553c9109790b6d2298ae29eb2dbbdd52b2a213e4ea']
+
+builddependencies = [
+    ('binutils', '2.34'),
+    ('Autotools', '20200321'),
+    ('pkg-config', '0.29.2'),
+]
+
+dependencies = [
+    ('Check', '0.15.2'),
+    ('CUDAcore', '11.2.2', '', True),
+]
+
+# This easyconfig only installs the library and binaries of GDRCopy. Please
+# keep in mind that GDRCopy also needs the following kernel modules at runtime:
+#
+# 1. Kernel module for GDRCopy: improves Host to GPU communication
+#    https://github.com/NVIDIA/gdrcopy
+#    RPM: 'gdrcopy-kmod', DEB: 'gdrdrv-dkms'
+#    Requirements: version of GDRCopy kernel module (gdrdrv.ko) >= 2.0
+#
+# 2. (optional) Kernel module for GPUDirect RDMA: improves GPU to GPU communication
+#    https://github.com/Mellanox/nv_peer_memory
+#    RPM: 'nvidia_peer_memory'
+#    Requirements: Mellanox HCA with MLNX_OFED 2.1
+#
+# These kernel modules are not listed as system dependencies to lower the system
+# requirements to build this easyconfig, as they are not needed for the build.
+
+skipsteps = ['configure']
+
+local_envopts = "PREFIX=%(installdir)s CUDA=$EBROOTCUDACORE"
+prebuildopts = "PATH=$PATH:/sbin "  # ensures that ldconfig is found
+buildopts = "config lib exes %s" % local_envopts
+installopts = local_envopts
+
+sanity_check_paths = {
+    'files': ['bin/copybw', 'bin/copylat', 'bin/sanity', 'lib/libgdrapi.%s' % SHLIB_EXT],
+    'dirs': ['include'],
+}
+
+moduleclass = 'lib'
--- a/g/GDRCopy/GDRCopy-2.2-NVHPC-21.2-CUDA-11.2.2.eb
+++ b/g/GDRCopy/GDRCopy-2.2-NVHPC-21.2-CUDA-11.2.2.eb
@ -0,0 +1,58 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'ConfigureMake'
+
+name = 'GDRCopy'
+version = '2.2'
+versionsuffix = '-CUDA-11.2.2'
+
+homepage = 'https://github.com/NVIDIA/gdrcopy'
+description = "A low-latency GPU memory copy library based on NVIDIA GPUDirect RDMA technology."
+
+toolchain = {'name': 'NVHPC', 'version': '21.2'}
+toolchainopts = {'pic': True}
+
+github_account = 'NVIDIA'
+source_urls = [GITHUB_SOURCE]
+sources = ['v%(version)s.tar.gz']
+
+builddependencies = [
+    ('Autotools', '20200321'),
+    ('pkg-config', '0.29.2'),
+]
+
+dependencies = [
+    ('Check', '0.15.2'),
+    ('CUDAcore', '11.2.2', '', True),
+]
+
+# This easyconfig only installs the library and binaries of GDRCopy. Please
+# keep in mind that GDRCopy also needs the following kernel modules at runtime:
+#
+# 1. Kernel module for GDRCopy: improves Host to GPU communication
+#    https://github.com/NVIDIA/gdrcopy
+#    RPM: 'gdrcopy-kmod', DEB: 'gdrdrv-dkms'
+#    Requirements: version of GDRCopy kernel module (gdrdrv.ko) >= 2.0
+#
+# 2. (optional) Kernel module for GPUDirect RDMA: improves GPU to GPU communication
+#    https://github.com/Mellanox/nv_peer_memory
+#    RPM: 'nvidia_peer_memory'
+#    Requirements: Mellanox HCA with MLNX_OFED 2.1
+#
+# These kernel modules are not listed as system dependencies to lower the system
+# requirements to build this easyconfig, as they are not needed for the build.
+
+skipsteps = ['configure']
+
+local_envopts = "PREFIX=%(installdir)s CUDA=$EBROOTCUDACORE"
+prebuildopts = "PATH=$PATH:/sbin "  # ensures that ldconfig is found
+buildopts = "config lib exes %s" % local_envopts
+installopts = local_envopts
+
+sanity_check_paths = {
+    'files': ['bin/copybw', 'bin/copylat', 'bin/sanity', 'lib/libgdrapi.%s' % SHLIB_EXT],
+    'dirs': ['include'],
+}
+
+moduleclass = 'lib'
--- a/j/JUBE/JUBE-2.4.1.eb
+++ b/j/JUBE/JUBE-2.4.1.eb
@ -0,0 +1,31 @@
+easyblock = "VersionIndependentPythonPackage"
+
+name = "JUBE"
+version = "2.4.1"
+
+homepage = "https://www.fz-juelich.de/jsc/jube"
+description = """The JUBE benchmarking environment provides a script based
+framework to easily create benchmark sets, run those sets on different
+computer systems and evaluate the results.
+"""
+
+toolchain = SYSTEM
+
+source_urls = ['https://apps.fz-juelich.de/jsc/jube/jube2/download.php?file=']
+sources = [SOURCE_TAR_GZ]
+checksums = ['d5d4a33fd339c7cd721a2836998605b9e492455c7bf755c64c7fd45e07be9016']
+
+options = {'modulename': 'jube2'}
+
+sanity_check_paths = {
+    'files': ['bin/jube'],
+    'dirs': [],
+}
+
+modextrapaths = {
+    'JUBE_INCLUDE_PATH': 'platform/slurm'
+}
+
+modluafooter = 'execute {cmd=\'eval "$(jube complete)"\',modeA={"load"}}'
+
+moduleclass = 'tools'
--- a/o/ORCA/ORCA-5.0.0-OpenMPI-4.1.1.eb
+++ b/o/ORCA/ORCA-5.0.0-OpenMPI-4.1.1.eb
@ -0,0 +1,37 @@
+# IT4Innovations 2021
+# LK JK
+
+easyblock = "PackedBinary"
+
+name = "ORCA"
+version = '5.0.0'
+versionsuffix = '-OpenMPI-4.1.1'
+
+homepage = 'http://cec.mpg.de/forum/'
+description = """ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry
+ with specific emphasis on spectroscopic properties of open-shell molecules.
+  It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single-
+ and multireference correlated ab initio methods.
+ It can also treat environmental and relativistic effects."""
+
+toolchain = SYSTEM
+
+# Download from https://orcaforum.kofo.mpg.de
+sources = ['orca_5_0_0_linux_x86-64_openmpi411.tar.xz']
+checksums = ['36ac4019d4b491f4caaaf36b1f498c44'] # static version
+# checksums = ['985c73d96e227cee0eb0db08f57d52a2'] # shared version
+dependencies = [('OpenMPI', '4.1.1', '-GCC-10.3.0')]
+
+sanity_check_paths = {
+    'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cpscf',
+                                             'eprnmr', 'gtoint', 'mdci', 'mp2', 'mrci', 'pc',
+                                             'rocis', 'scf', 'scfgrad', 'soc'] for y in ['', '_mpi']] +
+             ['orca_%s' % x for x in ['2mkl', 'asa', 'chelpg', 'ciprep', 'eca', 'ecplib',
+                                      'euler', 'fci', 'fitpes', 'gstep', 'loc', 'mapspc',
+                                      'md', 'mergefrag', 'ndoint', 'numfreq', 'plot',
+                                      'pltvib', 'pop', 'rel', 'vib', 'vpot']] +
+             ['orca'],
+    'dirs': [],
+}
+
+moduleclass = 'chem'
--- a/o/ORCA/ORCA-5.0.1-OpenMPI-4.1.1.eb
+++ b/o/ORCA/ORCA-5.0.1-OpenMPI-4.1.1.eb
@ -0,0 +1,36 @@
+# IT4Innovations 2021
+# LK JK
+
+easyblock = "PackedBinary"
+
+name = "ORCA"
+version = '5.0.1'
+versionsuffix = '-OpenMPI-4.1.1'
+
+homepage = 'http://cec.mpg.de/forum/'
+description = """ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry
+ with specific emphasis on spectroscopic properties of open-shell molecules.
+  It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single-
+ and multireference correlated ab initio methods.
+ It can also treat environmental and relativistic effects."""
+
+toolchain = SYSTEM
+
+# Download from https://orcaforum.kofo.mpg.de
+sources = ['orca_5_0_1_linux_x86-64_openmpi411.tar.xz']
+checksums = ['aea3885f746f35e24485384a374c1217']
+dependencies = [('OpenMPI', '4.1.1', '-GCC-10.3.0')]
+
+sanity_check_paths = {
+    'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cpscf',
+                                             'eprnmr', 'gtoint', 'mdci', 'mp2', 'mrci', 'pc',
+                                             'rocis', 'scf', 'scfgrad', 'soc'] for y in ['', '_mpi']] +
+             ['orca_%s' % x for x in ['2mkl', 'asa', 'chelpg', 'ciprep', 'eca', 'ecplib',
+                                      'euler', 'fci', 'fitpes', 'gstep', 'loc', 'mapspc',
+                                      'md', 'mergefrag', 'ndoint', 'numfreq', 'plot',
+                                      'pltvib', 'pop', 'rel', 'vib', 'vpot']] +
+             ['orca'],
+    'dirs': [],
+}
+
+moduleclass = 'chem'
--- a/o/OpenMPI/OpenMPI-4.0.5-GCCcore-9.3.0-CUDA-11.2.2-devel.eb
+++ b/o/OpenMPI/OpenMPI-4.0.5-GCCcore-9.3.0-CUDA-11.2.2-devel.eb
@ -0,0 +1,52 @@
+# IT4Innovations 2021
+# LK
+
+name = 'OpenMPI'
+version = '4.0.5'
+versionsuffix = '-CUDA-11.2.2-devel'
+
+homepage = 'https://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-3 implementation."""
+
+toolchain = {'name': 'GCCcore', 'version': '9.3.0'}
+
+source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_GZ]
+
+dependencies = [
+    ('binutils', '2.34'),
+    ('UCX', '1.9.0', versionsuffix),
+    ('CUDAcore', '11.2.2', '', True),
+    ('GDRCopy', '2.1', '-CUDA-11.2.2'),
+]
+
+configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs '
+configopts += '--with-hwloc=$EBROOTHWLOC '  # hwloc support
+configopts += '--enable-mpirun-prefix-by-default '
+configopts += '--with-tm=/opt/pbs '  # Enable PBS
+configopts += '--enable-mpi-cxx '  # Enable building the C++ MPI bindings
+configopts += '--with-ucx=$EBROOTUCX '
+configopts += '--with-cuda=$EBROOTCUDACORE '
+configopts += '--enable-debug '
+
+osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')]
+
+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',
+]
+
+libs = ["mpi_mpifh", "mpi", "ompitrace", "open-pal", "open-rte"]
+
+sanity_check_paths = {
+    'files': [
+        "bin/%s" %
+        binfile for binfile in [
+            "ompi_info", "opal_wrapper", "orterun"]] + [
+                "lib/lib%s.%s" %
+                (libfile, SHLIB_EXT) for libfile in libs] + [
+                    "include/%s.h" %
+                    x for x in [
+                        "mpi-ext", "mpif-config", "mpif", "mpi", "mpi_portable_platform"]], 'dirs': [], }
+
+moduleclass = 'mpi'
--- a/o/OpenMPI/OpenMPI-4.0.5-GCCcore-9.3.0-CUDA-11.2.2.eb
+++ b/o/OpenMPI/OpenMPI-4.0.5-GCCcore-9.3.0-CUDA-11.2.2.eb
@ -0,0 +1,51 @@
+# IT4Innovations 2021
+# LK
+
+name = 'OpenMPI'
+version = '4.0.5'
+versionsuffix = '-CUDA-11.2.2'
+
+homepage = 'https://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-3 implementation."""
+
+toolchain = {'name': 'GCCcore', 'version': '9.3.0'}
+
+source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_GZ]
+
+dependencies = [
+    ('binutils', '2.34'),
+    ('UCX', '1.9.0', versionsuffix),
+    ('CUDAcore', '11.2.2', '', True),
+    ('GDRCopy', '2.1', versionsuffix),
+]
+
+configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs '
+configopts += '--with-hwloc=$EBROOTHWLOC '  # hwloc support
+configopts += '--enable-mpirun-prefix-by-default '
+configopts += '--with-tm=/opt/pbs '  # Enable PBS
+configopts += '--enable-mpi-cxx '  # Enable building the C++ MPI bindings
+configopts += '--with-ucx=$EBROOTUCX '
+configopts += '--with-cuda=$EBROOTCUDACORE '
+
+osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')]
+
+postinstallcmds = [
+    'echo "# By default, for Open MPI 4.0 and later, infiniband ports on a device are not used by default." >> %(installdir)s/etc/openmpi-mca-params.conf',
+    'echo "btl_openib_allow_ib = true" >> %(installdir)s/etc/openmpi-mca-params.conf',
+]
+
+libs = ["mpi_mpifh", "mpi", "ompitrace", "open-pal", "open-rte"]
+
+sanity_check_paths = {
+    'files': [
+        "bin/%s" %
+        binfile for binfile in [
+            "ompi_info", "opal_wrapper", "orterun"]] + [
+                "lib/lib%s.%s" %
+                (libfile, SHLIB_EXT) for libfile in libs] + [
+                    "include/%s.h" %
+                    x for x in [
+                        "mpi-ext", "mpif-config", "mpif", "mpi", "mpi_portable_platform"]], 'dirs': [], }
+
+moduleclass = 'mpi'
--- a/o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2-UCX-11.1.0-rc2.eb
+++ b/o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2-UCX-11.1.0-rc2.eb
@ -0,0 +1,32 @@
+# IT4Innovations 2021
+# LK
+
+name = 'OpenMPI'
+version = '4.0.5'
+versionsuffix = '-CUDA-11.2.2-UCX-11.1.0-rc2'
+
+homepage = 'https://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-3 implementation."""
+
+toolchain = {'name': 'NVHPC', 'version': '21.2'}
+
+source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_GZ]
+
+dependencies = [
+    ('UCX', '1.11.0-rc1', '-CUDA-11.2.2'),
+    ('CUDAcore', '11.2.2', '', True),
+    ('GDRCopy', '2.1', '-CUDA-11.2.2'),
+]
+
+preconfigopts = 'export CC="pgcc -noswitcherror" && export CXX="pgc++ -noswitcherror" && export FC="pgfortran -noswitcherror" && '
+
+configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs '
+configopts += '--with-hwloc=$EBROOTHWLOC '  # hwloc support
+configopts += '--enable-mpirun-prefix-by-default '
+configopts += '--with-tm=/opt/pbs '  # Enable PBS
+configopts += '--enable-mpi-cxx '  # Enable building the C++ MPI bindings
+configopts += '--with-ucx=$EBROOTUCX '
+configopts += '--with-cuda=$EBROOTCUDACORE '
+
+moduleclass = 'mpi'
--- a/o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2-test.eb
+++ b/o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2-test.eb
@ -0,0 +1,32 @@
+# IT4Innovations 2021
+# LK JK
+
+name = 'OpenMPI'
+version = '4.0.5'
+versionsuffix = '-CUDA-11.2.2-test'
+
+homepage = 'https://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-3 implementation."""
+
+toolchain = {'name': 'NVHPC', 'version': '21.2'}
+
+source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_GZ]
+
+dependencies = [
+    ('UCX', '1.9.0', '-CUDA-11.2.2'),
+    ('CUDAcore', '11.2.2', '', True),
+    ('GDRCopy', '2.1', '-CUDA-11.2.2'),
+]
+
+preconfigopts = 'export CC="pgcc -noswitcherror" && export CXX="pgc++ -noswitcherror" && export FC="pgfortran -noswitcherror" && '
+
+configopts = '--enable-shared --enable-mpi-thread-multiple --without-verbs '
+configopts += '--with-hwloc=$EBROOTHWLOC '  # hwloc support
+configopts += '--enable-mpirun-prefix-by-default '
+configopts += '--with-tm=/opt/pbs '  # Enable PBS
+configopts += '--enable-mpi-cxx '  # Enable building the C++ MPI bindings
+configopts += '--with-ucx=$EBROOTUCX '
+configopts += '--with-cuda=$EBROOTCUDACORE '
+
+moduleclass = 'mpi'
--- a/o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.2-CUDA-11.2.2.eb
+++ b/o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.2-CUDA-11.2.2.eb
@ -0,0 +1,32 @@
+# IT4Innovations 2021
+# LK
+
+name = 'OpenMPI'
+version = '4.0.6'
+versionsuffix = '-CUDA-11.2.2'
+
+homepage = 'https://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-3 implementation."""
+
+toolchain = {'name': 'NVHPC', 'version': '21.2'}
+
+source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_GZ]
+
+dependencies = [
+    ('UCX', '1.11.0-rc1', versionsuffix),
+    ('CUDAcore', '11.2.2', '', True),
+    ('GDRCopy', '2.1', versionsuffix),
+]
+
+preconfigopts = 'export CC="pgcc -noswitcherror" && export CXX="pgc++ -noswitcherror" && export FC="pgfortran -noswitcherror" && '
+
+configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs '
+configopts += '--with-hwloc=$EBROOTHWLOC '  # hwloc support
+configopts += '--enable-mpirun-prefix-by-default '
+configopts += '--with-tm=/opt/pbs '  # Enable PBS
+configopts += '--enable-mpi-cxx '  # Enable building the C++ MPI bindings
+configopts += '--with-ucx=$EBROOTUCX '
+configopts += '--with-cuda=$EBROOTCUDACORE '
+
+moduleclass = 'mpi'
--- a/s/Schrodinger/Schrodinger_2021-3_Linux-x86_64.eb
+++ b/s/Schrodinger/Schrodinger_2021-3_Linux-x86_64.eb
@ -0,0 +1,40 @@
+# IT4Innovations 2021
+# LK
+
+easyblock='Binary'
+
+name = "Schrodinger"
+version = "2021-3"
+versionsuffix = "_Linux-x86_64"
+
+homepage = 'http://www.schrodinger.com/'
+description = """ Schrödinger aims to provide integrated software solutions and services
+ that truly meet its customers’ needs. We want to empower researchers around the world to
+ achieve their goals of improving human health and quality of life through advanced local_computational
+ techniques that transform the way chemists design local_compounds and materials. """
+
+toolchain = SYSTEM
+
+#Schrodinger_Suites_2021-2_Linux-x86_64.tar
+sources = ['%(name)s_Suites_%(version)s%(versionsuffix)s.tar']
+
+#  -d <distribution-dir>... directory containing the install files
+#  -m ..................... manual mode (no automatically included modules)
+#  -b ..................... batch install
+#  -s <SCHRODINGER> ....... installation directory
+#  -k <tmpdir> ............ scratch directory
+#  -t <thirdparty-dir> .... install directory for third-party modules
+install_cmd = 'tar xfv Schrodinger_Suites_%(version)s%(versionsuffix)s.tar && '
+install_cmd += 'cd Schrodinger_Suites_%(version)s%(versionsuffix)s && '
+install_cmd += './INSTALL -d . -s %(installdir)s -k %(builddir)s -t %(installdir)s/thirdparty -b *'
+
+modextrapaths = {'SCHRODINGER': ''}
+
+modextravars = {'SCHROD_LICENSE_FILE': '/apps/licenses/Schrodinger/license.dat'}
+
+sanity_check_paths = {
+    'files': ["maestro", "desmond" ],
+    'dirs': ["thirdparty"]
+}
+
+moduleclass = 'chem'
--- a/s/spirit/spirit-2.1.1-CUDA-10.2.89.eb
+++ b/s/spirit/spirit-2.1.1-CUDA-10.2.89.eb
@ -0,0 +1,36 @@
+# IT4Innovations 2021
+# JK
+
+easyblock = 'CMakeMake'
+
+name = 'spirit'
+version = '2.1.1'
+versionsuffix = '-CUDA-10.2.89'
+
+homepage = 'https://spirit-code.github.io/'
+description = """Spirit is a platform-independent framework for spin dynamics, written in C++11. It combines the traditional cluster work, using using the command-line, with modern visualisation capabilites in order to maximize scientists' productivity."""
+
+toolchain = {'name':'GCC', 'version':'10.3.0'}
+
+source_urls = ['https://github.com/spirit-code/spirit/archive/refs/tags/']
+sources = ['%(version)s.tar.gz']
+
+builddependencies = [
+	('CMake', '3.16.2', '', True)
+]
+
+dependencies = [
+	('CUDA', '10.2.89', '', True),
+	('Qt5', '5.13.1', '', True),
+]
+
+configopts = ' -D SPIRIT_USE_CUDA=ON '
+
+preinstallopts = ' mkdir -p %(installdir)s/lib/python/ && '
+preinstallopts += ' cp -r %(builddir)s/%(name)s-%(version)s/core/python/* %(installdir)s/lib/python/ && '
+
+modextrapaths = {
+    'PYTHONPATH': 'lib/python/',
+}
+
+moduleclass = 'chem'
--- a/t/Trim_Galore/Trim_Galore-0.6.6-GCC-10.2.0-Python-2.7.18.eb
+++ b/t/Trim_Galore/Trim_Galore-0.6.6-GCC-10.2.0-Python-2.7.18.eb
@ -0,0 +1,55 @@
+# Contribution from the Crick HPC team
+# uploaded by J. Sassmannshausen
+#
+# Updated to version 0.6.2: Pavel Grochal (INUITS)
+# Updated to version 0.6.5: Alex Domingo (VUB)
+#
+# IT4Innovations JK 2021
+# easyconfig taken from
+# https://github.com/easybuilders/easybuild-easyconfigs/blob/develop/easybuild/easyconfigs/t/Trim_Galore/Trim_Galore-0.6.6-GCC-10.2.0-Python-2.7.18.eb
+#
+
+easyblock = 'Tarball'
+
+name = 'Trim_Galore'
+version = '0.6.6'
+versionsuffix = '-Python-%(pyver)s'
+
+homepage = 'https://www.bioinformatics.babraham.ac.uk/projects/trim_galore/'
+description = """Trim Galore is a wrapper around Cutadapt and FastQC to
+consistently apply adapter and quality trimming to FastQ files, with extra
+functionality for RRBS data."""
+
+toolchain = {'name': 'GCC', 'version': '10.2.0'}
+
+source_urls = ['https://github.com/FelixKrueger/TrimGalore/archive/']
+sources = ['%(version)s.tar.gz']
+checksums = ['b8db8ffd131d9d9e7c8532a5a1f1caee656c0c58d3eafd460fee3c39b9fcab5e']
+
+builddependencies = [('binutils', '2.35')]
+
+dependencies = [
+    ('Python', '2.7.18'),
+    ('Java', '11', '', True),
+    ('pigz', '2.6'),
+    ('Perl', '5.32.0'),
+    ('FastQC', '0.11.9', '-Java-%(javaver)s', True),
+    ('cutadapt', '1.18', versionsuffix),
+]
+
+postinstallcmds = [
+    "chmod +x %(installdir)s/%(namelower)s",
+    "sed -i '1 i#!/usr/bin/env perl' %(installdir)s/%(namelower)s",
+    "mkdir %(installdir)s/bin && mv %(installdir)s/%(namelower)s %(installdir)s/bin/%(namelower)s",
+]
+
+sanity_check_paths = {
+    'files': ["bin/trim_galore"],
+    'dirs': [],
+}
+
+sanity_check_commands = [
+    "trim_galore --help"
+]
+
+moduleclass = 'bio'
--- a/u/UCX/:
+++ b/u/UCX/:
@ -0,0 +1,51 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'ConfigureMake'
+
+name = 'UCX'
+version = '1.9.0'
+versionsuffix= '-CUDA-11.2.2-devel'
+
+homepage = 'http://www.openucx.org/'
+description = """Unified Communication X
+An open-source production grade communication framework for data centric
+and high-performance applications
+"""
+
+toolchain = {'name': 'NVHPC', 'version': '21.2'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://github.com/openucx/ucx/releases/download/v%(version)s']
+sources = ['%(namelower)s-%(version)s.tar.gz']
+patches = ['%(name)s-%(version)s-m4.patch']
+
+builddependencies = [
+    ('binutils', '2.34'),
+    ('Autotools', '20200321'),
+    ('pkg-config', '0.29.2'),
+]
+
+osdependencies = [OS_PKG_IBVERBS_DEV]
+
+dependencies = [
+    ('numactl', '2.0.13'),
+    ('CUDAcore', '11.2.2', '', True),
+    ('GDRCopy', '2.1', versionsuffix),
+]
+
+configure_cmd = "contrib/configure-release"
+
+configopts = '--enable-optimizations --enable-cma --enable-mt --with-verbs --with-gdrcopy=$EBROOTGDRCOPY '
+configopts += '--enable-debug-data --without-java --disable-doxygen-doc --with-cuda=$EBROOTCUDACORE'
+
+buildopts = 'V=1'
+
+sanity_check_paths = {
+    'files': ['bin/ucx_info', 'bin/ucx_perftest', 'bin/ucx_read_profile'],
+    'dirs': ['include', 'lib', 'share']
+}
+
+sanity_check_commands = ["ucx_info -d"]
+
+moduleclass = 'lib'
--- a/u/UCX/UCX-1.11.0-rc1-NVHPC-21.2-CUDA-11.2.2.eb
+++ b/u/UCX/UCX-1.11.0-rc1-NVHPC-21.2-CUDA-11.2.2.eb
@ -0,0 +1,49 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'ConfigureMake'
+
+name = 'UCX'
+version = '1.11.0-rc1'
+versionsuffix= '-CUDA-11.2.2'
+
+homepage = 'http://www.openucx.org/'
+description = """Unified Communication X
+An open-source production grade communication framework for data centric
+and high-performance applications
+"""
+
+toolchain = {'name': 'NVHPC', 'version': '21.2'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://github.com/openucx/ucx/archive/refs/tags/']
+sources = ['v%(version)s.tar.gz']
+
+builddependencies = [
+    ('binutils', '2.34'),
+    ('Autotools', '20200321'),
+    ('pkg-config', '0.29.2'),
+]
+
+osdependencies = [OS_PKG_IBVERBS_DEV]
+
+dependencies = [
+    ('numactl', '2.0.13'),
+    ('CUDAcore', '11.2.2', '', True),
+    ('GDRCopy', '2.1', versionsuffix),
+]
+
+
+configure_cmd = "./autogen.sh && contrib/configure-release"
+
+configopts = '--enable-optimizations --enable-cma --enable-mt --with-verbs --with-gdrcopy=$EBROOTGDRCOPY '
+configopts += '--without-java --disable-doxygen-doc --with-cuda=$EBROOTCUDACORE'
+
+buildopts = 'V=1'
+
+sanity_check_paths = {
+    'files': ['bin/ucx_info', 'bin/ucx_perftest', 'bin/ucx_read_profile'],
+    'dirs': ['include', 'lib', 'share']
+}
+
+moduleclass = 'lib'
--- a/u/UCX/UCX-1.9.0-GCCcore-9.3.0-CUDA-11.2.2-devel.eb
+++ b/u/UCX/UCX-1.9.0-GCCcore-9.3.0-CUDA-11.2.2-devel.eb
@ -0,0 +1,51 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'ConfigureMake'
+
+name = 'UCX'
+version = '1.9.0'
+versionsuffix= '-CUDA-11.2.2-devel'
+
+homepage = 'http://www.openucx.org/'
+description = """Unified Communication X
+An open-source production grade communication framework for data centric
+and high-performance applications
+"""
+
+toolchain = {'name': 'GCCcore', 'version': '9.3.0'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://github.com/openucx/ucx/releases/download/v%(version)s']
+sources = ['%(namelower)s-%(version)s.tar.gz']
+patches = ['%(name)s-%(version)s-m4.patch']
+
+builddependencies = [
+    ('binutils', '2.34'),
+    ('Autotools', '20200321'),
+    ('pkg-config', '0.29.2'),
+]
+
+osdependencies = [OS_PKG_IBVERBS_DEV]
+
+dependencies = [
+    ('numactl', '2.0.13'),
+    ('CUDAcore', '11.2.2', '', True),
+    ('GDRCopy', '2.1', '-CUDA-11.2.2'),
+]
+
+configure_cmd = "contrib/configure-release"
+
+configopts = '--enable-optimizations --enable-cma --enable-mt --with-verbs --with-gdrcopy=$EBROOTGDRCOPY '
+configopts += '--enable-debug-data --without-java --disable-doxygen-doc --with-cuda=$EBROOTCUDACORE'
+
+buildopts = 'V=1'
+
+sanity_check_paths = {
+    'files': ['bin/ucx_info', 'bin/ucx_perftest', 'bin/ucx_read_profile'],
+    'dirs': ['include', 'lib', 'share']
+}
+
+sanity_check_commands = ["ucx_info -d"]
+
+moduleclass = 'lib'
--- a/u/UCX/UCX-1.9.0-GCCcore-9.3.0-CUDA-11.2.2.eb
+++ b/u/UCX/UCX-1.9.0-GCCcore-9.3.0-CUDA-11.2.2.eb
@ -0,0 +1,51 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'ConfigureMake'
+
+name = 'UCX'
+version = '1.9.0'
+versionsuffix= '-CUDA-11.2.2'
+
+homepage = 'http://www.openucx.org/'
+description = """Unified Communication X
+An open-source production grade communication framework for data centric
+and high-performance applications
+"""
+
+toolchain = {'name': 'GCCcore', 'version': '9.3.0'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://github.com/openucx/ucx/releases/download/v%(version)s']
+sources = ['%(namelower)s-%(version)s.tar.gz']
+patches = ['%(name)s-%(version)s-m4.patch']
+
+builddependencies = [
+    ('binutils', '2.34'),
+    ('Autotools', '20200321'),
+    ('pkg-config', '0.29.2'),
+]
+
+osdependencies = [OS_PKG_IBVERBS_DEV]
+
+dependencies = [
+    ('numactl', '2.0.13'),
+    ('CUDAcore', '11.2.2', '', True),
+    ('GDRCopy', '2.1', versionsuffix),
+]
+
+configure_cmd = "contrib/configure-release"
+
+configopts = '--enable-optimizations --enable-cma --enable-mt --with-verbs --with-gdrcopy=$EBROOTGDRCOPY '
+configopts += '--without-java --disable-doxygen-doc --with-cuda=$EBROOTCUDACORE'
+
+buildopts = 'V=1'
+
+sanity_check_paths = {
+    'files': ['bin/ucx_info', 'bin/ucx_perftest', 'bin/ucx_read_profile'],
+    'dirs': ['include', 'lib', 'share']
+}
+
+sanity_check_commands = ["ucx_info -d"]
+
+moduleclass = 'lib'
--- a/u/UCX/UCX-1.9.0-NVHPC-21.2-CUDA-11.2.2.eb
+++ b/u/UCX/UCX-1.9.0-NVHPC-21.2-CUDA-11.2.2.eb
@ -18,7 +18,7 @@ toolchainopts = {'pic': True}

 source_urls = ['https://github.com/openucx/ucx/releases/download/v%(version)s']
 sources = ['%(namelower)s-%(version)s.tar.gz']
-#patches = ['%(name)s-%(version)s.patch']
+patches = ['%(name)s-%(version)s-m4.patch']

 builddependencies = [
    ('binutils', '2.34'),
@ -37,7 +37,7 @@ dependencies = [
 configure_cmd = "contrib/configure-release"

 configopts = '--enable-optimizations --enable-cma --enable-mt --with-verbs --with-gdrcopy=$EBROOTGDRCOPY '
-configopts += '--without-java --disable-doxygen-doc --with-cuda=$EBROOTCUDACORE '
+configopts += '--without-java --disable-doxygen-doc --with-cuda=$EBROOTCUDACORE'

 buildopts = 'V=1'

--- a/u/UCX/UCX-1.9.0-m4.patch
+++ b/u/UCX/UCX-1.9.0-m4.patch
@ -0,0 +1,29 @@
+--- config/m4/compiler.m4.orig	2021-06-24 07:28:54.839708130 +0200
+++ config/m4/compiler.m4	2021-06-24 07:31:32.540464829 +0200
+@@ -225,6 +225,12 @@
+                             $5])
+ ])
+ 
+# Suppress variable set but never used warning
+ADD_COMPILER_FLAG_IF_SUPPORTED([--diag_suppress 550],
+                               [--diag_suppress 550],
+                               [AC_LANG_SOURCE([[int main(){return 0;}]])],
+                               [],
+                               [])
+ 
+ #
+ # ADD_COMPILER_FLAG_IF_SUPPORTED
+@@ -477,6 +483,13 @@
+                                 [AC_LANG_SOURCE([[int main(int argc, char **argv){return 0;}]])])
+ 
+ 
+# Use of a const variable in a constant expression is nonstandard in C
+ADD_COMPILER_FLAG_IF_SUPPORTED([--diag_suppress 1902],
+                               [--diag_suppress 1902],
+                               [AC_LANG_SOURCE([[int main(){return 0;}]])],
+                               [],
+                               [])
+
+ #
+ # Check if "-pedantic" flag is supported
+ #
--- a/v/VASP/VASP-6.2.1-intel-2020b-mkl=sequential.eb
+++ b/v/VASP/VASP-6.2.1-intel-2020b-mkl=sequential.eb
@ -0,0 +1,63 @@
+# IT4Innovations 2021
+# LK JK
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '6.2.1'
+versionsuffix = '-mkl=sequential'
+
+homepage = 'http://www.vasp.at'
+description = """The Vienna Ab initio Simulation Package (VASP) is a local_computer program for atomic scale
+materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
+from first principles.
+
+To use VASP, You need academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs.
+
+Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment."""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+toolchainopts = {'pic': True, 'usempi': True}
+
+# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on
+# how to get access to the code
+sources = ['%(namelower)s.%(version)s.tgz']
+
+prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
+
+# path to libfftw3xf_intel.a is hardcoded in makefile.include
+prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && '
+
+# remove mkl flag to prevent mixing dynamic libs with the static libs in
+# LIBBLACS/SCALAPACK
+prebuildopts += 'sed -i "s|-mkl=sequential ||" makefile.include && '
+
+# OFLAG      = -O2 -xAVX
+prebuildopts += 'sed -i "s|OFLAG      = -O2|OFLAG      = -O2 -ip -xHost|" makefile.include && '
+
+# objects add MKLROOT
+prebuildopts += 'sed -i "s|OBJECTS    = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o|OBJECTS    = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o \$(MKLROOT)/lib/intel64_lin/libfftw3xf_intel.a|" makefile.include && '
+
+prebuildopts += 'sed -i "s|FFLAGS     = -assume byterecl -w|FFLAGS     = -FR -assume byterecl|" makefile.include && '
+prebuildopts += 'sed -i "s|BLAS       =|BLAS       = -mkl=sequential|" makefile.include && '
+
+# VASP uses LIBS as a list of folders
+prebuildopts += 'unset LIBS && '
+
+#prebuildopts += 'exit 1'
+
+# BLACS and SCALAPACK paths cause mkl wrapper error during the computation
+buildopts = 'std gam ncl ' #BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK" '
+
+parallel = 1
+
+files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
+
+sanity_check_paths = {
+    'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
+    'dirs': []
+}
+
+modluafooter = 'add_property("state","license")'
+
+moduleclass = 'phys'
--- a/y/Yambo/Yambo-5.0.3-intel-2020a.eb
+++ b/y/Yambo/Yambo-5.0.3-intel-2020a.eb
@ -0,0 +1,54 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'MakeCp'
+
+name = 'Yambo'
+version = '5.0.3'
+
+homepage = 'http://www.yambo-code.org'
+description = """Yambo is a FORTRAN/C code for Many-Body calculations in solid state and molecular physics.
+ Yambo relies on the Kohn-Sham wavefunctions generated by two DFT public codes: abinit, and PWscf."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'usempi': True}
+
+source_urls = ['https://github.com/yambo-code/yambo/archive']
+sources = ["%(version)s.tar.gz"]
+
+dependencies = [
+        ('netCDF-Fortran', '4.5.2'),
+        ('libxc', '2.2.3'),
+        ('IOTK', '1.2.2'),
+]
+
+#with_configure = True
+
+#configopts = 'CPPFLAGS="" FCFLAGS="-nofor_main" --with-blas-libs="$LIBBLAS" '
+#configopts += '--with-lapack-libs="$LIBLAPACK" --with-blacs-libs="$LIBBLACS" '
+#configopts += '--with-scalapack-libs="$LIBSCALAPACK" --with-fft-libs="$LIBFFT" '
+#configopts += '--with-netcdf-libs="-lnetcdff -lnetcdf" '
+#configopts += '--with-hdf5-path=$EBROOTHDF5 '
+#configopts += '--with-libxc-path=$EBROOTLIBXC '
+#configopts += '--enable-iotk '
+#onfigopts += '--with-iotk-path=$EBROOTIOTK '
+#configopts += '--enable-dp --enable-memory-profile --disable-open-mp '
+
+prebuildopts = './configure --build=x86_64-pc-linux-gnu  --host=x86_64-pc-linux-gnu CPPFLAGS="" FCFLAGS="-nofor_main" --with-blas-libs="$LIBBLAS" --with-lapack-libs="$LIBLAPACK" --with-blacs-libs="$LIBBLACS" --with-scalapack-libs="$LIBSCALAPACK" --with-fft-libs="$LIBFFT" --with-netcdf-libs="-lnetcdff -lnetcdf" --with-hdf5-path=$EBROOTHDF5 --with-libxc-path=$EBROOTLIBXC --enable-iotk --with-iotk-path=$EBROOTIOTK --enable-dp --enable-memory-profile --disable-open-mp && '
+
+buildopts = 'all'
+
+parallel = 1
+
+files_to_copy = [
+        (['bin/*'], 'bin'),
+        (['lib/*.a'], 'lib'),
+        (['include/*'], 'include'),
+]
+
+sanity_check_paths = {
+    'files': ['bin/' + x for x in ['a2y', 'p2y', 'yambo', 'ypp']],
+    'dirs': []
+}
+
+moduleclass = 'phys'