Merge branch 'it4i-karolina'

c/Critic2/Critic2-1.1stable-intel-2020b.eb

@@ -0,0 +1,27 @@
+# IT4Innovations
+# LK 2024
+
+easyblock = 'ConfigureMake'
+
+name = 'Critic2'
+version = '1.1stable'
+
+homepage = 'https://aoterodelaroza.github.io/critic2/'
+description = """Critic2 is a program for the analysis of quantum mechanical
+calculation results in molecules and periodic solids."""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+toolchainopts = {'extra_fflags': '-ffree-line-length-none'}
+
+source_urls = ['https://github.com/aoterodelaroza/critic2/archive/refs/tags/']
+sources = ['%(version)s.tar.gz']
+checksums = ['e889fe7ca60c59e0e03f1dc27ed14dea0dc97cb63d3066a10b0ebe3e7b347042']
+
+preconfigopts = 'autoreconf --force -i && '
+
+sanity_check_paths = {
+    'files': ["bin/critic2"],
+    'dirs': ["bin"],
+}
+
+moduleclass = 'chem'

h/HDF5/HDF5-1.10.6-intel-2020b-parallel.eb

@@ -15,6 +15,7 @@ toolchainopts = {'pic': True, 'usempi': True}
 source_urls = [
     'https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
 sources = [SOURCELOWER_TAR_GZ]
+checksums = ['5f9a3ee85db4ea1d3b1fa9159352aebc2af72732fc2f58c96a3f0768dba0e9aa']
 
 # AMD/intel cpu
 import os

l/libcint/libcint-5.5.0-gfbf-2023b.eb

@@ -0,0 +1,40 @@
+# IT4Innovations
+# LK 2024
+
+easyblock = 'CMakeMake'
+
+name = 'libcint'
+version = '5.5.0'
+
+homepage = 'https://github.com/sunqm/libcint'
+description = "libcint is an open source library for analytical Gaussian integrals."
+
+toolchain = {'name': 'gfbf', 'version': '2023b'}
+
+source_urls = ['https://github.com/sunqm/%(name)s/archive/']
+sources = ['v%(version)s.tar.gz']
+patches = ['%(name)s-4.4.0_remove_pyscftest.patch']
+checksums = [
+    {'v5.5.0.tar.gz': 'c822a9a454587d935287de0f64a2c2cf5338323a554a3f34bcfb4a2892daf477'},
+    {'libcint-4.4.0_remove_pyscftest.patch': '6449297a6aee30fef3d6a268aa892dea8dd5c3ca9669a50ae694ab9bcf17842d'},
+]
+
+builddependencies = [
+    ('CMake', '3.27.6'),
+    ('Python', '3.11.5'),
+    ('SciPy-bundle', '2023.11'),
+]
+
+configopts = "-DWITH_RANGE_COULOMB=on -DWITH_COULOMB_ERF=on -DWITH_F12=on -DENABLE_TEST=on"
+
+buildopts = 'VERBOSE=1'
+
+runtest = "test "
+separate_build_dir = False  # Must use the same directory for tests
+
+sanity_check_paths = {
+    'files': ['include/cint.h', 'lib/%(name)s.so'],
+    'dirs': [],
+}
+
+moduleclass = 'chem'

l/libxc/libxc-4.3.4-foss-2023b.eb

@@ -0,0 +1,56 @@
+# IT4Innovations
+# LK 2024
+
+easyblock = 'CMakeMake'
+
+name = 'libxc'
+version = '4.3.4'
+
+homepage = 'http://www.tddft.org/programs/octopus/wiki/index.php/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': 'foss', 'version': '2023b'}
+
+source_urls = ['http://www.tddft.org/programs/libxc/down.php?file=4.3.4/']
+sources = ['libxc-4.3.4.tar.gz']
+checksums = [
+   'a8ee37ddc5079339854bd313272856c9d41a27802472ee9ae44b58ee9a298337',
+   '60e479b0c56df11c6cfdff8bdf4964bc2c7b36d19740b6b2a468b4f3c55af9cc'
+]
+
+patches = [
+   #'libxc-%(version)s_rename-F03.patch', 
+   'libxc-%(version)s.patch'
+]
+
+builddependencies = [
+    ('CMake', '3.27.6'),
+    ('Perl', '5.38.0'),
+]
+
+separate_build_dir = True
+
+# rename *.F03 source file since Intel Fortran local_compiler doesn't like that extension
+# also requires patch file to rename file in CMakeLists.txt and src/Makefile.in
+preconfigopts = "mv ../libxc-%(version)s/src/libxc_master.F03 ../libxc-%(version)s/src/libxc_master_F03.F90 && "
+
+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
+
+runtest = 'test'
+
+sanity_check_paths = {
+    'files': ['bin/xc-info', 'bin/xc-threshold'] +
+             ['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'

l/libxc/libxc-4.3.4-intel-2020b.eb

@@ -14,13 +14,18 @@ toolchain = {'name': 'intel', 'version': '2020b'}
 
 source_urls = ['http://www.tddft.org/programs/libxc/down.php?file=4.3.4/']
 sources = ['libxc-4.3.4.tar.gz']
+checksums = [
+   'a8ee37ddc5079339854bd313272856c9d41a27802472ee9ae44b58ee9a298337',
+   '60e479b0c56df11c6cfdff8bdf4964bc2c7b36d19740b6b2a468b4f3c55af9cc'
+]
+
 patches = [
    #'libxc-%(version)s_rename-F03.patch', 
    'libxc-%(version)s.patch'
 ]
 
 builddependencies = [
-    ('CMake', '3.20.1', '', True),
+    ('CMake', '3.18.4'),
     ('Perl', '5.32.0'),
 ]
 

n/netCDF-Fortran/netCDF-Fortran-4.5.3-intel-2020b.eb

@@ -14,6 +14,7 @@ toolchainopts = {'pic': True, 'usempi': True}
 
 source_urls = ['https://github.com/Unidata/netcdf-fortran/archive/']
 sources = ['v%(version)s.tar.gz']
+checksums = ['c6da30c2fe7e4e614c1dff4124e857afbd45355c6798353eccfa60c0702b495a']
 
 builddependencies = [
     ('M4', '1.4.18'),

n/netCDF/netCDF-4.7.4-intel-2020b.eb

@@ -15,15 +15,16 @@ sources = ['v%(version)s.tar.gz']
 source_urls = [
     'https://github.com/Unidata/netcdf-c/archive/'
 ]
+checksums = ['99930ad7b3c4c1a8e8831fb061cb02b2170fc8e5ccaeda733bd99c3b9d31666b']
 
 dependencies = [
     ('HDF5', '1.10.6', '-parallel'),
-    ('cURL', '7.76.0', '', True),
+    ('cURL', '7.72.0'),
     ('Szip', '2.1.1'),
 ]
 
 builddependencies = [
-    ('CMake', '3.20.1', '', True),
+    ('CMake', '3.18.4'),
     ('Doxygen', '1.8.20'),
 ]
 

o/Octopus/Octopus-11.3-intel-2020b-mpi.eb

@@ -26,6 +26,7 @@ if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
 
 sources = [SOURCELOWER_TAR_GZ]
 source_urls = ['http://octopus-code.org/down.php?file=%(version)s/']
+checksums = ['0c98417071b5e38ba6cbdd409adf917837c387a010e321c0a7f94d9bd9478930']
 
 builddependencies = [
     ('Bison', '3.7.1'),

o/OpenMPI/OpenMPI-4.1.6-GCC-12.2.0-CUDA-12.4.0.eb

@@ -0,0 +1,98 @@
+# IT4Innovations
+# LK 2024
+
+name = 'OpenMPI'
+version = '4.1.6'
+versionsuffix = '-CUDA-12.4.0'
+
+homepage = 'https://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-3 implementation."""
+
+toolchain = {'name': 'GCC', 'version': '12.2.0'}
+
+source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
+sources = [SOURCELOWER_TAR_BZ2]
+patches = [
+    'OpenMPI-4.1.1_build-with-internal-cuda-header.patch',
+    'OpenMPI-4.1.1_opal-datatype-cuda-performance.patch',
+]
+checksums = [
+    {'openmpi-4.1.6.tar.bz2': 'f740994485516deb63b5311af122c265179f5328a0d857a567b85db00b11e415'},
+    {'OpenMPI-4.1.1_build-with-internal-cuda-header.patch':
+     '63eac52736bdf7644c480362440a7f1f0ae7c7cae47b7565f5635c41793f8c83'},
+    {'OpenMPI-4.1.1_opal-datatype-cuda-performance.patch':
+     'b767c7166cf0b32906132d58de5439c735193c9fd09ec3c5c11db8d5fa68750e'},
+]
+
+builddependencies = [
+    ('pkgconf', '1.9.3'),
+    ('Perl', '5.36.0'),
+    ('Autotools', '20220317'),
+]
+
+dependencies = [
+    ('zlib', '1.2.12'),
+    ('hwloc', '2.8.0'),
+    ('libevent', '2.1.12'),
+    ('UCX', '1.16.0',),
+    ('UCX-CUDA', '1.16.0', '-CUDA-%(cudaver)s'),
+    ('libfabric', '1.16.1'),
+    ('PMIx', '4.2.2'),
+    ('UCC', '1.3.0'),
+    ('UCC-CUDA', '1.3.0', '-CUDA-%(cudaver)s'),
+    ('CUDA', '12.4.0', '', True),
+]
+
+preconfigopts = './autogen.pl --force && '
+
+# IT4I-specific settings
+
+# CUDA related patches and custom configure option can be removed if CUDA support isn't wanted.
+configopts = '--with-cuda=internal '
+configopts += '--enable-shared --enable-mpi-thread-multiple --with-verbs '
+configopts += '--enable-mpirun-prefix-by-default '
+configopts += '--with-hwloc=$EBROOTHWLOC '  # hwloc support
+configopts += '--with-slurm ' # Enable slurm
+configopts += '--enable-mpi-cxx '  # Enable building the C++ MPI bindings
+configopts += '--with-ucx=$EBROOTUCX '
+configopts += '--with-cuda=$EBROOTCUDA '
+#configopts += '--with-pmix=/opt/it4i-libs/PMIx/4.2.6 '
+
+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',
+]
+
+local_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 local_libs] + [
+                    "include/%s.h" %
+                    x for x in [
+                        "mpi-ext", "mpif-config", "mpif", "mpi", "mpi_portable_platform"]], 'dirs': [], }
+
+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',
+                'SLURM_MPI_TYPE': 'pmix_v4',
+   }
+elif os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx5_0',
+                'OMPI_MCA_orte_base_help_aggregate': '0',
+                'SLURM_MPI_TYPE': 'pmix_v4',
+   }
+else:
+   modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx4_0',
+                'OMPI_MCA_oob_tcp_if_include': '10.0.0.0/8',
+                'SLURM_MPI_TYPE': 'pmix_v4',
+   }
+
+moduleclass = 'mpi'