added GlobalArrays (communication layer of NWChem)

Golden_Repo/g/GlobalArrays/GlobalArrays-5.8.2-intel-para-2022a.eb

+easyblock = 'ConfigureMake'
+
+name = 'GlobalArrays'
+version = '5.8.2'
+
+homepage = 'https://hpc.pnl.gov/globalarrays'
+description = """
+              Global Arrays is a portable Non-Uniform Memory Access (NUMA) shared-memory programming environment for distributed and shared memory computers. 
+              It augments the message-passing model by providing a shared-memory like access to distributed dense arrays. This is also known as the 
+              Partitioned Global Address Space (PGAS) model.
+              ComEx is a successor to ARMCI and provides an ARMCI-compatible interface. New parallel runtime development takes place within ComEx 
+              including the MPI-only runtimes.
+              DRA (Disk Resident Arrays) is a parallel I/O library that maintains dense two-dimensional arrays on disk.
+              SF (Shared Files) is a parallel I/O library that allows noncollective I/O to a parallel file.
+              EAF (Exclusive Access Files) is parallel I/O library that supports I/O to private files.
+              TCGMSG is a simple, efficient, but obsolete message-passing library.
+              TCGMSG-MPI is a TCGMSG interface implementation on top of MPI and ARMCI.
+              MA is a dynamic memory allocator/manager for Fortran and C programs.
+              GA++ is a C++ binding for global arrays.
+             """
+
+
+toolchain = {'name': 'intel-para', 'version': '2022a'}
+toolchainopts = {'optarch': True, 'pic': True, 'usempi': True, 'opt': False}
+
+source_urls = [ 'https://github.com/GlobalArrays/ga/releases/download/v%(version)s' ]
+sources = ['ga.%(version)s.tgz']
+
+checksums = [
+             '679570cb037f3f0ad14282c31ee795a9684a294c14ec9cf13ebcdc130c4474a5'
+            ]
+
+#preconfigopts = './autogen.sh && mkdir build && pushd build'
+preconfigopts = ' mkdir build && pushd build && '
+configure_cmd = '../configure '
+configure_cmd += ' --enable-i8 --enable-shared --with-openib --with-mpi '
+configure_cmd += ' --with-blas8="-lmkl_intel_ilp64 -lmkl_sequential -lmkl_core" '
+configure_cmd += ' --with-lapack8="-lmkl_intel_ilp64 -lmkl_sequential -lmkl_core" '
+configure_cmd += ' --with-scalapack8="-lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64"'
+configure_cmd += ' LIBS="-libumad -libverbs -lpthread"'
+configure_cmd += ' MPIF77=mpif90 MPIF90=mpif90  MPICC=mpicc MPICXX=mpicxx'
+
+local_test = '%%(installdir)s/%s' % 'test'
+
+prebuildopts = 'pushd build &&'
+
+preinstallopts = 'pushd build && mkdir %s &&' % local_test
+preinstallopts += 'pushd global/testing && cp *.x %s/ && ' % local_test
+preinstallopts += 'popd && '
+
+
+pretestopts = 'pushd build && '
+runtest = 'checkprogs'
+
+maxparallel = 1
+
+sanity_check_paths = {
+    'files': ['bin/ga-config', 'lib/libarmci.so', 'lib/libga.so'],
+    'dirs': ['lib', 'include', 'bin']
+}
+
+moduleclass = 'numlib'
+

acls.yml

@@ -1281,6 +1281,9 @@ software:
   - name: 'CPMD'
     owner: 'mueller1'
     mpi: True
+  - name: 'GlobalArrays'
+    owner: 'mueller1'
+    mpi: True
   - name: 'Nsight-Compute'
     owner: 'herten1'
     base: True