modified: a/AOCL/AOCL-3.0-6-GCCcore-10.2.0.eb

new file:   e/ELSI/ELSI-2.5.0-intel-2020b.eb
	new file:   f/FFTW/FFTW-3.3.8-gompi-2020a-amd.eb
	new file:   l/libGridXC/libGridXC-0.8.5-iimpi-2020b.eb
	new file:   l/libPSML/libPSML-1.1.8-iccifort-2020.4.304.eb
	new file:   l/libxc/libxc-4.3.4-intel-2020b.eb
	new file:   p/PETSc/PETSc-3.12.4-intel-2020b.eb
	new file:   s/SLEPc/SLEPc-3.13.3-intel-2020a-Python-3.8.6.eb
	new file:   s/Siesta/Siesta-4.1-Max-1.2.0-intel-2020b.eb
	new file:   s/Siesta/Siesta-4.1-b5-intel-2020b-test.eb
	new file:   t/TotalView/TotalView-2021.2.14.eb
	new file:   x/xmlf90/xmlf90-1.5.4-iccifort-2020.4.304.eb

a/AOCL/AOCL-3.0-6-GCCcore-10.2.0.eb

@@ -20,6 +20,7 @@ dependencies = [
     ('ncurses', '6.2'),
     ('zlib', '1.2.11'),
     ('libxml2', '2.9.10'),
+    ('AOCC', '3.1.0'),
 ]
 
 moduleclass = 'numlib'

e/ELSI/ELSI-2.5.0-intel-2020b.eb

@@ -0,0 +1,37 @@
+# IT4Innovations
+# LK 2021
+
+name = 'ELSI'
+version = '2.5.0'
+
+homepage = 'https://wordpress.elsi-interchange.org/'
+description = """ELSI provides and enhances scalable, open-source software library solutions for
+ electronic structure calculations in  materials science, condensed matter physics, chemistry, and many other fields.
+ ELSI focuses on methods that solve or circumvent eigenvalue problems in electronic structure theory.
+ The ELSI infrastructure should also be useful for other challenging eigenvalue problems.
+"""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+toolchainopts = {'usempi': True, 'pic': True}
+
+source_urls = ['http://wordpress.elsi-interchange.org/wp-content/uploads/2020/02/']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['f4d77c4291341c9708ab8070dc4ec683577b3556e7d9f214370d626dc6a4753f']
+
+builddependencies = [
+    ('flex', '2.6.4'),
+    ('Bison', '3.7.1'),
+    ('CMake', '3.20.1', '', True),
+]
+
+dependencies = [
+    ('ELPA', '2019.11.001'),
+#    ('SLEPc', '3.13.3'),
+]
+
+# SLEPc and internal PEXSI can't coexist due to conflicting dependencies
+build_internal_pexsi = False
+
+runtest = True
+
+moduleclass = 'math'

f/FFTW/FFTW-3.3.8-gompi-2020a-amd.eb

@@ -0,0 +1,28 @@
+# IT4Innovations
+# LK 2021
+
+name = 'FFTW'
+version = '3.3.8'
+local_amd_fftw_ver = '2.2'
+versionsuffix = '-amd'
+
+homepage = 'https://developer.amd.com/amd-aocl/fftw/'
+description = """FFTW is a C subroutine library for computing the discrete Fourier transform (DFT)
+in one or more dimensions, of arbitrary input size, and of both real and complex data.
+AMD FFTW includes selective kernels and routines optimized for the AMD EPYC™ processor family."""
+
+toolchain = {'name': 'gompi', 'version': '2020a'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://github.com/amd/amd-fftw/archive/']
+sources = [{
+    'download_filename': '%s.tar.gz' % local_amd_fftw_ver,
+    'filename': 'amd-fftw-%s.tar.gz' % local_amd_fftw_ver,
+}]
+checksums = ['de9d777236fb290c335860b458131678f75aa0799c641490c644c843f0e246f8']
+
+configopts = '--enable-amd-opt'
+
+#runtest = 'check'
+
+moduleclass = 'numlib'

l/libGridXC/libGridXC-0.8.5-iimpi-2020b.eb

@@ -0,0 +1,39 @@
+# IT4Innovations
+# LK 2021
+
+easyblock = 'ConfigureMake'
+
+name = 'libGridXC'
+version = '0.8.5'
+
+homepage = 'https://launchpad.net/libgridxc'
+description = """A library to compute the exchange and correlation energy and potential in spherical (i.e. an atom)
+ or periodic systems. It is based on SiestaXC."""
+
+toolchain = {'name': 'iimpi', 'version': '2020b'}
+
+source_urls = ['https://launchpad.net/libgridxc/trunk/0.8/+download/']
+sources = [SOURCELOWER_TGZ]
+checksums = ['66192e2d3379677d6687510915d7b24ffefeec96899b0bbf2adeec63a1d83c26']
+
+dependencies = [('libxc', '4.3.4')]
+
+skipsteps = ['configure', 'install']
+
+prebuildopts = "mkdir build && cd build && sh ../src/config.sh && "
+prebuildopts += "cp ../extra/fortran.mk . && "
+prebuildopts += "sed -i 's/=gfortran/=${F90}/' fortran.mk && "
+prebuildopts += "sed -i 's/=mpif90/=${MPIF90}/' fortran.mk && "
+prebuildopts += "export LIBXC_ROOT=$EBROOTLIBXC && "
+prebuildopts += "make clean && "
+
+buildopts = "WITH_LIBXC=1 WITH_MPI=1 PREFIX=%(installdir)s"
+
+parallel = 1
+
+sanity_check_paths = {
+    'files': ['gridxc.mk', 'libxc.mk', 'lib/libGridXC.a'],
+    'dirs': [],
+}
+
+moduleclass = 'chem'

l/libPSML/libPSML-1.1.8-iccifort-2020.4.304.eb

@@ -0,0 +1,28 @@
+# IT4Innovations
+# LK 2021
+
+easyblock = 'ConfigureMake'
+
+name = 'libPSML'
+version = '1.1.8'
+
+homepage = 'https://launchpad.net/libpsml'
+description = """A library to handle PSML, the pseudopotential markup language."""
+
+# can't move down to GCCcore and combine with Intel, gfortran modules are incompatible with ifort
+toolchain = {'name': 'iccifort', 'version': '2020.4.304'}
+
+source_urls = ['https://launchpad.net/libpsml/trunk/1.1/+download/']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['657aca8ccc8e8ee209cbfdde10c5f423a140a3127e429ac9815a330cbcc95548']
+
+builddependencies = [('binutils', '2.35')]
+
+dependencies = [('xmlf90', '1.5.4')]
+
+sanity_check_paths = {
+    'files': ['include/m_psml.mod', 'lib/libpsml.a'],
+    'dirs': ['share/org.siesta-project'],
+}
+
+moduleclass = 'data'

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

@@ -0,0 +1,51 @@
+# IT4Innovations
+# LK 2021
+
+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': 'intel', 'version': '2020b'}
+
+source_urls = ['http://www.tddft.org/programs/libxc/down.php?file=4.3.4/']
+sources = ['libxc-4.3.4.tar.gz']
+patches = [
+   #'libxc-%(version)s_rename-F03.patch', 
+   'libxc-%(version)s.patch'
+]
+
+builddependencies = [
+    ('CMake', '3.20.1', '', True),
+    ('Perl', '5.32.0'),
+]
+
+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'

p/PETSc/PETSc-3.12.4-intel-2020b.eb

@@ -0,0 +1,47 @@
+# IT4Innovations
+# LK 2021
+
+name = 'PETSc'
+version = '3.12.4'
+
+homepage = 'https://www.mcs.anl.gov/petsc'
+description = """PETSc, pronounced PET-see (the S is silent), is a suite of data structures and routines for the
+ scalable (parallel) solution of scientific applications modeled by partial differential equations."""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+toolchainopts = {'usempi': True, 'pic': True}
+
+# https:// does not work here
+source_urls = [
+    'http://ftp.mcs.anl.gov/pub/petsc/release-snapshots/',
+    'ftp://ftp.mcs.anl.gov/pub/petsc/release-snapshots/',
+]
+sources = [SOURCELOWER_TAR_GZ]
+patches = [
+    'PETSc_ranlib-fix.patch',
+]
+checksums = [
+    '56a941130da93bbacb3cfa74dcacea1e3cd8e36a0341f9ced09977b1457084c3',  # petsc-3.12.4.tar.gz
+    '64cf9d5008d5e92117e65bdec5316d991b6a6b8c8ecf7ea46eb790a498266297',  # PETSc_ranlib-fix.patch
+]
+
+builddependencies = [('CMake', '3.20.1', '', True)]
+
+dependencies = [
+    ('Boost', '1.72.0'),
+    ('METIS', '5.1.0'),
+    ('SCOTCH', '6.0.9'),
+    ('MUMPS', '5.2.1', '-metis'),
+    ('SuiteSparse', '5.6.0', '-METIS-5.1.0'),
+    ('Hypre', '2.18.2'),
+]
+
+configopts = '--LIBS="$LIBS -lrt" '
+
+shared_libs = 1
+
+# only required when building PETSc in a SLURM job environment
+# configopts += '--with-batch=1 --known-mpi-shared-libraries=1 --known-64-bit-blas-indices=0 '
+# prebuildopts = "srun ./conftest-arch-linux2-c-opt && ./reconfigure-arch-linux2-c-opt.py && "
+
+moduleclass = 'numlib'

s/SLEPc/SLEPc-3.13.3-intel-2020a-Python-3.8.6.eb

@@ -0,0 +1,28 @@
+# IT4Innovations
+# LK 2021
+
+name = 'SLEPc'
+version = '3.13.3'
+versionsuffix = '-Python-%(pyver)s'
+
+homepage = 'https://slepc.upv.es/'
+description = """SLEPc (Scalable Library for Eigenvalue Problem Computations) is a software library for the solution
+ of large scale sparse eigenvalue problems on parallel computers. It is an extension of PETSc and can be used for
+ either standard or generalized eigenproblems, with real or complex arithmetic. It can also be used for computing a
+ partial SVD of a large, sparse, rectangular matrix, and to solve quadratic eigenvalue problems."""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+toolchainopts = {'usempi': True, 'openmp': True}
+
+source_urls = ['https://slepc.upv.es/download/distrib']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['a586ce572a928ed87f04961850992a9b8e741677397cbaa3fb028323eddf4598']
+
+dependencies = [
+    ('Python', '3.8.6'),
+    ('PETSc', '3.12.4', versionsuffix),
+]
+
+petsc_arch = 'installed-arch-linux-c-opt'
+
+moduleclass = 'numlib'

s/Siesta/Siesta-4.1-Max-1.2.0-intel-2020b.eb

@@ -0,0 +1,34 @@
+# IT4Innovations 
+#LK 2021
+
+name = 'Siesta'
+_release = 'MaX-1.2.0'
+version = '4.1-%s' % _release
+
+homepage = 'http://departments.icmab.es/leem/siesta'
+description = """SIESTA is both a method and its computer program implementation, to perform efficient electronic
+ structure calculations and ab initio molecular dynamics simulations of molecules and solids."""
+
+# AMD/intel cpu
+toolchain = {'name': 'intel', 'version': '2020b'}
+#toolchainopts = {'usempi': True}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+  toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2', 'opt': '03'}
+else:
+  toolchainopts = {'usempi': True}
+
+source_urls = ['https://gitlab.com/siesta-project/siesta/-/archive/MaX-1.2.0/']
+sources = [SOURCELOWER_TAR_GZ]
+
+dependencies = [
+    ('ELSI', '2.5.0'),
+    ('libGridXC', '0.8.5'),
+    ('libPSML', '1.1.8'),
+    ('netCDF-Fortran', '4.5.3'),
+    ('xmlf90', '1.5.4'),
+]
+
+parallel=24
+
+moduleclass = 'phys'

s/Siesta/Siesta-4.1-b5-intel-2020b-test.eb

@@ -0,0 +1,36 @@
+# IT4Innovations 
+#LK 2021
+
+name = 'Siesta'
+version = '4.1-b5'
+versionsuffix = '-test'
+
+homepage = 'http://departments.icmab.es/leem/siesta'
+description = """SIESTA is both a method and its computer program implementation, to perform efficient electronic
+ structure calculations and ab initio molecular dynamics simulations of molecules and solids."""
+
+# AMD/intel cpu
+toolchain = {'name': 'intel', 'version': '2020b'}
+#toolchainopts = {'usempi': True}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+  toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2', 'opt': '03'}
+else:
+  toolchainopts = {'usempi': True}
+
+source_urls = ['https://gitlab.com/siesta-project/siesta/-/archive/v4.1.5/']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['4a93b31e58ba036f33333ef88ff4df31']
+
+dependencies = [('netCDF-Fortran', '4.5.3')]
+
+#runtest = 'check'
+
+#preconfigopts = 'export CXXFLAGS="-O3 -fPIC -march=core-avx2" && '
+#preconfigopts += 'export CFLAGS="-O3 -fPIC -march=core-avx2" && '
+#preconfigopts += 'export OPTFLAGS="-O3 -march=core-avx2 -ip" && '
+#preconfigopts += 'export FCFLAGS="-O3 -fPIC -march=core-avx2" && '
+
+parallel=24
+
+moduleclass = 'phys'

t/TotalView/TotalView-2021.2.14.eb

@@ -0,0 +1,26 @@
+# IT4Innovations
+# LK 2021
+
+name = 'TotalView'
+version = '2021.2.14'
+
+homepage = 'http://www.roguewave.com/products/totalview.aspx'
+description = """TotalView is a GUI-based source code defect analysis tool that gives you unprecedented
+ control over processes and thread execution and visibility into program state and variables. It allows
+ you to debug one or many processes and/or threads in a single window with local_complete control over program
+ execution. This allows you to set breakpoints, stepping line by line through the code on a single thread,
+ or with coordinated groups of processes or threads, and run or halt arbitrary sets of processes or threads.
+ You can reproduce and troubleshoot difficult problems that can occur in concurrent programs that take
+ advantage of threads, OpenMP, MPI, GPUs or coprocessors."""
+
+toolchain = SYSTEM
+
+sources = [
+    '%(namelower)s_%(version)s_linux_x86-64.tar',
+#    '%(namelower)s_%(version)s-doc.tar',
+]
+
+# licensepath
+license_file = '/apps/licenses/totalview/license.lic'
+
+moduleclass = 'debugger'

x/xmlf90/xmlf90-1.5.4-iccifort-2020.4.304.eb

@@ -0,0 +1,26 @@
+# IT4Innovations 
+# LK 2021
+
+easyblock = 'ConfigureMake'
+
+name = 'xmlf90'
+version = '1.5.4'
+
+homepage = 'https://launchpad.net/xmlf90'
+description = """xmlf90 is a basic XML parsing library written in Fortran."""
+
+# can't move down to GCCcore and combine with Intel, gfortran modules are incompatible with ifort
+toolchain = {'name': 'iccifort', 'version': '2020.4.304'}
+
+source_urls = ['https://launchpad.net/xmlf90/trunk/%(version_major_minor)s/+download/']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['a0b1324ff224d5b5ad1127a6ad4f90979f6b127f1a517f98253eea377237bbe4']
+
+builddependencies = [('binutils', '2.35')]
+
+sanity_check_paths = {
+    'files': ['include/xmlf90_%s.mod' % x for x in ['cml', 'dom', 'sax', 'wxml', 'xpath']] + ['lib/libxmlf90.a'],
+    'dirs': ['share/org.siesta-project'],
+}
+
+moduleclass = 'data'