merge master

c/CheMPS2/CheMPS2-1.8.9-intel-2020b.eb

@@ -0,0 +1,36 @@
+# IT4Innovations 
+# LK 2020
+
+easyblock = 'CMakeMake'
+
+name = 'CheMPS2'
+version = '1.8.9'
+
+homepage = 'https://github.com/SebWouters/CheMPS2'
+description = """CheMPS2 is a scientific library which contains a spin-adapted implementation of the
+density matrix renormalization group (DMRG) for ab initio quantum chemistry."""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+
+source_urls = ['https://github.com/SebWouters/CheMPS2/archive/']
+sources = ['v%(version)s.tar.gz']
+
+builddependencies = [
+    ('CMake', '3.18.4', '', True)
+]
+
+dependencies = [
+    ('HDF5', '1.10.6', '-parallel')
+]
+
+pretestopts = 'export OMP_NUM_THREADS=1 && '
+#runtest = 'test'
+
+separate_build_dir = True
+
+sanity_check_paths = {
+    'files': ['bin/chemps2', 'lib64/libchemps2.%s' % SHLIB_EXT, 'lib64/libchemps2.a'],
+    'dirs': ['include/chemps2']
+}
+
+moduleclass = 'chem'

f/FFTW/FFTW-3.3.8-iccifort-2020.4.304.eb

@@ -0,0 +1,28 @@
+# IT4Innovations 2020
+
+name = 'FFTW'
+version = '3.3.8'
+
+homepage = 'http://www.fftw.org'
+description = """FFTW is a C subroutine library for local_computing the discrete Fourier transform (DFT)
+ in one or more dimensions, of arbitrary input size, and of both real and local_complex data."""
+
+toolchain = {'name': 'iccifort', 'version': '2020.4.304'}
+toolchainopts = {'pic': True}
+
+source_urls = [homepage]
+sources = [SOURCELOWER_TAR_GZ]
+patches = [
+    'FFTW-3.3.8_fix-icc-no-gcc.patch',
+    ]
+# no quad precision, requires GCC v4.6 or higher
+# see also
+# http://www.fftw.org/doc/Extended-and-quadruple-precision-in-Fortran.html
+with_quad_prec = False
+
+# local_compilation fails when configuring with --enable-avx-128-fma, Intel local_compilers do not support FMA4 instructions
+use_fma4 = False
+
+runtest = 'check'
+
+moduleclass = 'numlib'

g/GSL/GSL-2.6-iccifort-2020.4.304.eb

@@ -0,0 +1,27 @@
+# build for Octopus
+# https://support.it4i.cz/Ticket/Display.html?id=31347
+easyblock = 'ConfigureMake'
+
+name = 'GSL'
+version = '2.6'
+
+homepage = 'https://www.gnu.org/software/gsl/'
+description = """The GNU Scientific Library (GSL) is a numerical library for C and C++ programmers.
+ The library provides a wide range of mathematical routines such as random number generators, special functions
+ and least-squares fitting."""
+
+toolchain = {'name': 'iccifort', 'version': '2020.4.304'}
+toolchainopts = {'unroll': True, 'pic': True}
+
+source_urls = [GNU_SOURCE]
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['b782339fc7a38fe17689cb39966c4d821236c28018b6593ddb6fd59ee40786a8']
+
+sanity_check_paths = {
+    'files': ['bin/%s' % x for x in ['gsl-config', 'gsl-histogram', 'gsl-randist']] +
+             ['include/gsl/gsl_types.h'] +
+             ['lib/lib%s.%s' % (x, SHLIB_EXT) for x in ['gsl', 'gslcblas']],
+    'dirs': [],
+}
+
+moduleclass = 'numlib'

g/GlobalArrays/GlobalArrays-5.8-intel-2020b.eb

@@ -0,0 +1,32 @@
+# IT4Innovations
+# LK 2021
+
+easyblock = 'ConfigureMake'
+
+name = 'GlobalArrays'
+version = '5.8'
+
+homepage = 'https://hpc.pnl.gov/globalarrays'
+description = "Global Arrays (GA) is a Partitioned Global Address Space (PGAS) programming model"
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+toolchainopts = {'usempi': True}
+
+source_urls = ['https://github.com/GlobalArrays/ga/releases/download/']
+sources = ['v%(version)s/ga-%(version)s.tar.gz']
+checksums = ['64df7d1ea4053d24d84ca361e67a6f51c7b17ed7d626cb18a9fbc759f4a078ac']
+
+configopts = ' --with-mpi --enable-i8'
+configopts += ' --with-blas8="-L$EBROOTIMKL/mkl/lib/intel64 -lmkl_sequential -lmkl_intel_ilp64"'
+configopts += ' --with-scalapack8="-L$EBROOTIMKL/mkl/lib/intel64 -lmkl_sequential -lmkl_scalapack_ilp64"'
+
+# select armci network as (Comex) MPI-1 two-sided
+configopts += ' --with-mpi-ts'
+
+sanity_check_paths = {
+    'files': ['bin/adjust.x', 'bin/collisions.x', 'bin/ga-config', 'lib/libarmci.a',
+              'lib/libcomex.a', 'lib/libga.a'],
+    'dirs': ['include'],
+}
+
+moduleclass = 'lib'

h/hipify-clang/hipify-clang-4.2.0-gcccuda-2020b.eb

@@ -0,0 +1,58 @@
+# IT$innovations 
+# LK 2021
+
+easyblock = 'CMakeMake'
+
+name = 'hipify-clang'
+version = '4.2.0'
+
+homepage = 'https://github.com/ROCm-Developer-Tools/HIPIFY'
+description = """Hipify-clang is a clang-based tool for translating CUDA
+  sources into HIP sources. It translates CUDA source into an abstract syntax
+  tree, which is traversed by transformation matchers. After applying all the
+  matchers, the output HIP source is produced."""
+
+toolchain = {'name': 'gcccuda', 'version': '2020b'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+  toolchainopts = {'optarch': 'march=core-avx2', 'opt': '03'}
+
+
+source_urls = ['https://github.com/ROCm-Developer-Tools/HIPIFY/archive/refs/tags/']
+sources = ['rocm-%(version)s.tar.gz']
+checksums = ['afdc82ae00e14e8e742be6cd47d8fb120d18fc52fe96cba8d8ac4c56176a432e']
+
+builddependencies = [
+    ('CMake', '3.18.4'),
+    ('zlib', '1.2.11'),
+]
+
+dependencies = [
+    ('Clang', '11.0.1'),
+    ('cuDNN', '8.2.1.32', '-CUDA-11.3.1', True),
+ #   ('Python', '3.8.6'),
+]
+
+# NOTE: The following configuration options are needed if building with tests
+# (as activated by 'runtest' below), for these to work the above commented
+# dependencies need to be uncommented. Currently testing is disabled due to a
+# lack of 'llvm-lit'.
+#configopts = '-DHIPIFY_CLANG_TESTS=1'
+#configopts += ' -DCUDA_TOOLKIT_ROOT_DIR=$EBROOTCUDA'
+#configopts += ' -DCUDA_DNN_ROOT_DIR=$EBROOTCUDNN'
+#configopts += ' -DPYTHON_EXECUTABLE=$EBROOTPYTHON/bin/python'
+
+# runtest = 'test-hipify'
+
+# For some reason the executable is not placed in 'bin'
+postinstallcmds = [
+    'mv %(installdir)s/%(namelower)s %(installdir)s/bin/.'
+]
+
+sanity_check_commands = [('hipify-clang', '--version')]
+sanity_check_paths = {
+    'files': ['bin/%(namelower)s'],
+    'dirs': ['include'],
+}
+
+moduleclass = 'devel'

n/NWChem/NWChem-7.0.2-intel-2020a-Python-3.8.2-karolina.eb

@@ -0,0 +1,63 @@
+# IT4Innovations 2021
+# JK
+# rucni kompilace - viz https://github.com/nwchemgit/nwchem/blob/master/INSTALL
+# src/:
+# sed -i "s|-xHost|-core-avx2|g" config/makefile-legacy.h
+# sed -i "s|-xHost|-core-avx2|g" config/makefile.h
+# make nwchem_config NWCHEM_MODULES="all python"
+# make USE_INTERNALBLAS=y USE_MPI=y
+# 
+# zkopirovat data:
+# cp bin/nwchem -> bin slozka
+# cp -r src/basis/libraries -> data slozka
+# cp -r src/data/* -> data slozka
+# cp -r src/nwpw/libraryps -> data slozka
+# eb NWChem-7.0.2-intel-2020a-Python-3.8.2-karolina.eb --module-only
+
+name = 'NWChem'
+version = '7.0.2'
+versionsuffix = '-Python-%(pyver)s-karolina'
+
+homepage = 'http://www.nwchem-sw.org'
+description = """NWChem aims to provide its users with computational chemistry tools that are scalable both in
+ their ability to treat large scientific computational chemistry problems efficiently, and in their use of available
+ parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.
+ NWChem software can handle: biomolecules, nanostructures, and solid-state; from quantum to classical, and all
+ combinations; Gaussian basis functions or plane-waves; scaling from one to thousands of processors; properties
+ and relativity."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'i8': True, 'optarch':'march=core-avx2'}
+
+source_urls = ['https://github.com/nwchemgit/nwchem/releases/download/v%(version)s-release/']
+sources = ['v%(version)s-release.tar.gz']
+patches = [
+    'NWChem_fix-date.patch',
+#    'NWChem-7.0.0_external-ga-peigs-flag.patch',
+]
+
+dependencies = [
+#    ('GlobalArrays', '5.7.2'),
+    ('Python', '3.8.2', '-GCCcore-9.3.0', True),
+    ('OpenMPI', '4.1.1', '-GCC-10.3.0', True)
+]
+
+preconfigopts = ' export NWCHEM_TOP=%(builddir)s/nwchem-%(version)s-release && '
+preconfigopts += ' touch $NWCHEM_TOP/src/config/nwchem_config.h && '
+preconfigopts += ' sed -i "s|-xHost|-core-avx2|g" $NWCHEM_TOP/src/config/makefile-legacy.h && '
+preconfigopts += 'sed -i "s|-xHost|-core-avx2|g" $NWCHEM_TOP/src/config/makefile.h && '
+preconfigopts += ' make -C "/home/opr0019/.local/easybuild/build/NWChem/7.0.2/intel-2020a-Python-3.8.2/nwchem-7.0.2-release/src" nwchem_config NWCHEM_MODULES="all python" && '
+
+configopts = ' USE_INTERNALBLAS=yes USE_MPI=yes '
+buildopts = ' USE_INTERNALBLAS=yes USE_MPI=yes '
+
+modules = 'all python'
+
+moduleclass = 'chem'
+
+# rucni kompilace
+# src/:
+# sed -i "s|-xHost|-core-avx2|g" config/makefile-legacy.h
+# sed -i "s|-xHost|-core-avx2|g" config/makefile.h
+# make nwchem_config NWCHEM_MODULES="all python"
+# make USE_INTERNALBLAS=y USE_MPI=y

n/NWChem/NWChem-7.0.2-intel-2020a-Python-3.8.2.eb

@@ -14,7 +14,7 @@ description = """NWChem aims to provide its users with computational chemistry t
  and relativity."""
 
 toolchain = {'name': 'intel', 'version': '2020a'}
-toolchainopts = {'i8': True}
+toolchainopts = {'i8': True, 'optarch':'march=core-avx2'}
 
 source_urls = ['https://github.com/nwchemgit/nwchem/releases/download/v%(version)s-release/']
 sources = ['v%(version)s-release.tar.gz']

o/OpenMolcas/OpenMolcas-21.06-intel-2020b-Python-3.8.6.eb

@@ -0,0 +1,61 @@
+# IT4Innovations
+# LK 2021
+
+easyblock = 'CMakeMake'
+name = 'OpenMolcas'
+version = '21.06'
+versionsuffix = '-Python-3.8.6'
+
+homepage = "https://gitlab.com/Molcas/OpenMolcas"
+description = "OpenMolcas is a quantum chemistry software package"
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+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/Molcas/OpenMolcas/-/archive/v%(version)s/']
+sources = ["OpenMolcas-v%(version)s.tar.gz"]
+
+patches = ['OpenMolcas-21.06_mcpdft_deps.patch']
+checksums = [
+    '54cf989c1e0fcb7e8927f0c64fe356b300bf3537e4868356eea47105a8a06e3a',  # OpenMolcas-v21.06.tar.gz
+    '708763e060aa0174bbe9c0cc336b509fbf492066465908dd919452836a7a793a',  # OpenMolcas-21.06_mcpdft_deps.patch
+]
+
+dependencies = [
+    ('GlobalArrays', '5.8'),
+    ('HDF5', '1.10.6', '-parallel'),
+    ('Python', '3.8.6', ''),
+    ('CheMPS2', '1.8.9'),
+]
+
+builddependencies = [('CMake', '3.18.4', '', True)]
+
+separate_build_dir = True
+
+preconfigopts = 'GAROOT=$EBROOTGLOBALARRAYS'
+configopts = '-DLINALG=MKL -DMKLROOT=$EBROOTIMKL/mkl -DMPI=ON -DGA=ON -DBUILD_SHARED_LIBS=ON -DTOOLS=ON -DFDE=ON '
+configopts += '-DCHEMPS2=ON -DCHEMPS2_DIR=$EBROOTCHEMPS2/bin'
+
+modextravars = {
+    'MOLCAS': '%(installdir)s',
+    'MOLCAS_DRIVER': '%(installdir)s/sbin/pymolcas',
+    'MOLCAS_SOURCE': '%(installdir)s',
+}
+
+sanity_check_paths = {
+    'files': ['lib/libmolcas.so', 'bin/alaska.exe', 'bin/casvb.exe', 'bin/cht3.exe', 'bin/espf.exe', 'bin/gateway.exe',
+              'bin/gugaci.exe', 'bin/last_energy.exe', 'bin/mbpt2.exe', 'bin/mcpdft.exe', 'bin/mrci.exe',
+              'bin/qmstat.exe', 'bin/rassi.exe', 'bin/seward.exe', 'bin/vibrot.exe', 'bin/averd.exe', 'bin/ccsdt.exe',
+              'bin/cpf.exe', 'bin/expbas.exe', 'bin/genano.exe', 'bin/gugadrt.exe', 'bin/localisation.exe',
+              'bin/mckinley.exe', 'bin/motra.exe', 'bin/numerical_gradient.exe', 'bin/quater.exe', 'bin/rpa.exe',
+              'bin/slapaf.exe', 'bin/caspt2.exe', 'bin/chcc.exe', 'bin/dynamix.exe', 'bin/ffpt.exe', 'bin/guessorb.exe',
+              'bin/guga.exe', 'bin/loprop.exe', 'bin/mclr.exe', 'bin/mpprop.exe', 'bin/parnell.exe', 'bin/rasscf.exe',
+              'bin/scf.exe', 'bin/surfacehop.exe', 'sbin/help_basis'],
+    'dirs': ['data/', 'basis_library/'],
+}
+
+moduleclass = 'chem'

p/pymatgen/pymatgen-2022.0.12-foss-2020b.eb

@@ -1,4 +1,8 @@
+<<<<<<< HEAD
 # taken from develop and updated from 2022.0.4 to 2022.0.12
+=======
+# taken from develop and updated to 2022.0.12 from 2022.0.4
+>>>>>>> 828ac88762b4c4479e53485570fcede5d2b35c47
 # JK
 
 easyblock = 'PythonBundle'

v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-VASPsol-karolina.eb

@@ -0,0 +1,69 @@
+# IT4Innovations 2020
+# LK
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '5.4.4'
+versionsuffix = '-mkl=sequential-VASPsol'
+
+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': '2020a'}
+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-VASPsol.tar.gz']
+
+dependencies = [
+    ('zlib', '1.2.11', '', True),
+]
+
+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      = -O3 -ip -march=core-avx2|" 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 && '
+
+## libbeef
+prebuildopts += 'sed -i "s|LLIBS      =|LLIBS      = $(SCALAPACK) $(LAPACK) $(BLAS) |" makefile.include && '
+
+# VASP uses LIBS as a list of folders
+prebuildopts += 'unset LIBS && '
+
+#prebuildopts += 'exit 1'
+
+buildopts = 'all BLACS="$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'