Merge branch 'it4i-karolina'

v/VASP/VASP-6.3.1-intel-2021b-mkl=sequential-HDF5-Wannier.eb

@@ -0,0 +1,86 @@
+# IT4Innovations 2021
+# LK JK
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '6.3.1'
+versionsuffix = '-mkl=sequential-HDF5-1.12.1-Wannier90-3.1.0'
+
+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.
+
+This is a customized compilation which includes HDF5 library and an interface to Wannier90.
+
+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': '2021b'}
+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']
+checksums = ['113db53c4346287c89982f52887a65d12d246e38de7ccd024e44499c4774dc66']
+
+dependencies = [
+    ('HDF5', '1.12.1', '-parallel'),
+    ('Wannier90', '3.1.0', '-serial'),
+]
+
+prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
+
+# AMD/intel cpu
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" 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=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 && '
+
+# HDF5-support
+prebuildopts += 'sed -i "s|#CPP_OPTIONS+= -DVASP_HDF5|CPP_OPTIONS += -DVASP_HDF5|" makefile.include && '
+prebuildopts += 'sed -i "s|#HDF5_ROOT  ?= /path/to/your/hdf5/installation|HDF5_ROOT   ?= ${EBROOTHDF5}|" makefile.include && '
+prebuildopts += 'sed -i "s|#LLIBS      += -L\$(HDF5_ROOT)/lib -lhdf5_fortran|LLIBS       += -L\$(HDF5_ROOT)/lib -lhdf5_fortran|" makefile.include && '
+prebuildopts += 'sed -i "s|#INCS       += -I\$(HDF5_ROOT)/include|INCS        += -I\$(HDF5_ROOT)/include|" makefile.include && '
+
+# Wannier90 interface
+prebuildopts += 'sed -i "s|#CPP_OPTIONS    += -DVASP2WANNIER90|CPP_OPTIONS     += -DVASP2WANNIER90|" makefile.include && '
+prebuildopts += 'sed -i "s|#WANNIER90_ROOT ?= /path/to/your/wannier90/installation|WANNIER90_ROOT  ?= ${EBROOTWANNIER90}|" makefile.include && '
+prebuildopts += 'sed -i "s|#LLIBS          += -L\$(WANNIER90_ROOT)/lib -lwannier|LLIBS           += -L\$(WANNIER90_ROOT)/lib -lwannier|" makefile.include && '
+
+# VASP uses LIBS as a list of folders
+prebuildopts += 'unset LIBS && '
+
+#prebuildopts += 'exit 1'
+
+buildopts = 'std gam ncl ' # 'BLACS="$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'

w/Wannier90/Wannier90-3.1.0-intel-2021b-serial.eb

@@ -0,0 +1,39 @@
+# IT4Innovations 2022
+# JK
+
+easyblock = 'MakeCp'
+
+name = 'Wannier90'
+version = '3.1.0'
+versionsuffix = '-serial'
+
+homepage = 'http://www.wannier.org'
+description = """A tool for obtaining maximally-localised Wannier functions"""
+
+toolchain = {'name': 'intel', 'version': '2021b'}
+toolchainopts = {'usempi': True}
+
+github_account = 'wannier-developers'
+source_urls = [GITHUB_LOWER_SOURCE]
+sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': SOURCELOWER_TAR_GZ}]
+patches = ['Wannier90_3x_ignore_makeinc.patch']
+checksums = [
+    '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254',  # wannier90-3.1.0.tar.gz
+    '561c0d296e0e30b8bb303702cd6e41ded54c153d9b9e6cd9cab73858e5e2945e',  # Wannier90_3x_ignore_makeinc.patch
+]
+
+buildopts = 'all F90=$F90 MPIF90=$MPIF90 FCOPTS="$FFLAGS" LDOPTS="$FFLAGS" '
+buildopts += 'LIBDIR="$LAPACK_LIB_DIR" LIBS="$LIBLAPACK" '
+
+# compile serial version for use with VASP per
+# https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
+#buildopts += 'COMMS=mpi'
+
+files_to_copy = [(['wannier90.x', 'postw90.x'], 'bin'), (['libwannier.a'], 'lib')]
+
+sanity_check_paths = {
+    'files': ['bin/wannier90.x', 'bin/postw90.x', 'lib/libwannier.a'],
+    'dirs': []
+}
+
+moduleclass = 'chem'