Merge branch 'it4i-karolina'

m/Molpro/Molpro-mpp-2022.2.2.linux_x86_64_mpipr.eb

@@ -0,0 +1,24 @@
+# IT4Innovations 2022
+# LK JK
+
+name = 'Molpro'
+version = '2022.2.2'
+versionprefix = 'mpp-'
+versionsuffix = '.linux_x86_64_mpipr'
+
+homepage = 'https://www.molpro.net'
+description = """Molpro is a local_complete system of ab initio programs for molecular electronic structure calculations."""
+
+toolchain = SYSTEM
+
+# no source URL available, requires registration to download
+sources = ['%(namelower)s-%(versionprefix)s%(version)s%(versionsuffix)s.sh']
+checksums = ['0dd0ebb1f20cb507c627cfd1392471fb161298a5b145941885f80823706202d3']
+
+precompiled_binaries = True
+
+# license file - uncomment if a licence file is supplied by your site and
+# is valid for all users - the value of license_file may have to be changed
+# license_file = HOME + '/licenses/%(name)s/license.lic'
+
+moduleclass = 'chem'

m/Molpro/Molpro-mpp-2022.2.2.linux_x86_64_sockets.eb

@@ -0,0 +1,24 @@
+# IT4Innovations 2022
+# LK JK
+
+name = 'Molpro'
+version = '2022.2.2'
+versionprefix = 'mpp-'
+versionsuffix = '.linux_x86_64_sockets'
+
+homepage = 'https://www.molpro.net'
+description = """Molpro is a local_complete system of ab initio programs for molecular electronic structure calculations."""
+
+toolchain = SYSTEM
+
+# no source URL available, requires registration to download
+sources = ['%(namelower)s-%(versionprefix)s%(version)s%(versionsuffix)s.sh']
+checksums = ['055e15e65777d1595717064d2b22275447f9fb3fe961fa8d62ef0a6ee1b63f96']
+
+precompiled_binaries = True
+
+# license file - uncomment if a licence file is supplied by your site and
+# is valid for all users - the value of license_file may have to be changed
+# license_file = HOME + '/licenses/%(name)s/license.lic'
+
+moduleclass = 'chem'

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

@@ -22,7 +22,7 @@ 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.vtst.tgz']
-checksums = ['b519085d4a291f142657000c654f1788f108e5869d5c5f9fc7fe497b455dc34b']
+checksums = ['b8785a943d811a749a80f8dd68ee6675130ace118ac9092b9baab0beb92fe43a']
 
 dependencies = [
     ('zlib', '1.2.11', '', True),

v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-vtst-karolina.eb.bak_20220616084146_64543

@@ -1,71 +0,0 @@
-# IT4Innovations 2022
-# LK JK
-
-easyblock = 'MakeCp'
-
-name = 'VASP'
-version = '5.4.4'
-versionsuffix = '-mkl=sequential-VTST-184'
-
-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.vtst.tgz']
-
-dependencies = [
-    ('zlib', '1.2.11', '', True),
-]
-
-prebuildopts = 'cp arch/makefile.include.linux_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      = -O2 -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 && '
-
-# 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'