new file: h/HyperQueue/HyperQueue-0.11.0.eb

new file:   v/VASP/VASP-6.3.1-intel-2021b-new.eb

h/HyperQueue/HyperQueue-0.11.0.eb

@@ -0,0 +1,27 @@
+# IT4Innovations 2022
+# JK
+
+easyblock = 'PackedBinary'
+
+name = 'HyperQueue'
+version = '0.11.0'
+
+homepage = 'https://it4innovations.github.io/hyperqueue/'
+description = """HyperQueue lets you build a computation plan consisting of a large amount of tasks
+ and then execute it transparently over a system like SLURM/PBS. It dynamically groups jobs into SLURM/PBS jobs
+ and distributes them to fully utilize allocated notes.
+ You thus do not have to manually aggregate your tasks into SLURM/PBS jobs."""
+
+toolchain = SYSTEM
+
+source_urls = ['https://github.com/It4innovations/hyperqueue/releases/download/v%(version)s/']
+sources = ['hq-v%(version)s-linux-x64.tar.gz']
+checksums = ['2972ec6887f19d30184215641ee7fae3ad6d0e75eca8ed0f7903f988dd1bc9ca']
+
+sanity_check_paths = {
+    'files': ['hq'],
+    'dirs': [],
+}
+
+
+moduleclass = 'devel'

v/VASP/VASP-6.3.1-intel-2021b-new.eb

@@ -0,0 +1,75 @@
+# IT4Innovations 2022
+# JK LK
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '6.3.1'
+
+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 an academic license from University of Vienna. Follow the instructions at https://www.vasp.at/index.php/faqs.
+
+Please send us a list of authorized users and their IDs for which you need access (use only http://support.it4i.cz/rt). We are responsible for verifying your licenses."""
+
+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 && '   
+
+# OFLAG      = -O2 -xAVX
+prebuildopts += 'sed -i "s|\(OFLAG\s\+=\) -O2|\\1 -O3 -ip -march=xHost|" makefile.include && '
+
+# objects add MKLROOT
+prebuildopts += 'sed -i "s|\(OBJECTS\s\+=\) fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o|\\1 fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o ${EBROOTIMKLMINFFTW}/lib/libfftw3xf_intel.a|" makefile.include && '
+prebuildopts += 'sed -i "s|\(FFLAGS\s\+=\) -assume byterecl -w|\\1 -FR -assume byterecl|" makefile.include && '
+prebuildopts += 'sed -i "s|\(MKLROOT\s\+?=\) /path/to/your/mkl/installation|\\1 ${MKLROOT}|" makefile.include && '
+
+# HDF5-support
+prebuildopts += 'sed -i "/DVASP_HDF5/,+s|^#||" makefile.include && '
+prebuildopts += 'sed -i "s|#\(HDF5_ROOT\s\+?=\) /path/to/your/hdf5/installation|\\1 ${EBROOTHDF5}|" makefile.include && '
+prebuildopts += 'sed -i "/L\$(HDF5_ROOT)\/lib -lhdf5_fortran/,+s|^#||" makefile.include && '
+prebuildopts += 'sed -i "/I\$(HDF5_ROOT)\/include/,+s|^#||" makefile.include && '
+
+# Wannier90 interface
+prebuildopts += 'sed -i "/DVASP2WANNIER90/,+s|^#||" makefile.include && '
+prebuildopts += 'sed -i "s|#\(WANNIER90_ROOT\s\+?=\) /path/to/your/wannier90/installation|\\1 ${EBROOTWANNIER90}|" makefile.include && '
+prebuildopts += 'sed -i "/L\$(WANNIER90_ROOT)\/lib -lwannier/,+s|^#||" makefile.include && '
+
+# VASP uses LIBS as a list of folders
+prebuildopts += 'unset LIBS && '
+
+buildopts = 'std gam ncl ' # 'BLACS="$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'