diff --git a/v/VASP/VASP-6.4.3-intel-2022b-libxc-7.0.0-test.eb b/v/VASP/VASP-6.4.3-intel-2022b-libxc-7.0.0-test.eb deleted file mode 100644 index 4fd813b2..00000000 --- a/v/VASP/VASP-6.4.3-intel-2022b-libxc-7.0.0-test.eb +++ /dev/null @@ -1,67 +0,0 @@ -# IT4Innovations -# LK 2025 - -easyblock = 'MakeCp' - -name = 'VASP' -version = '6.4.3' -versionsuffix = '-libxc-7.0.0-test' - -homepage = 'http://www.vasp.at' -docurls = 'https://www.vasp.at/wiki/index.php/The_VASP_Manual' -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 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': '2022b'} - -# 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'] -patches = ['VASP-%(version)s-intel-hdf5.patch'] -checksums = [ - {'vasp.%(version)s.tgz': 'fe30e773f2a3e909b5e0baa9654032dfbdeff7ec157bc348cee7681a7b6c24f4'}, - {'VASP-%(version)s-intel-hdf5.patch': '527fb3ae96d9b431aa5aa2c93355d3efe8350ab9b8c2d52e300a89c93f9e88d9'}, -] - -# use serial compilation of W90, see https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29 -# Important: In case of Wannier90 3.x, you should compile a serial version by removing COMMS=mpi in the make.inc of Wannier90. -dependencies = [ - ('HDF5', '1.14.0'), - ('Wannier90', '3.1.0', '-serial'), - ('libxc', '7.0.0', '-intel-compilers-2022.2.1-nofhc', True), -] - -prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && ' - -# AMD/Intel CPU switch - We set xHost by default; change it to -march=core-avx2 when necessary -import os -if os.environ.get("CLUSTERNAME") in ["KAROLINA"]: - prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" makefile.include && ' - prebuildopts += 'sed -i "s|-march=xHost|-march=core-avx2|" makefile.include && ' - -# compile with libxc -prebuildopts += 'echo "CPP_OPTIONS += -DUSELIBXC" >> makefile.include && ' -prebuildopts += 'echo "LIBXC_ROOT ?= $EBROOTLIBXC" >> makefile.include && ' -prebuildopts += 'echo "LLIBS += -L$(LIBXC_ROOT)/lib -lxcf03 -lxc" >> makefile.include && ' -prebuildopts += 'echo "INCS += -I$(LIBXC_ROOT)/include" >> makefile.include && ' - -# VASP uses LIBS as a list of folders -prebuildopts += 'unset LIBS && ' - -buildopts = 'std gam ncl ' - -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 = 'chem'