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ff55967438
new file: l/libxc/libxc-6.1.0-intel-compilers-2022.2.1-nofhc.eb new file: l/libxc/libxc-7.0.0-intel-compilers-2022.2.1-nofhc.eb new file: s/s3cmd/s3cmd-2.4.0-GCCcore-14.2.0-Python-3.11.1.eb new file: v/VASP/VASP-6.4.2-intel-2022b-libxc-6.1.0.eb new file: v/VASP/VASP-6.4.2-intel-2022b-libxc-7.0.0.eb new file: v/VASP/VASP-6.4.3-intel-2022b-libxc-6.1.0.eb new file: v/VASP/VASP-6.4.3-intel-2022b-libxc-7.0.0.eb
68 lines
2.7 KiB
Plaintext
68 lines
2.7 KiB
Plaintext
# IT4Innovations
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# PH 2025
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easyblock = 'MakeCp'
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name = 'VASP'
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version = '6.4.2'
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versionsuffix = '-libxc-7.0.0'
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homepage = 'http://www.vasp.at'
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docurls = 'https://www.vasp.at/wiki/index.php/The_VASP_Manual'
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description = """The Vienna Ab initio Simulation Package (VASP) is a local computer program for atomic scale
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materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
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from first principles.
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To use VASP, you need an academic license from University of Vienna. Follow the instructions at https://www.vasp.at/index.php/faqs.
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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."""
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toolchain = {'name': 'intel', 'version': '2022b'}
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# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on
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# how to get access to the code
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sources = ['%(namelower)s.%(version)s.tgz']
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patches = ['VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch']
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checksums = [
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{'vasp.%(version)s.tgz': 'b704637f7384673f91adfbc803edc5cc7fe736d9623453461f7cdc29b123410e'},
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{'VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch':
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'dfc717642ae2ce9b04ed78439fc4d1072dc0d08df4aca2da881b944f2e75625e'},
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]
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# use serial compilation of W90, see https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
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# Important: In case of Wannier90 3.x, you should compile a serial version by removing COMMS=mpi in the make.inc of Wannier90.
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dependencies = [
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('HDF5', '1.14.0'),
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('Wannier90', '3.1.0', '-serial'),
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('libxc', '7.0.0', '-intel-compilers-2022.2.1-nofhc', True),
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]
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prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
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# AMD/Intel CPU switch - We set xHost by default; change it to -march=core-avx2 when necessary
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" makefile.include && '
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prebuildopts += 'sed -i "s|-march=xHost|-march=core-avx2|" makefile.include && '
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# compile with libxc
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prebuildopts += 'echo "CPP_OPTIONS += -DUSELIBXC" >> makefile.include && '
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prebuildopts += 'echo "LIBXC_ROOT ?= $EBROOTLIBXC" >> makefile.include && '
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prebuildopts += 'echo "LLIBS += -L$(LIBXC_ROOT)/lib -lxcf03 -lxc" >> makefile.include && '
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prebuildopts += 'echo "INCS += -I$(LIBXC_ROOT)/include" >> makefile.include && '
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# VASP uses LIBS as a list of folders
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prebuildopts += 'unset LIBS && '
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buildopts = 'std gam ncl '
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parallel = 1
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files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
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sanity_check_paths = {
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'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
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'dirs': []
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}
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modluafooter = 'add_property("state","license")'
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moduleclass = 'chem' |