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995e39ffad
modified: v/VASP/VASP-6.4.2-intel-2022b-DFT-D4.eb modified: v/VASP/VASP-6.4.2-intel-2022b-libxc-6.1.0.eb modified: v/VASP/VASP-6.4.2-intel-2022b-libxc-7.0.0.eb new file: v/VASP/VASP-6.4.2-intel-hdf5.patch modified: 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-test.eb modified: v/VASP/VASP-6.4.3-intel-2022b-libxc-7.0.0.eb modified: v/VASP/VASP-6.4.3-intel-2022b.eb modified: v/VASP/VASP-6.4.3-intel-2023b.eb new file: v/VASP/VASP-6.4.3-intel-hdf5.patch deleted: z/zlib/zlib-1.2.12.eb
70 lines
2.8 KiB
Plaintext
70 lines
2.8 KiB
Plaintext
# IT4Innovations
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# LK 2023
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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 = "-DFT-D4"
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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-intel-hdf5.patch']
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checksums = [
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{'vasp.%(version)s.tgz': 'b704637f7384673f91adfbc803edc5cc7fe736d9623453461f7cdc29b123410e'},
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{'VASP-%(version)s-intel-hdf5.patch': '527fb3ae96d9b431aa5aa2c93355d3efe8350ab9b8c2d52e300a89c93f9e88d9'},
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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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('DFT-D4', '3.6.0', '-Python-3.10.8'),
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]
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prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
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# DFTD4
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prebuildopts += 'echo "" >> makefile.include &&'
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prebuildopts += 'echo "#DFTD4" >> makefile.include && '
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prebuildopts += 'echo "CPP_OPTIONS += -DDFTD4 " >> makefile.include && '
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prebuildopts += 'echo "DFTD4_ROOT ?= $EBROOTDFTMIND4 " >> makefile.include && '
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prebuildopts += 'echo "LLIBS += $( shell pkg-config --libs dftd4) -ldftd4 " >> makefile.include && '
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prebuildopts += 'echo "INCS += $( shell pkg-config ---flags dftd4)" >> 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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# 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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max_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'
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