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e4fe702e16
new file: d/DFTB+/DFTB+-22.1-intel-2020b.eb new file: t/tblite/tblite-0.2.1-intel-2020b.eb modified: v/VASP/VASP-6.3.0-intel-2021b-mkl=sequential.eb new file: v/VASP/VASP-6.3.1-intel-2021b-mkl=sequential.eb deleted: v/VASP/VASP-6.3.1-intel-2021b-test.eb
67 lines
2.4 KiB
Plaintext
67 lines
2.4 KiB
Plaintext
# IT4Innovations 2022
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# JK
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easyblock = 'MakeCp'
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name = 'VASP'
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version = '6.3.1'
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versionsuffix = '-mkl=sequential'
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homepage = 'http://www.vasp.at'
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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 academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs.
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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 for verifying your licenses. After succesful verification You will be granted access to VASP in our enviroment."""
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toolchain = {'name': 'intel', 'version': '2021b'}
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toolchainopts = {'pic': True, 'usempi': True}
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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-6.3.1-intel-2021b-cluster-independent.patch']
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checksums = [
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'113db53c4346287c89982f52887a65d12d246e38de7ccd024e44499c4774dc66', # vasp.6.3.1.tgz
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# VASP-6.3.1-intel-2021b-cluster-independent.patch
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'074393cb052982469e2b8d67363f69807b75584564b1bd2e51eaf56085d3951c',
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]
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# cluster independent settings - Wannier90 and HDF5 settings, FFLAGS etc.
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dependencies = [
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('HDF5', '1.12.1', '-parallel'),
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('Wannier90', '3.1.0', '-serial'),
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]
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# copy over makefile.include for intel toolchain
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prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
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# Cluster specific options!
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# check for each VASP version to make sure it's consistent
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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prebuildopts += 'sed -i -e "s|\(OFLAG\s\+=\) -O2|\\1 -O3 -ip -march=core-avx2|" makefile.include && '
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prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" makefile.include && '
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else:
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prebuildopts += 'sed -i -e "s|\(OFLAG\s\+=\) -O2|\\1 -O3 -ip -march=xHost|" 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 = 'phys'
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