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28d1706c8a
new file: g/GlobalArrays/GlobalArrays-5.8-intel-2021a.eb new file: h/HDF5/HDF5-1.13.1-gompi-2022a.eb new file: h/HDF5/HDF5-1.13.1-iimpi-2022a.eb new file: o/OpenMolcas/OpenMolcas-22.06-intel-2021a.eb new file: v/VASP/VASP-6.3.1-foss-2022a.eb modified: v/VASP/VASP-6.3.1-intel-2021b.eb new file: w/Wannier90/Wannier90-3.1.0-foss-2022a-serial.eb deleted: v/VASP/VASP-6.3.1-intel-2021b-cluster-independent.patch deleted: v/VASP/VASP-6.3.1-intel-2021b-mkl=sequential.eb
81 lines
3.4 KiB
Plaintext
81 lines
3.4 KiB
Plaintext
# IT4Innovations 2022
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# JK LK
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easyblock = 'MakeCp'
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name = 'VASP'
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version = '6.3.1'
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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 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': 'foss', 'version': '2022a'}
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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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checksums = ['113db53c4346287c89982f52887a65d12d246e38de7ccd024e44499c4774dc66']
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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', '1.13.1'),
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('Wannier90', '3.1.0', '-serial'),
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]
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prebuildopts = 'cp arch/makefile.include.gnu ./makefile.include && '
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# OFLAG to -O3 -march
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prebuildopts += 'sed -i "s|\(OFLAG\s\+=\) -O2|\\1 -O3 -march=native|" makefile.include && '
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# FFLAGS, SCALAPACK and FFTW
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prebuildopts += 'sed -i "s|\(FFLAGS\s\+=\) -w -ffpe-summary=none|\\1 -FR -ffpe-summary=none|" makefile.include && '
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prebuildopts += 'sed -i "s|\(SCALAPACK_ROOT\s\+?=\) /path/to/your/scalapack/installation|\\1 ${EBROOTSCALAPACK}|" makefile.include && '
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prebuildopts += 'sed -i "s|\(FFTW_ROOT\s\+?=\) /path/to/your/fftw/installation|\\1 ${EBROOTFFTWMPI}|" makefile.include && '
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# FLexiBLAS shadows OpenBLAS, for more info see FlexiBLAS description
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prebuildopts += 'sed -i "s|\(OPENBLAS_ROOT\s\+?=\) /path/to/your/openblas/installation|\\1 ${EBROOTFLEXIBLAS}|" makefile.include && '
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prebuildopts += 'sed -i "s|\(L\$(OPENBLAS_ROOT)\/lib\) -lopenblas|\\1 -lflexiblas|" makefile.include && '
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# HDF5 support
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prebuildopts += 'sed -i "/DVASP_HDF5/,+s|^#||" makefile.include && '
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prebuildopts += 'sed -i "s|#\(HDF5_ROOT\s\+?=\) /path/to/your/hdf5/installation|\\1 ${EBROOTHDF5}|" makefile.include && '
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prebuildopts += 'sed -i "/L\$(HDF5_ROOT)\/lib -lhdf5_fortran/,+s|^#||" makefile.include && '
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prebuildopts += 'sed -i "/I\$(HDF5_ROOT)\/include/,+s|^#||" makefile.include && '
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# Wannier90 interface
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prebuildopts += 'sed -i "/DVASP2WANNIER90/,+s|^#||" makefile.include && '
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prebuildopts += 'sed -i "s|#\(WANNIER90_ROOT\s\+?=\) /path/to/your/wannier90/installation|\\1 ${EBROOTWANNIER90}|" makefile.include && '
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prebuildopts += 'sed -i "/L\$(WANNIER90_ROOT)\/lib -lwannier/,+s|^#||" makefile.include && '
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# AMD/intel cpu
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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|-march=native|-march=znver2|g" 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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