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e03effe24f
new file: a/ANSYS/ANSYS-2023R1-intel-2022a-vut.eb new file: c/cuQuantum/cuQuantum-23.10.0.6_cuda12-conda.eb new file: g/GPAW/GPAW-23.9.1-intel-2022a.eb
72 lines
2.0 KiB
Plaintext
72 lines
2.0 KiB
Plaintext
# IT4Innovations
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# LK 2023
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easyblock = 'ConfigureMake'
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name = 'ABINIT'
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version = '9.10.3'
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homepage = 'https://www.abinit.org/'
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description = """
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ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of
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systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using
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pseudopotentials and a planewave or wavelet basis.
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"""
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toolchain = {'name': 'intel', 'version': '2022a'}
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toolchainopts = {'usempi': True, 'openmp': True, 'pic': True}
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source_urls = ['https://www.abinit.org/sites/default/files/packages/']
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['3f2a9aebbf1fee9855a09dd687f88d2317b8b8e04f97b2628ab96fb898dce49b']
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builddependencies = [
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('Python', '3.10.4'),
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]
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dependencies = [
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('libxc', '5.2.3'),
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('netCDF', '4.9.0'),
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('netCDF-Fortran', '4.6.0'),
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('HDF5', '1.12.2'),
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('Wannier90', '3.1.0'),
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]
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# Ensure MPI with intel wrappers.
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configopts = '--with-mpi="yes" '
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configopts += ' FC="mpiifort" CC="mpiicc" CXX="mpiicpc" '
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# Enable OpenMP
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configopts += '--enable-openmp="yes" '
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# BLAS/Lapack from MKL
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configopts += '--with-linalg-flavor=mkl '
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# FFTW from MKL
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configopts += '--with-fft-flavor=dfti '
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# libxc support
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configopts += '--with-libxc=${EBROOTLIBXC} '
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# hdf5/netcdf4 support
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configopts += '--with-netcdf="${EBROOTNETCDF}" '
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configopts += '--with-netcdf-fortran="${EBROOTNETCDFMINFORTRAN}" '
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configopts += '--with-hdf5="${EBROOTHDF5}" '
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# Wannier90
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configopts += '--with-wannier90="${EBROOTWANNIER90}" '
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preconfigopts = 'export WANNIER90_LIBS="-L$EBROOTWANNIER90/lib -lwannier" && '
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# Enable double precision for GW calculations
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configopts += '--enable-gw-dpc '
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# 'make check' is just executing some basic unit tests.
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# Also running 'make tests_v1' to have some basic validation
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runtest = "check && make test_v1"
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sanity_check_paths = {
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'files': ['bin/%s' % x for x in ['abinit', 'aim', 'cut3d', 'conducti', 'mrgddb', 'mrgscr', 'optic']],
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'dirs': ['lib/pkgconfig'],
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}
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moduleclass = 'chem'
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