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64bdf01391
modified: a/ABINIT/ABINIT-9.4.2-intel-2020b.eb new file: a/ANSYS/ANSYS-20.2-intel-2017c.eb new file: g/grace/grace-5.1.25-intel-2020b.eb modified: i/impi/impi-2017.4.239-iccifort-2017.8.262-GCC-6.3.0-2.27.eb new file: o/OpenMPI/OpenMPI-4.1.1-AOCL-3.0.1-AOCC-3.1.0.eb new file: q/QMCPACK/QMCPACK-3.11.0-intel-2020a-Python-3.8.2-test.eb new file: s/Singularity/Singularity-3.8.3.eb
71 lines
2.0 KiB
Plaintext
71 lines
2.0 KiB
Plaintext
# IT4Innovations
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# LK 2021
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easyblock = 'ConfigureMake'
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name = 'ABINIT'
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version = '9.4.2'
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homepage = 'https://www.abinit.org/'
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description = """ABINIT is a package whose main program allows one to find the total energy,
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charge density and electronic structure of systems made of electrons and nuclei (molecules
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and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a
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planewave or wavelet basis."""
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# AMD/intel cpu
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toolchain = {'name': 'intel', 'version': '2020b'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2', 'pic': True}
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else:
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toolchainopts = {'usempi': 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 = ['d1c000c29bf216027d4ec0ccce4b5625']
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builddependencies = [
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('Python', '3.8.6'),
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]
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dependencies = [
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('libxc', '4.3.4'),
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('netCDF', '4.7.4'),
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('netCDF-Fortran', '4.5.3'),
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('HDF5', '1.10.7'),
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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" --enable-openmp="no" '
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configopts += ' FC="mpiifort" CC="mpiicc" CXX="mpiicpc" '
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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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# '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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