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49 lines
1.8 KiB
Plaintext
49 lines
1.8 KiB
Plaintext
# IT4Innovations 2020
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# LK
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easyblock = 'ConfigureMake'
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name = 'ABINIT'
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version = '9.2.1'
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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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toolchain = {'name': 'intel', 'version': '2020a'}
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toolchainopts = {'usempi': True, 'pic': True}
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source_urls = ['https://www.%(namelower)s.org/sites/default/files/packages/']
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['4aa2deaeec385ff1624669a59768e1a6655f6367f8f109e69944244e000142a0']
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builddependencies = [
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('Python', '3.8.2', '', ('GCCcore', '9.3.0')),
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]
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dependencies = [
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('libxc', '4.3.4'),
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('netCDF-Fortran', '4.5.2'),
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]
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# Ensure MPI with intel wrappers.
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configopts = '--with-mpi --enable-openmp="yes" --enable-mpi-io --enable-mpi-inplace '
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configopts += 'FC="mpiifort" CC="mpiicc" CXX="mpiicpc" '
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configopts += '--with-linalg-flavor=mkl --with-fft-flavor=dfti '
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configopts += '--with-libxc=${EBROOTLIBXC} with_netcdf="${EBROOTNETCDF}" '
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configopts += 'with_netcdf_fortran="${EBROOTNETCDFMINFORTRAN}" with_hdf5="${EBROOTHDF5}" '
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# abinit must be run under mpirun with Intel MPI included in intel/2020a
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pretestopts = "sed -i 's@./%(namelower)s testin@mpirun -np 1 ./%(namelower)s testin@g' Makefile && "
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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/%(namelower)s', 'bin/aim', 'bin/cut3d', 'bin/conducti', 'bin/mrgddb', 'bin/mrgscr', 'bin/optic'],
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'dirs': ['lib/pkgconfig'],
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}
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moduleclass = 'chem'
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