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82 lines
2.6 KiB
Plaintext
82 lines
2.6 KiB
Plaintext
# IT4Innovations
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# LK 2022
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easyblock = 'MakeCp'
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name = 'Yambo'
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version = '5.1.0'
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homepage = 'http://www.yambo-code.org'
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description = """Yambo is a FORTRAN/C code for Many-Body calculations in solid state and molecular physics.
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Yambo relies on the Kohn-Sham wavefunctions generated by two DFT public codes: abinit, and PWscf."""
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toolchain = {'name': 'intel', 'version': '2021a'}
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toolchainopts = {
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'usempi': True,
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'openmp': True,
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}
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local_copy_cmd_pattern = 'cp %s yambo-%(version)s/lib/archive/'
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source_urls = ['https://github.com/yambo-code/yambo/archive/refs/tags/']
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sources = [
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'%(version)s.tar.gz', # Yambo
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{
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'source_urls': ['https://github.com/yambo-code/yambo-libraries/archive/'],
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'filename': '0.0.2.tar.gz',
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'extract_cmd': 'tar --strip-components=1 -xzf %s -C yambo-%(version)s/lib/yambo/',
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},
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{
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'source_urls': ['https://github.com/yambo-code/yambo/files/783150/'],
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'filename': 'libxc-2.2.3.tar.gz',
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'extract_cmd': local_copy_cmd_pattern,
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},
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{
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'source_urls': ['https://github.com/yambo-code/yambo/files/962173/'],
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'filename': 'iotk-y1.2.2.tar.gz',
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'extract_cmd': local_copy_cmd_pattern,
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},
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]
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checksums = [
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'ce8d4af0f29e996f797a5823ee70b559dc8cc6ed5cc59eadb9a0abbe20ebf04f', # 5.1.0.tar.gz
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'cac7e4bf93e16d3cdf640d034e15854455a08dad796aece3cad5c7c491a68a59', # 0.0.2.tar.gz
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'2f2b00b77a75c7fe8fe3f3ae70700cf28a09ff8d0ce791e47980ff7f9cde68e7', # libxc-2.2.3.tar.gz
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'c0a4eb19f3e885d83d7afa52eb90658fba7cb1cb6e66049866a98dcc980de543', # iotk-y1.2.2.tar.gz
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]
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dependencies = [
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('HDF5', '1.10.7'),
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('netCDF', '4.8.0'),
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('netCDF-Fortran', '4.5.3'),
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('libxc', '5.1.5'),
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]
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with_configure = True
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configopts = '--prefix=%(builddir)s/%(namelower)s-%(version)s/ '
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configopts += '--enable-open-mp --enable-hdf5-par-io '
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configopts += '--with-blas-libs="$LIBBLAS" '
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configopts += '--with-lapack-libs="$LIBLAPACK" --with-blacs-libs="$LIBBLACS" '
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configopts += '--with-scalapack-libs="$LIBSCALAPACK" '
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configopts += '--with-fft-libs="$LIBFFT" --with-fft-includedir="$FFT_INC_DIR" '
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configopts += '--with-netcdf-path="$EBROOTNETCDF" '
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configopts += '--with-netcdff-path="$EBROOTNETCDFMINFORTRAN" '
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configopts += '--with-hdf5-path="$HDF5_DIR" '
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buildopts = 'all'
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parallel = 1
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files_to_copy = [
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(['bin/*'], 'bin'),
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(['%(builddir)s/%(namelower)s-%(version)s/lib/external/intel/mpiifort/bin/*'], 'bin')
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]
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sanity_check_paths = {
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'files': ['bin/' + x for x in ['a2y', 'p2y', 'yambo', 'yambo_ph', 'ypp', 'ypp_ph',
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'iotk', 'iotk.x', 'xc-info']],
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'dirs': []
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}
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moduleclass = 'phys'
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