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deleted: y/Yambo/Yambo-5.1.0-intel-2020a.eb.bak_20220715124556_61837
deleted: y/Yambo/Yambo-5.1.0-intel-2021a.eb.old
This commit is contained in:
Jakub Kropacek
easybuild
parent
4fc430dc19
commit
442f199a11
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# IT4Innovations 2022
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# LK JK
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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': '2020a'}
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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'}
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else:
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toolchainopts = {'usempi': True}
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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 = ['ce8d4af0f29e996f797a5823ee70b559dc8cc6ed5cc59eadb9a0abbe20ebf04f']
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dependencies = [
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('netCDF-Fortran', '4.5.2'),
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('libxc', '5.1.5'),
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('IOTK', '1.2.2'),
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]
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#with_configure = True
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#configopts = 'CPPFLAGS="" FCFLAGS="-nofor_main" --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" --with-fft-libs="$LIBFFT" '
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#configopts += '--with-netcdf-libs="-lnetcdff -lnetcdf" '
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#configopts += '--with-hdf5-path=$EBROOTHDF5 '
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#configopts += '--with-libxc-path=$EBROOTLIBXC '
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#configopts += '--enable-iotk '
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#onfigopts += '--with-iotk-path=$EBROOTIOTK '
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#configopts += '--enable-dp --enable-memory-profile --disable-open-mp '
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prebuildopts = './configure --build=x86_64-pc-linux-gnu --host=x86_64-pc-linux-gnu CPPFLAGS="" FCFLAGS="-nofor_main" --with-blas-libs="$LIBBLAS" --with-lapack-libs="$LIBLAPACK" --with-blacs-libs="$LIBBLACS" --with-scalapack-libs="$LIBSCALAPACK" --with-fft-libs="$LIBFFT" --with-netcdf-libs="-lnetcdff -lnetcdf" --with-hdf5-path=$EBROOTHDF5 --with-libxc-path=$EBROOTLIBXC --enable-iotk --with-iotk-path=$EBROOTIOTK --enable-dp --enable-memory-profile --disable-open-mp && '
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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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(['lib/*.a'], 'lib'),
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(['include/*'], 'include'),
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]
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sanity_check_paths = {
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'files': ['bin/' + x for x in ['a2y', 'p2y', 'yambo', 'ypp']],
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'dirs': []
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}
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moduleclass = 'phys'
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@ -1,86 +0,0 @@
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# IT4Innovations 2022
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# LK JK
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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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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2'}
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else:
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toolchainopts = {'usempi': True}
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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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('IOTK', '1.2.2'),
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]
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#with_configure = True
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#configopts = 'CPPFLAGS="" FCFLAGS="-nofor_main" --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" --with-fft-libs="$LIBFFT" '
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#configopts += '--with-netcdf-libs="-lnetcdff -lnetcdf" '
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#configopts += '--with-hdf5-path=$EBROOTHDF5 '
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#configopts += '--with-libxc-path=$EBROOTLIBXC '
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#configopts += '--enable-iotk '
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#onfigopts += '--with-iotk-path=$EBROOTIOTK '
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#configopts += '--enable-dp --enable-memory-profile --disable-open-mp '
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prebuildopts = './configure --build=x86_64-pc-linux-gnu --host=x86_64-pc-linux-gnu CPPFLAGS="" FCFLAGS="-nofor_main" --with-blas-libs="$LIBBLAS" --with-lapack-libs="$LIBLAPACK" --with-blacs-libs="$LIBBLACS" --with-scalapack-libs="$LIBSCALAPACK" --with-fft-libs="$LIBFFT" --with-netcdf-libs="-lnetcdff -lnetcdf" --with-hdf5-path=$EBROOTHDF5 --with-libxc-path=$EBROOTLIBXC --enable-iotk --with-iotk-path=$EBROOTIOTK --enable-dp --enable-memory-profile --disable-open-mp && '
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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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(['lib/*.a'], 'lib'),
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(['include/*'], 'include'),
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]
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sanity_check_paths = {
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'files': ['bin/' + x for x in ['a2y', 'p2y', 'yambo', 'ypp']],
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'dirs': []
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}
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moduleclass = 'phys'
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