diff --git a/Yambo-5.1.1-foss-2021a.eb b/Yambo-5.1.1-foss-2021a.eb new file mode 100644 index 0000000000..f0a1168f6e --- /dev/null +++ b/Yambo-5.1.1-foss-2021a.eb @@ -0,0 +1,72 @@ +easyblock = 'MakeCp' + +name = 'Yambo' +version = '5.1.1' + +homepage = 'http://www.yambo-code.org' +description = """Yambo is a FORTRAN/C code for Many-Body calculations in solid state and molecular physics. + Yambo relies on the Kohn-Sham wavefunctions generated by two DFT public codes: abinit, and PWscf.""" + +toolchain = {'name': 'foss', 'version': '2021a'} + +local_copy_cmd_pattern = 'cp %s yambo-%(version)s/lib/archive/' + +source_urls = ['https://github.com/yambo-code/yambo/archive/refs/tags/'] +sources = [ + '%(version)s.tar.gz', # Yambo + { + 'source_urls': ['https://github.com/yambo-code/yambo-libraries/archive/'], + 'filename': '0.0.2.tar.gz', + 'extract_cmd': 'tar --strip-components=1 -xzf %s -C yambo-%(version)s/lib/yambo/', + }, + { + 'source_urls': ['https://github.com/yambo-code/yambo/files/962173/'], + 'filename': 'iotk-y1.2.2.tar.gz', + 'extract_cmd': local_copy_cmd_pattern, + }, +] +checksums = [ + {'5.1.1.tar.gz': '09e17ed9036140e82a98ab48f21e8458'}, + {'0.0.2.tar.gz': '63866d8b0bc970822b4634642a2af042'}, + {'iotk-y1.2.2.tar.gz': '209f20a22a82a7eda2b7a3451293f97c'}, +] + + +dependencies = [ + ('HDF5', '1.10.7'), + ('netCDF', '4.8.0'), + ('netCDF-Fortran', '4.5.3'), + ('libxc', '5.1.5'), + ('FFTW', '3.3.9'), +] + + + +with_configure = True +configopts = '--enable-hdf5-par-io --enable-mpi --enable-open-mp ' +configopts += '--enable-msgs-comps --enable-time-profile --enable-memory-profile ' +configopts += '--with-blas-libs="-lflexiblas" ' +configopts += '--with-lapack-libs="-lflexiblas" ' +configopts += '--with-fft-path="$EBROOTFFTW" ' +configopts += '--with-netcdf-path="$EBROOTNETCDF" ' +configopts += '--with-netcdff-path="$EBROOTNETCDFMINFORTRAN" ' +configopts += '--with-hdf5-path="$EBROOTHDF5" ' +configopts += '--with-libxc-path="$EBROOTLIBXC" ' +configopts += 'CPP="x86_64-pc-linux-gnu-gcc -E" ' +configopts += 'CPPFLAGS="-P" ' +parallel = 4 +buildopts = 'all' +cleanupoldinstall = False +files_to_copy = [ + (['%(installdir)s.*/bin/*'], '%(builddir)s/bin'), + (['%(builddir)s/%(namelower)s-%(version)s/lib/external/gfortran/mpifort/bin/*'], '%(builddir)s/bin'), + (['%(builddir)s/bin/*'], 'bin') + ] + +sanity_check_paths = { + 'files': ['bin/' + x for x in ['a2y', 'p2y', 'yambo', 'yambo_ph', 'ypp', 'ypp_ph', + 'iotk', 'iotk.x']], + 'dirs': [] +} + +moduleclass = 'phys' diff --git a/eessi-2023.06-eb-4.7.2-2021a.yml b/eessi-2023.06-eb-4.7.2-2021a.yml index 8d4f37b22b..f1ca8d6358 100644 --- a/eessi-2023.06-eb-4.7.2-2021a.yml +++ b/eessi-2023.06-eb-4.7.2-2021a.yml @@ -19,3 +19,4 @@ easyconfigs: options: from-pr: 18446 - WRF-4.3-foss-2021a-dmpar.eb + - Yambo-5.1.1-foss-2021a.eb