{2023.06}[foss/2021a] Yambo V5.1.1

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'

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