{phys}[intel/2021b] Yambo v5.1.2

easybuild/easyconfigs/y/Yambo/Yambo-5.2-intel-2021b.eb

@@ -0,0 +1,82 @@
+easyblock = 'MakeCp'
+
+name = 'Yambo'
+version = '5.2'
+local_commit = '21109ae'
+
+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': 'intel', 'version': '2021b'}
+toolchainopts = {
+    'usempi': True,
+    'openmp': True,
+}
+
+local_copy_cmd_pattern = 'cp %s yambo-%(version)s/lib/archive/'
+
+source_urls = ['https://github.com/yambo-code/yambo/archive/']
+sources = [
+    {   'filename': '%s.tar.gz' % local_commit,
+        'download_filename': 'yambo-%(version)s.tar.gz',
+        'extract_cmd': 'mkdir yambo-%(version)s && tar --strip-components=1 -xzf %s -C yambo-%(version)s' 
+    },  # Yambo
+    {
+        'source_urls': ['https://github.com/yambo-code/yambo-libraries/archive/'],
+        'filename': '1.0.tar.gz',
+        'extract_cmd': 'mkdir yambo-%(version)s/lib/yambo/ && 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 = [
+    {'21109ae.tar.gz': '19b909da970c70438d0a741a54008a2207abf1fca54b83c31529cec84d9b3ac7'},
+    {'1.0.tar.gz': 'f25d86101cc9cead9f64f05181aab1f06eac8528fea5ba5c586b2b9512cb8492'},
+    {'iotk-y1.2.2.tar.gz': 'c0a4eb19f3e885d83d7afa52eb90658fba7cb1cb6e66049866a98dcc980de543'},
+]
+
+dependencies = [
+    ('HDF5', '1.12.1'),
+    ('netCDF', '4.8.1'),
+    ('netCDF-Fortran', '4.5.3'),
+    ('PETSc', '3.18.4'),
+    ('SLEPc', '3.18.2'),
+    ('libxc', '5.1.6'),
+]
+
+with_configure = True
+
+configopts = 'FC=mpiifort CC=mpiicc '
+configopts += '--prefix=%(builddir)s/%(namelower)s-%(version)s/ '
+configopts += '--enable-open-mp --enable-hdf5-par-io '
+configopts += '--with-blas-libs="$LIBBLAS" '
+configopts += '--with-lapack-libs="$LIBLAPACK" --with-blacs-libs=mkl '
+configopts += '--with-scalapack-libs=mkl '
+configopts += '--with-fft-libs="-mkl" --with-fft-includedir="$FFT_INC_DIR" '
+configopts += '--with-netcdf-lib=$EBROOTNETCDF/lib --with-netcdf-include="$EBROOTNETCDF/include" '
+configopts += '--with-netcdff-path="$EBROOTNETCDFMINFORTRAN" '
+configopts += '--with-hdf5-path="$EBROOTHDF5" --with-petsc-path="$EBROOTPETSC" '
+configopts += '--with-slepc-path="$EBROOTSLEPC" --with-libxc-path="$EBROOTLIBXC" '
+configopts += '--enable-par-linalg --enable-slepc-linalg '
+
+prebuildopts = "export FPATH=$EBROOTPETSC/include:$EBROOTSLEPC/include:$FPATH && "
+buildopts = 'all'
+
+files_to_copy = [
+    (['bin/*'], 'bin'),
+    (['%(builddir)s/%(namelower)s-%(version)s/lib/external/intel/mpiifort/bin/*'], 'bin')
+]
+
+sanity_check_paths = {
+    'files': ['bin/' + x for x in ['a2y', 'p2y', 'yambo', 'yambo_ph', 'ypp', 'ypp_ph',
+                                   'iotk', 'iotk.x']],
+    'dirs': []
+}
+
+sanity_check_commands = ["yambo -h"]
+
+moduleclass = 'phys'