Merge branch 'it4i-karolina'

y/Yambo/Yambo-5.1.0-intel-2021a.eb

@@ -0,0 +1,80 @@
+# IT4Innovations
+# LK 2022
+
+easyblock = 'MakeCp'
+
+name = 'Yambo'
+version = '5.1.0'
+
+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': '2021a'}
+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/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/783150/'],
+        'filename': 'libxc-2.2.3.tar.gz',
+        'extract_cmd': local_copy_cmd_pattern,
+    },
+    {
+        'source_urls': ['https://github.com/yambo-code/yambo/files/962173/'],
+        'filename': 'iotk-y1.2.2.tar.gz',
+        'extract_cmd': local_copy_cmd_pattern,
+    },
+]
+checksums = [
+    'ce8d4af0f29e996f797a5823ee70b559dc8cc6ed5cc59eadb9a0abbe20ebf04f',  # 5.1.0.tar.gz
+    'cac7e4bf93e16d3cdf640d034e15854455a08dad796aece3cad5c7c491a68a59',  # 0.0.2.tar.gz
+    '2f2b00b77a75c7fe8fe3f3ae70700cf28a09ff8d0ce791e47980ff7f9cde68e7',  # libxc-2.2.3.tar.gz
+    'c0a4eb19f3e885d83d7afa52eb90658fba7cb1cb6e66049866a98dcc980de543',  # iotk-y1.2.2.tar.gz
+]
+
+dependencies = [
+    ('HDF5', '1.10.7'),
+    ('netCDF', '4.8.0'),
+    ('netCDF-Fortran', '4.5.3'),
+]
+
+with_configure = True
+
+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="$LIBBLACS" '
+configopts += '--with-scalapack-libs="$LIBSCALAPACK" '
+configopts += '--with-fft-libs="$LIBFFT" --with-fft-includedir="$FFT_INC_DIR" '
+configopts += '--with-netcdf-path="$EBROOTNETCDF" '
+configopts += '--with-netcdff-path="$EBROOTNETCDFMINFORTRAN" '
+configopts += '--with-hdf5-path="$HDF5_DIR" '
+
+buildopts = 'all'
+
+parallel = 1
+
+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', 'xc-info']],
+    'dirs': []
+}
+
+moduleclass = 'phys'