Merge pull request easybuilders#19478 from migueldiascosta/2024010312…

…5906_new_pr_BerkeleyGW310

{phys}[foss/2022a] BerkeleyGW v3.1.0

easybuild/easyconfigs/b/BerkeleyGW/BerkeleyGW-3.1.0-foss-2022a.eb

@@ -0,0 +1,34 @@
+name = 'BerkeleyGW'
+version = '3.1.0'
+
+homepage = 'https://www.berkeleygw.org'
+description = """The BerkeleyGW Package is a set of computer codes that calculates the quasiparticle
+ properties and the optical responses of a large variety of materials from bulk periodic crystals to
+ nanostructures such as slabs, wires and molecules."""
+
+toolchain = {'name': 'foss', 'version': '2022a'}
+toolchainopts = {'usempi': True, 'openmp': True}
+
+source_urls = ['https://app.box.com/shared/static/']
+sources = [{'download_filename': '2bik75lrs85zt281ydbup2xa7i5594gy.gz', 'filename': SOURCE_TAR_GZ}]
+patches = [
+    'BerkeleyGW-3.1.0_tests.patch',
+    'BerkeleyGW-3.1.0_makefile.patch',
+]
+checksums = [
+    {'BerkeleyGW-3.1.0.tar.gz': '7e890a5faa5a6bb601aa665c73903b3af30df7bdd13ee09362b69793bbefa6d2'},
+    {'BerkeleyGW-3.1.0_tests.patch': 'ef73cb7b69a6aad0da90538ef673e978e159d96e62147a304780b1ec25a4c156'},
+    {'BerkeleyGW-3.1.0_makefile.patch': '7a8b4bb593d75cf51ca42f94cd2b0ae5440b80e53e0cd00f183821539bc43fc6'},
+]
+
+dependencies = [
+    ('ELPA', '2021.11.001'),
+    ('Perl', '5.34.1'),
+    ('Python', '3.10.4'),
+    ('h5py', '3.7.0'),
+    ('fftlib', '20170628'),
+]
+
+runtest = True
+
+moduleclass = 'phys'

easybuild/easyconfigs/f/fftlib/fftlib-20170628-gompi-2022a.eb

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+easyblock = 'MakeCp'
+
+name = 'fftlib'
+version = '20170628'
+local_commit = '44c5fa0'
+
+homepage = 'https://github.com/flwende/fftlib'
+description = """A library that intercepts FFTW calls and adds features on top of it.
+ In particular, it enables FFT plan reuse when there are multiple calls for the same geometry."""
+
+toolchain = {'name': 'gompi', 'version': '2022a'}
+toolchainopts = {'openmp': True, 'cstd': 'c++11'}
+
+source_urls = ['https://github.com/flwende/fftlib/archive/']
+sources = [{'download_filename': '%s.zip' % local_commit, 'filename': SOURCE_ZIP}]
+checksums = ['f73dffeaf5c2e6972a5bc67d11ec28390f9eda281a7cb47edc1ee2fe394ed057']
+
+dependencies = [('FFTW', '3.3.10')]
+
+local_options = "-DFFTLIB_THREADSAFE "  # use this when multiple threads access fftlib
+# local_options += "-DFFTLIB_USE_MKL "  # use symbols from MKL's fft library
+# local_options += "-DFFTLIB_BYPASS "  # bypass fftlib's internal logic
+# local_options += "-DFFTLIB_OWN_LOCK "  # use fftlib's reader/writer lock
+# local_options += "-DFFTLIB_UNSAFE_OPT "  # activate unsafe optimizations in fftlib
+# local_options += "-DFFTLIB_DEBUG "  # print debug messages (infos and warnings)
+# local_options += "-DFFTLIB_WARNINGS_ONLY "  # print warnings only
+# local_options += "-DFFTLIB_COMPOSED_FFT "  # split 3d FFT computation into 2d+1d FFT
+
+start_dir = 'src'
+
+parallel = False
+
+build_cmd = "$CXX $CXXFLAGS -I../include -I$EBROOTFFTW/include %s -c fftlib.cpp -o fftlib.o" % local_options
+
+files_to_copy = [(['fftlib.o'], 'lib')]
+
+sanity_check_paths = {
+    'files': ['lib/fftlib.o'],
+    'dirs': ["."]
+}
+
+# this should be prepended to $LIBFFT(_MT) when building applications in order to intercept their FFT calls
+modextravars = {'FFTLIB': "%(installdir)s/lib/fftlib.o -lgomp -lstdc++ -ldl"}
+
+moduleclass = 'lib'