diff --git a/Golden_Repo/w/Wannier90/Wannier90-1.2-intel-para-2022a.eb b/Golden_Repo/w/Wannier90/Wannier90-1.2-intel-para-2022a.eb new file mode 100644 index 0000000000000000000000000000000000000000..84c376cbc6aae537de7275e1ee12afac77e2224b --- /dev/null +++ b/Golden_Repo/w/Wannier90/Wannier90-1.2-intel-para-2022a.eb @@ -0,0 +1,39 @@ +easyblock = 'MakeCp' + +name = 'Wannier90' +version = '1.2' + +homepage = 'http://www.wannier.org' +description = """A tool for obtaining maximally-localised Wannier functions""" + +toolchain = {'name': 'intel-para', 'version': '2022a'} +toolchainopts = {'usempi': True} + +sources = [SOURCELOWER_TAR_GZ] +source_urls = ['http://www.wannier.org/code'] + +patches = ['Wannier90_1x_ignore_makesys.patch'] + +checksums = [ + # wannier90-1.2.tar.gz + 'a76f88eef01c5a40aaa2c74ee393ede8a57bd9085f6b7f2ab656b50c1a30ece4', + # Wannier90_1x_ignore_makesys.patch + '8d4c60cfba6722b7ddc0fad8f0d0e4028990162dca5ff5ffa894e7b11ca21a33', +] + +prebuildopts = 'F90=$F90 FCOPTS="$FFLAGS" LDOPTS="$FFLAGS" LIBDIR="$LAPACK_LIB_DIR" LIBS="$LIBLAPACK" ' + +# build program and library +buildopts = 'all' + +files_to_copy = [(['wannier90.x'], 'bin'), (['libwannier.a'], 'lib')] + +sanity_check_paths = { + 'files': ['bin/wannier90.x', 'lib/libwannier.a'], + 'dirs': [] +} + +# parallel build tends to fail +parallel = 1 + +moduleclass = 'chem' diff --git a/Golden_Repo/w/Wannier90/Wannier90-3.1.0-intel-para-2022a.eb b/Golden_Repo/w/Wannier90/Wannier90-3.1.0-intel-para-2022a.eb new file mode 100644 index 0000000000000000000000000000000000000000..b0de70a04cacbab6d02876103b63e20fb2a161c6 --- /dev/null +++ b/Golden_Repo/w/Wannier90/Wannier90-3.1.0-intel-para-2022a.eb @@ -0,0 +1,32 @@ +easyblock = 'MakeCp' + +name = 'Wannier90' +version = '3.1.0' + +homepage = 'http://www.wannier.org' +description = """A tool for obtaining maximally-localised Wannier functions""" + +toolchain = {'name': 'intel-para', 'version': '2022a'} +toolchainopts = {'usempi': True} + +github_account = 'wannier-developers' +source_urls = [GITHUB_LOWER_SOURCE] +sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': SOURCELOWER_TAR_GZ}] +patches = ['Wannier90_3x_ignore_makeinc.patch'] +checksums = [ + '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz + '561c0d296e0e30b8bb303702cd6e41ded54c153d9b9e6cd9cab73858e5e2945e', # Wannier90_3x_ignore_makeinc.patch +] + +buildopts = 'all F90=$F90 MPIF90=$MPIF90 FCOPTS="$FFLAGS" LDOPTS="$FFLAGS" ' +buildopts += 'LIBDIR="$LAPACK_LIB_DIR" LIBS="$LIBLAPACK" ' +buildopts += 'COMMS=mpi' + +files_to_copy = [(['wannier90.x', 'postw90.x'], 'bin'), (['libwannier.a'], 'lib')] + +sanity_check_paths = { + 'files': ['bin/wannier90.x', 'bin/postw90.x', 'lib/libwannier.a'], + 'dirs': [] +} + +moduleclass = 'chem'