diff --git a/e/ELPA/ELPA-2018.11.001-intel-2017c.eb b/e/ELPA/ELPA-2018.11.001-intel-2017c.eb new file mode 100644 index 00000000..c8cf41ca --- /dev/null +++ b/e/ELPA/ELPA-2018.11.001-intel-2017c.eb @@ -0,0 +1,20 @@ +# IT4Innovations 2019 + +name = 'ELPA' +version = '2018.11.001' + +homepage = 'http://elpa.rzg.mpg.de' +description = """Eigenvalue SoLvers for Petaflop-Applications .""" + +toolchain = {'name': 'intel', 'version': '2017c'} +toolchainopts = {'openmp': True, 'usempi': True} + +source_urls = ['http://elpa.mpcdf.mpg.de/html/Releases/%(version)s/'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['cc27fe8ba46ce6e6faa8aea02c8c9983052f8e73a00cfea38abf7613cb1e1b16'] + +builddependencies = [ + ('Autotools', '20180311', '', True), +] + +moduleclass = 'math' diff --git a/l/libxc/libxc-4.3.4-intel-2017c.eb b/l/libxc/libxc-4.3.4-intel-2017c.eb new file mode 100644 index 00000000..d4190190 --- /dev/null +++ b/l/libxc/libxc-4.3.4-intel-2017c.eb @@ -0,0 +1,51 @@ +# IT4Innovations 2019 + +easyblock = 'CMakeMake' + +name = 'libxc' +version = '4.3.4' + +homepage = 'http://www.tddft.org/programs/octopus/wiki/index.php/Libxc' +description = """Libxc is a library of exchange-correlation functionals for density-functional theory. + The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals.""" + +toolchain = {'name': 'intel', 'version': '2017c'} + +source_urls = ['http://www.tddft.org/programs/octopus/down.php?file=libxc/%(version)s/'] +sources = [SOURCE_TAR_GZ] +patches = ['libxc-%(version)s_rename-F03.patch'] +checksums = [ + 'a8ee37ddc5079339854bd313272856c9d41a27802472ee9ae44b58ee9a298337', # libxc-4.3.4.tar.gz + 'e494be3ca2026998f2dd7c6b03a4e662f204fd3d963271e588f9f0d5739e76b5', # libxc-4.3.4_rename-F03.patch +] + +builddependencies = [ + ('CMake', '3.14.1', '', True), + ('Perl', '5.28.1', '', ('GCC', '6.3.0-2.27')), +] + +separate_build_dir = True + +# rename *.F03 source file since Intel Fortran compiler doesn't like that extension +# also requires patch file to rename file in CMakeLists.txt and src/Makefile.in +preconfigopts = "mv ../libxc-%(version)s/src/libxc_master.F03 ../libxc-%(version)s/src/libxc_master_F03.F90 && " + +common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_FORTRAN03=ON -DENABLE_XHOST=OFF" + +# perform iterative build to get both static and shared libraries +configopts = [ + common_configopts + ' -DBUILD_SHARED_LIBS=OFF', + common_configopts + ' -DBUILD_SHARED_LIBS=ON', +] + +parallel = 1 + +runtest = 'test' + +sanity_check_paths = { + 'files': ['bin/xc-info', 'bin/xc-threshold'] + + ['lib/libxc%s.%s' % (x, y) for x in ['', 'f03', 'f90'] for y in ['a', SHLIB_EXT]], + 'dirs': ['include', 'lib/pkgconfig', 'share/cmake/Libxc'], +} + +moduleclass = 'chem' diff --git a/q/QuantumESPRESSO/QuantumESPRESSO-6.4.1-intel-2017c.eb b/q/QuantumESPRESSO/QuantumESPRESSO-6.4.1-intel-2017c.eb new file mode 100644 index 00000000..53e3408d --- /dev/null +++ b/q/QuantumESPRESSO/QuantumESPRESSO-6.4.1-intel-2017c.eb @@ -0,0 +1,44 @@ +# IT4Innovations 2019 + +name = 'QuantumESPRESSO' +version = '6.4.1' + +homepage = 'https://www.quantum-espresso.org' +description = """Quantum ESPRESSO is an integrated suite of computer codes + for electronic-structure calculations and materials modeling at the nanoscale. + It is based on density-functional theory, plane waves, and pseudopotentials + (both norm-conserving and ultrasoft). +""" + +toolchain = {'name': 'intel', 'version': '2017c'} +toolchainopts = {'usempi': True, 'openmp': True} + +source_urls = [ + 'https://github.com/QEF/q-e/releases/download/qe-%(version)s/', + 'https://github.com/wannier-developers/wannier90/archive/' +] +sources = [ + 'qe-%(version)s_release_pack.tgz', + {'filename': 'wannier90-3.0.0.tar.gz', 'download_filename': 'v3.0.0.tar.gz'}, +] +patches = [('backports-%(version)s.diff', 'qe-%(version)s')] +checksums = [ + 'a9b19cf620656d89a83c1abdf87fbfd66a7d011e6153fa6db2dc207bf25f138a', # qe-6.4.1_release_pack.tgz + 'f196e441dcd7b67159a1d09d2d7de2893b011a9f03aab6b30c4703ecbf20fe5b', # wannier90-3.0.0.tar.gz + 'f49c9c9300f25364275e6f38f39125769c2ff7d384bd1cf12e75c6d1ea88c554', # backports-6.4.1.diff +] + +dependencies = [ + ('HDF5', '1.10.5'), + ('ELPA', '2018.11.001'), + ('libxc', '4.3.4'), +] + +# The third party packages should be installed separately and added as +# dependencies. The exception is w90, which is force built +buildopts = 'all gwl xspectra couple epw w90' + +# parallel build tends to fail +parallel = 1 + +moduleclass = 'chem'