diff --git a/a/ABINIT/ABINIT-8.6.1-intel-2017a.eb b/a/ABINIT/ABINIT-8.6.1-intel-2017a.eb new file mode 100644 index 00000000..d5d5d41e --- /dev/null +++ b/a/ABINIT/ABINIT-8.6.1-intel-2017a.eb @@ -0,0 +1,32 @@ +easyblock = 'ConfigureMake' + +name = 'ABINIT' +version = '8.6.1' + +homepage = 'http://www.abinit.org/' +description = """ABINIT is a package whose main program allows one to find the total energy, charge density and + electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional + Theory (DFT), using pseudopotentials and a planewave or wavelet basis.""" + +toolchain = {'name': 'intel', 'version': '2017a'} + +source_urls = ['https://www.abinit.org/sites/default/files/packages/'] +sources = [SOURCELOWER_TAR_GZ] + +configopts = "--with-mpi-prefix=$EBROOTIMPI/intel64 --with-dft=flavor='libxc' " +configopts += '--with-netcdf-incs="-I$EBROOTNETCDF/include -I$EBROOTNETCDFMINFORTRAN/include" ' +configopts += '--with-netcdf-libs="-L$EBROOTNETCDF/lib -lnetcdf -L$EBROOTNETCDFMINFORTRAN/lib -lnetcdff" ' +configopts += '--with-libxc-incs="-I$EBROOTLIBXC/include" --with-libxc-libs="-L$EBROOTLIBXC/lib -lxc" ' + +dependencies = [ + ('libxc', '4.0.1'), + ('netCDF', '4.4.1.1'), + ('netCDF-Fortran', '4.4.4'), +] + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in ['abinit', 'aim', 'cut3d', 'conducti', 'mrgddb', 'mrgscr', 'optic']], + 'dirs': ['lib/pkgconfig'], +} + +moduleclass = 'chem'