diff --git a/s/Siesta/Siesta-4.1-b2-intel-2017a.eb b/s/Siesta/Siesta-4.1-b2-intel-2017a.eb new file mode 100644 index 00000000..55d3be12 --- /dev/null +++ b/s/Siesta/Siesta-4.1-b2-intel-2017a.eb @@ -0,0 +1,21 @@ +# !!! --include-easyblocks /apps/easybuild/python/easybuild/easyblocks/s/siesta.py !!! +easyblock = 'siesta' +name = 'Siesta' +version = '4.1-b2' + +homepage = 'http://departments.icmab.es/leem/siesta' +description = """SIESTA is both a method and its computer program implementation, to perform efficient electronic + structure calculations and ab initio molecular dynamics simulations of molecules and solids. This version si compiled + with OpenMP and MPI support.""" + +toolchain = {'name': 'intel', 'version': '2017a'} +toolchainopts = {'usempi': True, 'openmp': True} + +sources = [SOURCELOWER_TAR_GZ] +vl = version.split('-') +source_urls = ['https://launchpad.net/siesta/%s/%%(version)s/+download' % vl[0]] +checksums = ['6dd700aa79b0da39bbd3233c220d630f'] + +dependencies = [('netCDF-Fortran', '4.4.4')] + +moduleclass = 'phys'