# IT4Innovations 2017 name = 'CP2K' version = '5.1' versionsuffix = '-test' homepage = 'http://www.cp2k.org/' description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials. """ toolchain = {'name': 'foss', 'version': '2017a'} toolchainopts = {'pic': True} sources = [SOURCELOWER_TAR_BZ2] source_urls = [SOURCEFORGE_SOURCE] patches = [ 'CP2K-2.4.0-fix_local_compile_date_lastsvn.patch', ] # everything have to be with same toolchain! dependencies = [ ('Libint', '1.1.6', '', ('GCC', '6.3.0-2.27')), ('libxc', '3.0.0', '', ('GCC', '6.3.0-2.27')), ('libxsmm', '1.7.1', '', ('GCC', '6.3.0-2.27')), ('libsmm', '2015-11-10', '', True), ] builddependencies = [ ('flex', '2.6.4', '', True), ('Bison', '3.0.4', '', True), ] # don't use parallel make, results in local_compilation failure # because Fortran module files aren't created before they are needed #parallel = 1 # regression test reports failures ignore_regtest_fails = True #plumed = True moduleclass = 'chem'