diff --git a/easybuild/easyconfigs/c/CP2K/CP2K-2025.2-foss-2025a-CUDA-12.8.0.eb b/easybuild/easyconfigs/c/CP2K/CP2K-2025.2-foss-2025a-CUDA-12.8.0.eb new file mode 100644 index 000000000000..292dba7ccd50 --- /dev/null +++ b/easybuild/easyconfigs/c/CP2K/CP2K-2025.2-foss-2025a-CUDA-12.8.0.eb @@ -0,0 +1,48 @@ +name = 'CP2K' +version = '2025.2' +versionsuffix = '-CUDA-%(cudaver)s' + +homepage = 'https://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': '2025a'} +toolchainopts = {'pic': True, 'openmp': True} + +source_urls = ['https://github.com/%(namelower)s/%(namelower)s/releases/download/v%(version)s'] +sources = [SOURCELOWER_TAR_BZ2] +checksums = ['c8392a4e123304644ec8d241443796277c6ed7ae977452317e779f3c387c2e19'] + +builddependencies = [ + ('flex', '2.6.4'), + ('Bison', '3.8.2'), +] + +dependencies = [ + ('CUDA', '12.8.0', '', SYSTEM), + ('Libint', '2.11.1', '-lmax-6-cp2k'), + ('libxc', '7.0.0'), + ('libvori', '220621'), + ('FFTW', '3.3.10'), + ('HDF5', '1.14.6'), + ('PLUMED', '2.9.4'), + ('SIRIUS', '7.8.0'), +] + +if ARCH == 'x86_64': + # LIBXSMM is not supported supported on ARM with GCC 12.2.0 and 12.3.0 + # see https://www.cp2k.org/dev:compiler_support + dependencies += [ + ('libxsmm', '1.17'), + ] + +type = 'psmp' + +sanity_check_paths = { + 'files': ['bin/%(namelower)s.psmp'], + 'dirs': ['data', 'tests'], +} + +moduleclass = 'chem'