diff --git a/Golden_Repo/c/CP2K/CP2K-2023.1-intel-para-2022a.eb b/Golden_Repo/c/CP2K/CP2K-2023.1-intel-para-2022a.eb new file mode 100644 index 0000000000000000000000000000000000000000..cebce40b1540661d2c823998d9651ce1535276e0 --- /dev/null +++ b/Golden_Repo/c/CP2K/CP2K-2023.1-intel-para-2022a.eb @@ -0,0 +1,98 @@ +name = 'CP2K' +version = '2023.1' + +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. + The default eigensolver is set to Scalapack. This setting can be overridden by specifiying + PREFERRED_DIAG_LIBRARY ELPA in the global section of the cp2k input. Note, that application-dependent + - in particular for small basis sizes - the use of the ELPA eigensolver library can cause dead-locks: + the program might be killed with a corresponding message from the MPI library ( parastation mpi) + or even hang (openmpi). The user is advised to check whether the particular application is prone to + deadlocks if ELPA is switched on. + The Libvori library for Voronoi integration and the BQB compressed volumetric trajectory data is included + (https://brehm-research.de/voronoi, https://brehm-research.de/bqb). + Tree-Monte-Carlo is disfunctional; this is the hybrid MPI/OpenMP version of CP2K. +""" + +toolchain = {'name': 'intel-para', 'version': '2022a'} +toolchainopts = {'pic': True, 'openmp': True} + +# which dbcsr_version +dbcsr_version = '2.5.0' +libvori_version = '-220621' +spglib_version = '1.16.2' +local_libvori_version = '-220621' + +sources = [ + 'cp2k/archive/v%(version)s.tar.gz', + 'dbcsr/archive/refs/tags/v%s.tar.gz' % dbcsr_version, + 'libvori%s.tar.gz' % local_libvori_version, + 'spglib-1.16.2.tar.gz', +] +source_urls = [ + 'https://github.com/cp2k/', + 'https://github.com/cp2k/', + 'https://www.brehm-research.de/files/', +] + +patches = [ + 'CP2K-2023.1_fftw3_lib.patch', + 'CP2K-2023.1_elpa.patch', + 'CP2K-2023.1_dbcsr.patch', +] + +checksums = [ + 'b837f3f8329e92b98959edfd198dc83447737098844a5102e19c83748af9ec2e', + '24138461cf0b347ab6df0fba192bca6a026f22c3f0bc29abdae2df9e830809ca', + '1cfa98c564814bddacf1c0e7f11582137d758668f6307e6eb392c72317984c14', + '5723789bee7371ebba91d78c729d2a608f198fad5e1c95eebe18fda9f2914ec8', + '1b7674b0046d329f9913ed99e92b53481e878a04a4856c817228d4816d0ea624', + '33c765f5e119541d943c0d9386059e1ef6f82ca1f2e9490adeca6b86656b5b2d', + 'c480c46d31290056079f6a9d5fa17454d34169d1a7850af22378dd794257c3b7' +] + +dependencies = [ + ('libxc', '5.2.3', '', ('intel-compilers', '2022.1.0')), + ('FFTW', '3.3.10', ''), + ('Libint', '2.7.2', '_cp2k_lmax5', ('intel-compilers', '2022.1.0')), + ('ELPA', '2022.11.001.rc1'), + ('libxsmm', '1.17', '', ('intel-compilers', '2022.1.0')), + ('PLUMED', '2.8.1'), +] + +builddependencies = [ + ('flex', '2.6.4'), + ('CMake', '3.23.1'), + ('Python', '3.10.4', '', ('GCCcore','11.3.0')), +] + +# Add PLUMED support +plumed = True + +# Disable CUDA +cuda = False + +# explicit unrolled loops up to __MAX_CONTR, 4 gives excessive compiler times +configopts = '-D__MAX_CONTR=3' + +# popt or psmp +type = 'psmp' + +# run tests separately (2 nodes of juwels approx 1 hour) +runtest = False + + +# additional DFLAGS +extradflags = '-D__MKL -D__LIBVORI -D__SPGLIB' + +# regression test reports failures +ignore_regtest_fails = False + +modextravars = { + 'CP2K_DATA_DIR': '%(installdir)s/data', +} + +moduleclass = 'chem'