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new file: c/CP2K/CP2K-7.1-intel-2017c.eb new file: c/CP2K/CP2K-7.1-intel-2020a.eb new file: g/GSL/GSL-2.5-intel-2020a.eb new file: h/HTSlib/HTSlib-1.9-intel-2020a.eb new file: l/Libint/Libint-1.1.6-intel-2020a.eb new file: l/libxsmm/libxsmm-1.8.3-intel-2020a.eb modified: m/mpi4py/mpi4py-3.0.0-Py-2.7.eb new file: p/PLUMED/PLUMED-2.4.2-intel-2020a.eb modified: p/Platypus/Platypus-20170509-Py-2.7.eb deleted: c/CP2K/CP2K-5.1.eb
40 lines
1.4 KiB
Plaintext
40 lines
1.4 KiB
Plaintext
# IT4Innovations 2017
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#
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# Manual installation! Only for generating modulfile. RT#11533
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#
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# easybuild@srv1:/apps/all/CP2K/5.1/tools/toolchain$ ./install_cp2k_toolchain.sh --install-all --mpi-mode=mpich --math-mode=mkl --enable-omp=no --with-local_binutils=system --with-mkl=system --with-gcc=system --with-mpich=system --with-local_binutils=system --with-make=system --with-cmake=system
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# cp /apps/all/CP2K/5.1/tools/toolchain/install/arch/*
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# source /apps/all/CP2K/5.1/tools/toolchain/install/setup
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# make -j 28 ARCH=local VERSION="popt"
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#
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name = 'CP2K'
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version = '5.1.0'
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homepage = 'http://www.cp2k.org/'
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description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
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simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different
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methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
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classical pair and many-body potentials. """
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toolchain = {'name': 'GCC', 'version': '6.3.0-2.27'}
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source_urls = ['https://github.com/cp2k/cp2k/archive/']
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sources = ['v%(version)s.tar.gz']
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patches = [
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'CP2K-2.4.0-fix_local_compile_date_lastsvn.patch',
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]
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modextrapaths = {'PATH': 'exe/local'}
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dependencies = [
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('MPICH', '3.2.1'),
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('mkl', '2020.0.166', '', True),
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]
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builddependencies = [
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('CMake', '3.16.2', '', True),
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]
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moduleclass = 'chem'
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