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modified: c/CP2K/CP2K-5.1-intel-2017a-test.eb new file: c/CP2K/CP2K-5.1.eb new file: c/cURL/cURL-7.56.1.eb new file: e/ELPA/ELPA-2017.05.002-foss-2017a.eb new file: e/expat/expat-2.2.5.eb new file: g/git/git-2.14.1-GCC-7.1.0-2.28.eb new file: g/gzip/gzip-1.8.eb modified: l/libxsmm/libxsmm-1.7.1-GCC-6.3.0-2.27.eb new file: t/tmux/tmux-2.6.eb deleted: c/CP2K/CP2K-5.1-intel-2017a-test2.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-binutils=system --with-mkl=system --with-gcc=system --with-mpich=system --with-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'
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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': 'dummy', 'version': ''}
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sources = [SOURCELOWER_TAR_BZ2]
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source_urls = [SOURCEFORGE_SOURCE]
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patches = [
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'CP2K-2.4.0-fix_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', '-snapshot-20160419-2.25', ('GCC', '5.3.1')),
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('imkl', '2017.1.132', '', ('iimpi', '2017a')),
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]
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builddependencies = [
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('CMake', '3.9.1', '', True),
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]
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moduleclass = 'chem'
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