mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
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new file: c/CP2K/CP2K-5.1.0-GCC-6.3.0-2.27.eb
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
This commit is contained in:
Lukáš Krupčík
parent
1b1ac453d1
commit
45a2e32f03
@ -8,7 +8,7 @@
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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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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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@ -16,9 +16,9 @@ description = """CP2K is a freely available (GPL) program, written in Fortran 95
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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 = SYSTEM
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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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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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@ -28,12 +28,12 @@ patches = [
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modextrapaths = {'PATH': 'exe/local'}
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dependencies = [
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('MPICH', '3.2.1', '', ('GCC', '6.3.0-2.27')),
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('imkl', '2017.1.132', '', ('iimpi', '2017a')),
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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', '3.9.1', '', True),
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('CMake', '3.16.2', '', True),
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]
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moduleclass = 'chem'
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43
c/CP2K/CP2K-7.1-intel-2017c.eb
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43
c/CP2K/CP2K-7.1-intel-2017c.eb
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@ -0,0 +1,43 @@
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# IT4Innovations 2020
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name = 'CP2K'
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version = '7.1'
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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': 'intel', 'version': '2017c'}
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toolchainopts = {'pic': True}
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source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s.0/']
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sources = [SOURCELOWER_TAR_BZ2]
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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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dependencies = [
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('Libint', '1.1.6'),
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# ('libxc', '4.3.4'),
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('libxsmm', '1.8.3'),
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('FFTW', '3.3.8'),
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('PLUMED', '2.4.2'),
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]
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builddependencies = [
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('flex', '2.6.4', '', True),
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('Bison', '3.0.4', '', True),
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]
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# values to use here are +1 those used for building Libint
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# see https://github.com/cp2k/cp2k/blob/master/cp2k/tools/hfx_tools/libint_tools/README_LIBINT
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extradflags = "-D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5"
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# regression test reports failures
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ignore_regtest_fails = True
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parallel = 1
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moduleclass = 'chem'
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45
c/CP2K/CP2K-7.1-intel-2020a.eb
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45
c/CP2K/CP2K-7.1-intel-2020a.eb
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# IT4Innovations 2020
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name = 'CP2K'
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version = '7.1'
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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': 'intel', 'version': '2020a'}
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toolchainopts = {'pic': True}
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source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s.0/']
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sources = [SOURCELOWER_TAR_BZ2]
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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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checksums = [
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'af803558e0a6b9e9d9ce8a3ab955ba32bacd179922455424e061c82c9fefa34b', # cp2k-6.1.tar.bz2
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'02475cbe24c8d4ba27037c826adf8a534cad634c3c4e02c21d743f5284516bda', # CP2K-2.4.0-fix_compile_date_lastsvn.patch
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]
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dependencies = [
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('Libint', '1.1.6'),
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('libxc', '4.3.4'),
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('libxsmm', '1.8.3'),
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('FFTW', '3.3.8'),
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('PLUMED', '2.4.0'),
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]
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builddependencies = [
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('flex', '2.6.4', '', True),
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('Bison', '3.0.5', '', True),
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]
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# values to use here are +1 those used for building Libint
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# see https://github.com/cp2k/cp2k/blob/master/cp2k/tools/hfx_tools/libint_tools/README_LIBINT
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extradflags = "-D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5"
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# regression test reports failures
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ignore_regtest_fails = True
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moduleclass = 'chem'
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22
g/GSL/GSL-2.5-intel-2020a.eb
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22
g/GSL/GSL-2.5-intel-2020a.eb
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# IT4Innovations 2020
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easyblock = 'ConfigureMake'
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name = 'GSL'
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version = '2.5'
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homepage = 'http://www.gnu.org/software/gsl/'
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description = """
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The GNU Scientific Library (GSL) is a numerical library for C and C++
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programmers. The library provides a wide range of mathematical routines
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such as random number generators, special functions and least-squares fitting.
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"""
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toolchain = {'name': 'intel', 'version': '2020a'}
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toolchainopts = {'unroll': True, 'pic': True}
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source_urls = [GNU_SOURCE]
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sources = [SOURCELOWER_TAR_GZ]
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moduleclass = 'numlib'
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28
h/HTSlib/HTSlib-1.9-intel-2020a.eb
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28
h/HTSlib/HTSlib-1.9-intel-2020a.eb
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# IT4Innovations 2020
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easyblock = 'ConfigureMake'
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name = 'HTSlib'
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version = '1.9'
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homepage = "http://www.htslib.org/"
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description = """ A C library for reading/writing high-throughput sequencing data.
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This package includes the utilities bgzip and tabix """
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toolchain = {'name': 'intel', 'version': '2020a'}
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source_urls = ['https://github.com/samtools/%(namelower)s/releases/download/%(version)s/']
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sources = [SOURCELOWER_TAR_BZ2]
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dependencies = [
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('zlib', '1.2.11', '', True),
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('bzip2', '1.0.6', '', True),
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('XZ', '5.2.4', '', True),
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]
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sanity_check_paths = {
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'files': ["bin/bgzip", "bin/tabix", "lib/libhts.%s" % SHLIB_EXT],
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'dirs': [],
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}
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moduleclass = 'bio'
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36
l/Libint/Libint-1.1.6-intel-2020a.eb
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36
l/Libint/Libint-1.1.6-intel-2020a.eb
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# IT4Innovations 2020
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name = 'Libint'
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version = '1.1.6'
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homepage = 'https://sourceforge.net/p/libint/'
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description = """Libint library is used to evaluate the traditional (electron repulsion) and certain novel two-body
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matrix elements (integrals) over Cartesian Gaussian functions used in modern atomic and molecular theory."""
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toolchain = {'name': 'intel', 'version': '2020a'}
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toolchainopts = {'pic': True}
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sources = ['release-%s.tar.gz' % '-'.join(version.split('.'))]
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source_urls = ['https://github.com/evaleev/libint/archive/']
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builddependencies = [
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('Autotools', '20180311', '', True)
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]
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preconfigopts = "aclocal -I lib/autoconf && libtoolize && autoconf && "
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configopts = "--enable-deriv --enable-r12"
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sanity_check_paths = {
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'files': [
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'include/lib%(x)s/lib%(x)s.h' %
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{
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'x': x} for x in [
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'deriv', 'int', 'r12']] + [
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'include/libint/hrr_header.h', 'include/libint/vrr_header.h'] + [
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'lib/lib%s.%s' %
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(x, y) for x in [
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'deriv', 'int', 'r12'] for y in [
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'a', SHLIB_EXT]], 'dirs': [], }
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moduleclass = 'chem'
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32
l/libxsmm/libxsmm-1.8.3-intel-2020a.eb
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32
l/libxsmm/libxsmm-1.8.3-intel-2020a.eb
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# IT4Innovatios 2019
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easyblock = 'ConfigureMake'
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name = 'libxsmm'
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version = '1.8.3'
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homepage = 'https://github.com/hfp/libxsmm'
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description = """LIBXSMM is a library for small dense and small sparse matrix-matrix multiplications
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targeting Intel Architecture (x86)."""
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toolchain = {'name': 'intel', 'version': '2020a'}
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sources = ['%(version)s.tar.gz']
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source_urls = ['https://github.com/hfp/libxsmm/archive/']
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# install both static and dynamic version
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installopts = ['PREFIX=%(installdir)s', 'PREFIX=%(installdir)s STATIC=0']
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skipsteps = ['configure']
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maxparallel = 1
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sanity_check_paths = {
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'files': [
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'bin/libxsmm_gemm_generator',
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'include/libxsmm.h',
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'lib/libxsmm.a',
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'lib/libxsmm.%s' %
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SHLIB_EXT],
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'dirs': ['share']}
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moduleclass = 'math'
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@ -1,4 +1,4 @@
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# IT4Innovations 2018
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# IT4Innovations 2020
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easyblock = 'PythonPackage'
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@ -15,7 +15,7 @@ source_urls = [PYPI_SOURCE]
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sources = [SOURCE_TAR_GZ]
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dependencies = [
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('OpenMPI', '2.0.2', '', ('GCC', '6.3.0-2.27')),
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('OpenMPI', '3.1.5', '', ('GCCcore', '8.3.0')),
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]
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sanity_check_paths = {
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46
p/PLUMED/PLUMED-2.4.2-intel-2020a.eb
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46
p/PLUMED/PLUMED-2.4.2-intel-2020a.eb
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# IT4Innovations 2020
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easyblock = 'ConfigureMake'
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name = 'PLUMED'
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version = '2.4.2'
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homepage = 'http://www.plumed-code.org'
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description = """PLUMED is an open source library for free energy calculations in molecular systems which
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works together with some of the most popular molecular dynamics engines. Free energy calculations can be
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performed as a function of many order parameters with a particular focus on biological problems, using
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state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD.
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The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.
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"""
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toolchain = {'name': 'intel', 'version': '2020a'}
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toolchainopts = {'usempi': 'True'}
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source_urls = ['https://github.com/plumed/plumed2/archive/']
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sources = ['v%(version)s.tar.gz']
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dependencies = [
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('zlib', '1.2.11', '', True),
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('GSL', '2.5'),
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('libmatheval', '1.1.11', '', True),
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]
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preconfigopts = 'env FC=$MPIF90 LIBS="$LIBLAPACK $LIBS" '
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configopts = ' --exec-prefix=%(installdir)s --enable-gsl'
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prebuildopts = 'source sourceme.sh && '
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sanity_check_paths = {
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'files': [
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'bin/plumed',
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'lib/libplumedKernel.%s' %
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SHLIB_EXT,
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'lib/libplumed.%s' %
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SHLIB_EXT],
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'dirs': ['lib/plumed']}
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modextrapaths = {
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'PLUMED_KERNEL': 'lib/libplumedKernel.%s' % SHLIB_EXT,
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'PLUMED_ROOT': 'lib/plumed',
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}
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moduleclass = 'chem'
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@ -14,7 +14,7 @@ source_urls = ['https://github.com/andyrimmer/Platypus/archive']
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sources = ['master.tar.gz']
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dependencies = [
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('HTSlib', '1.8', '', ['intel', '2017a']),
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('HTSlib', '1.9', '', ['intel', '2020a']),
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('Cython', '0.27.3'),
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]
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