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new file: a/ABINIT/ABINIT-9.2.1-intel-2018a.eb
new file: n/netCDF-Fortran/netCDF-Fortran-4.5.2-foss-2018a.eb new file: n/netCDF/netCDF-4.7.3-foss-2018a.eb deleted: a/ABINIT/ABINIT-9.2.1-foss-2020a.eb deleted: a/ABINIT/ABINIT-9.2.1-intel-2020a.eb
This commit is contained in:
Lukáš Krupčík
parent
665a5417db
commit
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# IT4Innovations 2020
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# LK
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#
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easyblock = 'ConfigureMake'
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name = 'ABINIT'
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version = '9.2.1'
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homepage = 'https://www.abinit.org/'
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description = """ABINIT is a package whose main program allows one to find the total energy,
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charge density and electronic structure of systems made of electrons and nuclei (molecules
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and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a
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planewave or wavelet basis."""
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toolchain = {'name': 'foss', 'version': '2020a'}
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toolchainopts = {'usempi': True, 'pic': True}
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source_urls = ['https://www.abinit.org/sites/default/files/packages/']
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['4aa2deaeec385ff1624669a59768e1a6655f6367f8f109e69944244e000142a0']
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dependencies = [
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('libxc', '4.3.4'),
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('netCDF-Fortran', '4.5.2'),
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]
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# Ensure MPI.
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configopts = '--with-mpi="yes" --enable-openmp="no" --enable-mpi-io --enable-mpi-inplace '
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# BLAS/Lapack
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configopts += '--with-linalg-flavor="openblas" LINALG_LIBS="-L${EBROOTOPENBLAS}/lib -lopenblas" '
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# FFTW3 support
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configopts += '--with-fft-flavor=fftw3 FFTW3_LIBS="-L${EBROOTFFTW} -lfftw3f -lfftw3" '
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# libxc support
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configopts += '--with-libxc=${EBROOTLIBXC} '
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# hdf5/netcdf4.
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configopts += 'with_netcdf="${EBROOTNETCDF}" '
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configopts += 'with_netcdf_fortran="${EBROOTNETCDFMINFORTRAN}" '
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configopts += 'with_hdf5="${EBROOTHDF5}" '
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# make sure --free-line-length-none is added to FCFLAGS
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configopts += 'FCFLAGS="${FCFLAGS} --free-line-length-none" '
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# `make check` is just executing some basic unit tests.
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# In principle, one should run `make tests_v1`` to have some basic validation
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# but it seems it's not possible to execute abinit at the end of the build
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# due to missing dynamic libs (e.g. libxc)
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runtest = "check"
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sanity_check_paths = {
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'files': ['bin/%s' % x for x in ['abinit', 'aim', 'cut3d', 'conducti', 'mrgddb', 'mrgscr', 'optic']],
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'dirs': ['lib/pkgconfig'],
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}
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moduleclass = 'chem'
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60
a/ABINIT/ABINIT-9.2.1-intel-2018a.eb
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60
a/ABINIT/ABINIT-9.2.1-intel-2018a.eb
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# IT4Innovations 2020
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# LK
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easyblock = 'ConfigureMake'
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name = 'ABINIT'
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version = '9.2.1'
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versionsuffix = '-internal'
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homepage = 'https://www.abinit.org/'
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description = """ABINIT is a package whose main program allows one to find the total energy,
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charge density and electronic structure of systems made of electrons and nuclei (molecules
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and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a
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planewave or wavelet basis."""
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toolchain = {'name': 'intel', 'version': '2018a'}
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toolchainopts = {'usempi': True, 'pic': True}
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source_urls = ['https://www.abinit.org/sites/default/files/packages/']
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['4aa2deaeec385ff1624669a59768e1a6655f6367f8f109e69944244e000142a0']
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# internal build dependencies
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preconfigopts = "./configure && fallbacks/build-abinit-fallbacks.sh &&"
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# Ensure MPI with intel wrappers.
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configopts = '--with-mpi --enable-mpi-io --enable-mpi-inplace '
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configopts += ' FC="mpiifort" CC="mpiicc" CXX="mpiicpc" '
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# BLAS/Lapack from MKL
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configopts += '--with-linalg-flavor=mkl '
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# FFTW from MKL
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configopts += '--with-fft-flavor=dfti '
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# libxc support
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configopts += 'with_libxc=%(builddir)s/abinit-9.2.1/fallbacks/install_fb/intel/18.0/libxc/4.3.4 '
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# hdf5/netcdf4.
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configopts += 'with_hdf5=%(builddir)s/abinit-9.2.1/fallbacks/install_fb/intel/18.0/hdf5/1.10.6 '
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configopts += 'with_netcdf=%(builddir)s/abinit-9.2.1/fallbacks/install_fb/intel/18.0/netcdf4/4.6.3 '
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configopts += 'with_netcdf_fortran=%(builddir)s/abinit-9.2.1/fallbacks/install_fb/intel/18.0/netcdf4_fortran/4.5.2 '
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# other dependencies
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configopts += 'with_xmlf90=%(builddir)s/abinit-9.2.1/fallbacks/install_fb/intel/18.0/xmlf90/1.5.3.1 '
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configopts += 'with_libpsml=%(builddir)s/abinit-9.2.1/fallbacks/install_fb/intel/18.0/libpsml/1.1.7 '
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# abinit must be run under mpirun with Intel MPI included in intel/2020a
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pretestopts = "sed -i 's@./abinit testin@mpirun -np 1 ./abinit testin@g' Makefile && "
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# 'make check' is just executing some basic unit tests.
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# Also running 'make tests_v1' to have some basic validation
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runtest = "check && make test_v1"
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sanity_check_paths = {
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'files': ['bin/%s' % x for x in ['abinit', 'aim', 'cut3d', 'conducti', 'mrgddb', 'mrgscr', 'optic']],
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'dirs': ['lib/pkgconfig'],
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}
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moduleclass = 'chem'
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@ -1,48 +0,0 @@
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# IT4Innovations 2020
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# LK
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easyblock = 'ConfigureMake'
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name = 'ABINIT'
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version = '9.2.1'
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homepage = 'https://www.abinit.org/'
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description = """ABINIT is a package whose main program allows one to find the total energy,
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charge density and electronic structure of systems made of electrons and nuclei (molecules
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and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a
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planewave or wavelet basis."""
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toolchain = {'name': 'intel', 'version': '2020a'}
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toolchainopts = {'usempi': True, 'pic': True}
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source_urls = ['https://www.%(namelower)s.org/sites/default/files/packages/']
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['4aa2deaeec385ff1624669a59768e1a6655f6367f8f109e69944244e000142a0']
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builddependencies = [
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('Python', '3.8.2', '', ('GCCcore', '9.3.0')),
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]
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dependencies = [
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('libxc', '4.3.4'),
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('netCDF-Fortran', '4.5.2'),
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]
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# Ensure MPI with intel wrappers.
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configopts = '--with-mpi --enable-openmp="yes" --enable-mpi-io --enable-mpi-inplace '
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configopts += 'FC="mpiifort" CC="mpiicc" CXX="mpiicpc" '
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configopts += '--with-linalg-flavor=mkl --with-fft-flavor=dfti '
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configopts += '--with-libxc=${EBROOTLIBXC} with_netcdf="${EBROOTNETCDF}" '
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configopts += 'with_netcdf_fortran="${EBROOTNETCDFMINFORTRAN}" with_hdf5="${EBROOTHDF5}" '
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# abinit must be run under mpirun with Intel MPI included in intel/2020a
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pretestopts = "sed -i 's@./%(namelower)s testin@mpirun -np 1 ./%(namelower)s testin@g' Makefile && "
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# 'make check' is just executing some basic unit tests.
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# Also running 'make tests_v1' to have some basic validation
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runtest = "check && make test_v1"
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sanity_check_paths = {
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'files': ['bin/%(namelower)s', 'bin/aim', 'bin/cut3d', 'bin/conducti', 'bin/mrgddb', 'bin/mrgscr', 'bin/optic'],
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'dirs': ['lib/pkgconfig'],
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}
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moduleclass = 'chem'
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27
n/netCDF-Fortran/netCDF-Fortran-4.5.2-foss-2018a.eb
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27
n/netCDF-Fortran/netCDF-Fortran-4.5.2-foss-2018a.eb
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# IT4Innovations 2020
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# LK
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name = 'netCDF-Fortran'
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version = '4.5.2'
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homepage = 'https://www.unidata.ucar.edu/software/netcdf/'
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description = """NetCDF (network Common Data Form) is a set of software libraries
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and machine-independent data formats that support the creation, access, and sharing of array-oriented
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scientific data."""
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toolchain = {'name': 'foss', 'version': '2018a'}
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toolchainopts = {'pic': True, 'usempi': True}
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source_urls = ['https://github.com/Unidata/netcdf-fortran/archive/']
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sources = ['v%(version)s.tar.gz']
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builddependencies = [
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('M4', '1.4.18'),
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]
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dependencies = [('netCDF', '4.7.3')]
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# (too) parallel build fails, but single-core build is fairly quick anyway (~1min)
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parallel = 1
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moduleclass = 'data'
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36
n/netCDF/netCDF-4.7.3-foss-2018a.eb
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36
n/netCDF/netCDF-4.7.3-foss-2018a.eb
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# IT4Innovations 2020
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name = 'netCDF'
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version = '4.7.3'
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homepage = 'http://www.unidata.ucar.edu/software/netcdf/'
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description = """NetCDF (network Common Data Form) is a set of software libraries
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and machine-independent data formats that support the creation, access, and sharing of array-oriented
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scientific data."""
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toolchain = {'name': 'intel', 'version': '2020a'}
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toolchainopts = {'pic': True, 'usempi': True}
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sources = ['v%(version)s.tar.gz']
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source_urls = [
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'https://github.com/Unidata/netcdf-c/archive/'
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]
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dependencies = [
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('HDF5', '1.10.6', '', ('iimpi', '2020a')),
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('cURL', '7.69.1'),
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('Szip', '2.1.1'),
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]
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builddependencies = [
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('CMake', '3.16.4'),
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('Doxygen', '1.8.17'),
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]
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# make sure both static and shared libs are built
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configopts = [
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"-DBUILD_SHARED_LIBS=OFF ",
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"-DBUILD_SHARED_LIBS=ON ",
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]
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moduleclass = 'data'
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