From 14b05e2253d4b4b9bb1cbfcdc350f394738e9f2c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Luk=C3=A1=C5=A1=20Krup=C4=8D=C3=ADk?= Date: Mon, 9 Nov 2020 09:08:59 +0100 Subject: [PATCH] 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 --- a/ABINIT/ABINIT-9.2.1-foss-2020a.eb | 58 ------------------ a/ABINIT/ABINIT-9.2.1-intel-2018a.eb | 60 +++++++++++++++++++ a/ABINIT/ABINIT-9.2.1-intel-2020a.eb | 48 --------------- .../netCDF-Fortran-4.5.2-foss-2018a.eb | 27 +++++++++ n/netCDF/netCDF-4.7.3-foss-2018a.eb | 36 +++++++++++ 5 files changed, 123 insertions(+), 106 deletions(-) delete mode 100644 a/ABINIT/ABINIT-9.2.1-foss-2020a.eb create mode 100644 a/ABINIT/ABINIT-9.2.1-intel-2018a.eb delete mode 100644 a/ABINIT/ABINIT-9.2.1-intel-2020a.eb create mode 100644 n/netCDF-Fortran/netCDF-Fortran-4.5.2-foss-2018a.eb create mode 100644 n/netCDF/netCDF-4.7.3-foss-2018a.eb diff --git a/a/ABINIT/ABINIT-9.2.1-foss-2020a.eb b/a/ABINIT/ABINIT-9.2.1-foss-2020a.eb deleted file mode 100644 index 6ee59917..00000000 --- a/a/ABINIT/ABINIT-9.2.1-foss-2020a.eb +++ /dev/null @@ -1,58 +0,0 @@ -# IT4Innovations 2020 -# LK -# -easyblock = 'ConfigureMake' - -name = 'ABINIT' -version = '9.2.1' - -homepage = 'https://www.abinit.org/' -description = """ABINIT is a package whose main program allows one to find the total energy, - charge density and electronic structure of systems made of electrons and nuclei (molecules - and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a - planewave or wavelet basis.""" - -toolchain = {'name': 'foss', 'version': '2020a'} -toolchainopts = {'usempi': True, 'pic': True} - -source_urls = ['https://www.abinit.org/sites/default/files/packages/'] -sources = [SOURCELOWER_TAR_GZ] -checksums = ['4aa2deaeec385ff1624669a59768e1a6655f6367f8f109e69944244e000142a0'] - -dependencies = [ - ('libxc', '4.3.4'), - ('netCDF-Fortran', '4.5.2'), -] - -# Ensure MPI. -configopts = '--with-mpi="yes" --enable-openmp="no" --enable-mpi-io --enable-mpi-inplace ' - -# BLAS/Lapack -configopts += '--with-linalg-flavor="openblas" LINALG_LIBS="-L${EBROOTOPENBLAS}/lib -lopenblas" ' - -# FFTW3 support -configopts += '--with-fft-flavor=fftw3 FFTW3_LIBS="-L${EBROOTFFTW} -lfftw3f -lfftw3" ' - -# libxc support -configopts += '--with-libxc=${EBROOTLIBXC} ' - -# hdf5/netcdf4. -configopts += 'with_netcdf="${EBROOTNETCDF}" ' -configopts += 'with_netcdf_fortran="${EBROOTNETCDFMINFORTRAN}" ' -configopts += 'with_hdf5="${EBROOTHDF5}" ' - -# make sure --free-line-length-none is added to FCFLAGS -configopts += 'FCFLAGS="${FCFLAGS} --free-line-length-none" ' - -# `make check` is just executing some basic unit tests. -# In principle, one should run `make tests_v1`` to have some basic validation -# but it seems it's not possible to execute abinit at the end of the build -# due to missing dynamic libs (e.g. libxc) -runtest = "check" - -sanity_check_paths = { - 'files': ['bin/%s' % x for x in ['abinit', 'aim', 'cut3d', 'conducti', 'mrgddb', 'mrgscr', 'optic']], - 'dirs': ['lib/pkgconfig'], -} - -moduleclass = 'chem' diff --git a/a/ABINIT/ABINIT-9.2.1-intel-2018a.eb b/a/ABINIT/ABINIT-9.2.1-intel-2018a.eb new file mode 100644 index 00000000..97e6f21b --- /dev/null +++ b/a/ABINIT/ABINIT-9.2.1-intel-2018a.eb @@ -0,0 +1,60 @@ +# IT4Innovations 2020 +# LK + +easyblock = 'ConfigureMake' + +name = 'ABINIT' +version = '9.2.1' +versionsuffix = '-internal' + +homepage = 'https://www.abinit.org/' +description = """ABINIT is a package whose main program allows one to find the total energy, + charge density and electronic structure of systems made of electrons and nuclei (molecules + and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a + planewave or wavelet basis.""" + +toolchain = {'name': 'intel', 'version': '2018a'} +toolchainopts = {'usempi': True, 'pic': True} + +source_urls = ['https://www.abinit.org/sites/default/files/packages/'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['4aa2deaeec385ff1624669a59768e1a6655f6367f8f109e69944244e000142a0'] + +# internal build dependencies +preconfigopts = "./configure && fallbacks/build-abinit-fallbacks.sh &&" + +# Ensure MPI with intel wrappers. +configopts = '--with-mpi --enable-mpi-io --enable-mpi-inplace ' +configopts += ' FC="mpiifort" CC="mpiicc" CXX="mpiicpc" ' + +# BLAS/Lapack from MKL +configopts += '--with-linalg-flavor=mkl ' + +# FFTW from MKL +configopts += '--with-fft-flavor=dfti ' + +# libxc support +configopts += 'with_libxc=%(builddir)s/abinit-9.2.1/fallbacks/install_fb/intel/18.0/libxc/4.3.4 ' + +# hdf5/netcdf4. +configopts += 'with_hdf5=%(builddir)s/abinit-9.2.1/fallbacks/install_fb/intel/18.0/hdf5/1.10.6 ' +configopts += 'with_netcdf=%(builddir)s/abinit-9.2.1/fallbacks/install_fb/intel/18.0/netcdf4/4.6.3 ' +configopts += 'with_netcdf_fortran=%(builddir)s/abinit-9.2.1/fallbacks/install_fb/intel/18.0/netcdf4_fortran/4.5.2 ' + +# other dependencies +configopts += 'with_xmlf90=%(builddir)s/abinit-9.2.1/fallbacks/install_fb/intel/18.0/xmlf90/1.5.3.1 ' +configopts += 'with_libpsml=%(builddir)s/abinit-9.2.1/fallbacks/install_fb/intel/18.0/libpsml/1.1.7 ' + +# abinit must be run under mpirun with Intel MPI included in intel/2020a +pretestopts = "sed -i 's@./abinit testin@mpirun -np 1 ./abinit testin@g' Makefile && " + +# 'make check' is just executing some basic unit tests. +# Also running 'make tests_v1' to have some basic validation +runtest = "check && make test_v1" + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in ['abinit', 'aim', 'cut3d', 'conducti', 'mrgddb', 'mrgscr', 'optic']], + 'dirs': ['lib/pkgconfig'], +} + +moduleclass = 'chem' diff --git a/a/ABINIT/ABINIT-9.2.1-intel-2020a.eb b/a/ABINIT/ABINIT-9.2.1-intel-2020a.eb deleted file mode 100644 index 9a681435..00000000 --- a/a/ABINIT/ABINIT-9.2.1-intel-2020a.eb +++ /dev/null @@ -1,48 +0,0 @@ -# IT4Innovations 2020 -# LK - -easyblock = 'ConfigureMake' - -name = 'ABINIT' -version = '9.2.1' - -homepage = 'https://www.abinit.org/' -description = """ABINIT is a package whose main program allows one to find the total energy, - charge density and electronic structure of systems made of electrons and nuclei (molecules - and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a - planewave or wavelet basis.""" - -toolchain = {'name': 'intel', 'version': '2020a'} -toolchainopts = {'usempi': True, 'pic': True} - -source_urls = ['https://www.%(namelower)s.org/sites/default/files/packages/'] -sources = [SOURCELOWER_TAR_GZ] -checksums = ['4aa2deaeec385ff1624669a59768e1a6655f6367f8f109e69944244e000142a0'] - -builddependencies = [ - ('Python', '3.8.2', '', ('GCCcore', '9.3.0')), -] -dependencies = [ - ('libxc', '4.3.4'), - ('netCDF-Fortran', '4.5.2'), -] - -# Ensure MPI with intel wrappers. -configopts = '--with-mpi --enable-openmp="yes" --enable-mpi-io --enable-mpi-inplace ' -configopts += 'FC="mpiifort" CC="mpiicc" CXX="mpiicpc" ' -configopts += '--with-linalg-flavor=mkl --with-fft-flavor=dfti ' -configopts += '--with-libxc=${EBROOTLIBXC} with_netcdf="${EBROOTNETCDF}" ' -configopts += 'with_netcdf_fortran="${EBROOTNETCDFMINFORTRAN}" with_hdf5="${EBROOTHDF5}" ' - -# abinit must be run under mpirun with Intel MPI included in intel/2020a -pretestopts = "sed -i 's@./%(namelower)s testin@mpirun -np 1 ./%(namelower)s testin@g' Makefile && " -# 'make check' is just executing some basic unit tests. -# Also running 'make tests_v1' to have some basic validation -runtest = "check && make test_v1" - -sanity_check_paths = { - 'files': ['bin/%(namelower)s', 'bin/aim', 'bin/cut3d', 'bin/conducti', 'bin/mrgddb', 'bin/mrgscr', 'bin/optic'], - 'dirs': ['lib/pkgconfig'], -} - -moduleclass = 'chem' diff --git a/n/netCDF-Fortran/netCDF-Fortran-4.5.2-foss-2018a.eb b/n/netCDF-Fortran/netCDF-Fortran-4.5.2-foss-2018a.eb new file mode 100644 index 00000000..5c73e58d --- /dev/null +++ b/n/netCDF-Fortran/netCDF-Fortran-4.5.2-foss-2018a.eb @@ -0,0 +1,27 @@ +# IT4Innovations 2020 +# LK + +name = 'netCDF-Fortran' +version = '4.5.2' + +homepage = 'https://www.unidata.ucar.edu/software/netcdf/' +description = """NetCDF (network Common Data Form) is a set of software libraries + and machine-independent data formats that support the creation, access, and sharing of array-oriented + scientific data.""" + +toolchain = {'name': 'foss', 'version': '2018a'} +toolchainopts = {'pic': True, 'usempi': True} + +source_urls = ['https://github.com/Unidata/netcdf-fortran/archive/'] +sources = ['v%(version)s.tar.gz'] + +builddependencies = [ + ('M4', '1.4.18'), +] + +dependencies = [('netCDF', '4.7.3')] + +# (too) parallel build fails, but single-core build is fairly quick anyway (~1min) +parallel = 1 + +moduleclass = 'data' diff --git a/n/netCDF/netCDF-4.7.3-foss-2018a.eb b/n/netCDF/netCDF-4.7.3-foss-2018a.eb new file mode 100644 index 00000000..be550cc4 --- /dev/null +++ b/n/netCDF/netCDF-4.7.3-foss-2018a.eb @@ -0,0 +1,36 @@ +# IT4Innovations 2020 + +name = 'netCDF' +version = '4.7.3' + +homepage = 'http://www.unidata.ucar.edu/software/netcdf/' +description = """NetCDF (network Common Data Form) is a set of software libraries + and machine-independent data formats that support the creation, access, and sharing of array-oriented + scientific data.""" + +toolchain = {'name': 'intel', 'version': '2020a'} +toolchainopts = {'pic': True, 'usempi': True} + +sources = ['v%(version)s.tar.gz'] +source_urls = [ + 'https://github.com/Unidata/netcdf-c/archive/' +] + +dependencies = [ + ('HDF5', '1.10.6', '', ('iimpi', '2020a')), + ('cURL', '7.69.1'), + ('Szip', '2.1.1'), +] + +builddependencies = [ + ('CMake', '3.16.4'), + ('Doxygen', '1.8.17'), +] + +# make sure both static and shared libs are built +configopts = [ + "-DBUILD_SHARED_LIBS=OFF ", + "-DBUILD_SHARED_LIBS=ON ", +] + +moduleclass = 'data'