diff --git a/Golden_Repo/a/ABINIT/ABINIT-9.6.2-foss-2022a.eb b/Golden_Repo/a/ABINIT/ABINIT-9.6.2-foss-2022a.eb new file mode 100644 index 0000000000000000000000000000000000000000..dc2e0e929c3018329ee4138b1e6e81706eabc28d --- /dev/null +++ b/Golden_Repo/a/ABINIT/ABINIT-9.6.2-foss-2022a.eb @@ -0,0 +1,72 @@ +easyblock = 'ConfigureMake' + +name = 'ABINIT' +version = '9.6.2' + +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': '2022a'} +toolchainopts = {'usempi': True, 'openmp': True, 'pic': True} + +source_urls = ['https://www.abinit.org/sites/default/files/packages/'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['b018c2ff24338a5952c5550a7e09d4c7793b62402c7aa4e09273e9a666e674fb'] + +builddependencies = [ + ('Python', '3.10.4'), +] +dependencies = [ + ('libxc', '5.2.3'), + ('netCDF', '4.9.0'), + ('netCDF-Fortran', '4.6.0'), + ('HDF5', '1.12.2'), + ('Wannier90', '3.1.0'), +] + +# Needed due to changes in GCC10. +configopts = 'FCFLAGS="-fallow-argument-mismatch -ffree-line-length-none $FCFLAGS" ' +configopts += 'FFLAGS="-fallow-argument-mismatch $FFLAGS" ' + +# Ensure MPI +configopts += '--with-mpi="yes" ' + +# Enable OpenMP +configopts += '--enable-openmp="yes" ' + +# BLAS/Lapack from FlexiBLAS +configopts += 'LINALG_LIBS="${LIBLAPACK_MT}" ' + +# FFTW +configopts += '--with-fft-flavor=fftw3 FFTW3_LIBS="-L${EBROOTFFTW} -lfftw3f -lfftw3" ' + +# libxc support +configopts += '--with-libxc=${EBROOTLIBXC} ' + +# hdf5/netcdf4 support +configopts += '--with-netcdf="${EBROOTNETCDF}" ' +configopts += '--with-netcdf-fortran="${EBROOTNETCDFMINFORTRAN}" ' +configopts += '--with-hdf5="${EBROOTHDF5}" ' + +# Wannier90 +configopts += '--with-wannier90="${EBROOTWANNIER90}" ' +preconfigopts = 'export WANNIER90_LIBS="-L$EBROOTWANNIER90/lib -lwannier" && ' + +# Enable double precision for GW calculations +configopts += '--enable-gw-dpc ' + +# 'make check' is just executing some basic unit tests. +# Also running 'make tests_v1' to have some basic validation +# runtest = "check && make test_v1" +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/Golden_Repo/a/ABINIT/ABINIT-9.6.2-gpsmkl-2022a.eb b/Golden_Repo/a/ABINIT/ABINIT-9.6.2-gpsmkl-2022a.eb new file mode 100644 index 0000000000000000000000000000000000000000..7b9d8ad319bd823d42cd92b8b45d6fdd98a64744 --- /dev/null +++ b/Golden_Repo/a/ABINIT/ABINIT-9.6.2-gpsmkl-2022a.eb @@ -0,0 +1,72 @@ +easyblock = 'ConfigureMake' + +name = 'ABINIT' +version = '9.6.2' + +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': 'gpsmkl', 'version': '2022a'} +toolchainopts = {'usempi': True, 'openmp': True, 'pic': True} + +source_urls = ['https://www.abinit.org/sites/default/files/packages/'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['b018c2ff24338a5952c5550a7e09d4c7793b62402c7aa4e09273e9a666e674fb'] + +builddependencies = [ + ('Python', '3.10.4'), +] +dependencies = [ + ('libxc', '5.2.3'), + ('netCDF', '4.9.0'), + ('netCDF-Fortran', '4.6.0'), + ('HDF5', '1.12.2'), + ('Wannier90', '3.1.0'), +] + +# Needed due to changes in GCC10. +configopts = 'FCFLAGS="-fallow-argument-mismatch -ffree-line-length-none $FCFLAGS" ' +configopts += 'FFLAGS="-fallow-argument-mismatch $FFLAGS" ' + +# Ensure MPI +configopts += '--with-mpi="yes" ' + +# Enable OpenMP +configopts += '--enable-openmp="yes" ' + +# BLAS/Lapack from MKL +configopts += '--with-linalg-flavor=mkl ' + +# FFTW from MKL +configopts += '--with-fft-flavor=dfti ' + +# libxc support +configopts += '--with-libxc=${EBROOTLIBXC} ' + +# hdf5/netcdf4 support +configopts += '--with-netcdf="${EBROOTNETCDF}" ' +configopts += '--with-netcdf-fortran="${EBROOTNETCDFMINFORTRAN}" ' +configopts += '--with-hdf5="${EBROOTHDF5}" ' + +# Wannier90 +configopts += '--with-wannier90="${EBROOTWANNIER90}" ' +preconfigopts = 'export WANNIER90_LIBS="-L$EBROOTWANNIER90/lib -lwannier" && ' + +# Enable double precision for GW calculations +configopts += '--enable-gw-dpc ' + +# 'make check' is just executing some basic unit tests. +# Also running 'make tests_v1' to have some basic validation +# runtest = "check && make test_v1" +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/Golden_Repo/a/ABINIT/ABINIT-9.6.2-intel-para-2022a.eb b/Golden_Repo/a/ABINIT/ABINIT-9.6.2-intel-para-2022a.eb new file mode 100644 index 0000000000000000000000000000000000000000..3df7de0c1aa886373dbfc8dfeff27680096705ee --- /dev/null +++ b/Golden_Repo/a/ABINIT/ABINIT-9.6.2-intel-para-2022a.eb @@ -0,0 +1,69 @@ +easyblock = 'ConfigureMake' + +name = 'ABINIT' +version = '9.6.2' + +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-para', 'version': '2022a'} +toolchainopts = {'usempi': True, 'openmp': True, 'pic': True} + +source_urls = ['https://www.abinit.org/sites/default/files/packages/'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['b018c2ff24338a5952c5550a7e09d4c7793b62402c7aa4e09273e9a666e674fb'] + +builddependencies = [ + ('Python', '3.10.4'), +] +dependencies = [ + ('libxc', '5.2.3'), + ('netCDF', '4.9.0'), + ('netCDF-Fortran', '4.6.0'), + ('HDF5', '1.12.2'), + ('Wannier90', '3.1.0'), +] + +# Ensure MPI with intel wrappers. +configopts = '--with-mpi="yes" ' +# configopts += ' FC="mpiifort" CC="mpiicc" CXX="mpiicpc" ' + +# Enable OpenMP +configopts += '--enable-openmp="yes" ' + +# BLAS/Lapack from MKL +configopts += '--with-linalg-flavor=mkl ' + +# FFTW from MKL +configopts += '--with-fft-flavor=dfti ' + +# libxc support +configopts += '--with-libxc=${EBROOTLIBXC} ' + +# hdf5/netcdf4 support +configopts += '--with-netcdf="${EBROOTNETCDF}" ' +configopts += '--with-netcdf-fortran="${EBROOTNETCDFMINFORTRAN}" ' +configopts += '--with-hdf5="${EBROOTHDF5}" ' + +# Wannier90 +configopts += '--with-wannier90="${EBROOTWANNIER90}" ' +preconfigopts = 'export WANNIER90_LIBS="-L$EBROOTWANNIER90/lib -lwannier" && ' + +# Enable double precision for GW calculations +configopts += '--enable-gw-dpc ' + +# 'make check' is just executing some basic unit tests. +# Also running 'make tests_v1' to have some basic validation +# runtest = "check && make test_v1" +runtest = "check" + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in ['abinit', 'aim', 'cut3d', 'conducti', 'mrgddb', 'mrgscr', 'optic']], + 'dirs': ['lib/pkgconfig'], +} + +moduleclass = 'chem'