# # Generic config file for ABINIT (documented template) # # After editing this file to suit your needs, you may save it as # "~/.abinit/build/.ac9" to keep these parameters as per-user # defaults. Just replace "" by the name of your machine, # excluding the domain name. # # Example: if your machine is called "myhost.mydomain", you will save # this file as "~/.abinit/build/myhost.ac9". # # You may put this file at the top level of an ABINIT source tree as well, # in which case its definitions will apply to this particular tree only. In # some situations, you may even want to put it at your current top build # directory, in which case it will replace any other config file. # # Hint: If you do not know the name of your machine, just type "hostname" # in a terminal, or "hostname -s" to obtain the name without domain name. # # # IMPORTANT NOTES # # 1. Setting CPPFLAGS, CFLAGS, CXXFLAGS, or FCFLAGS manually is not # recommended and will override any setting made by the build system. # A gentler way to do is to use the CFLAGS_EXTRA, CXXFLAGS_EXTRA and # FCFLAGS_EXTRA environment variables, or to override only one kind # of flags. See the sections dedicated to C, C++ and Fortran below # for details. # # 2. Do not forget to remove the leading "#" on a line when you customize # an option. # # -------------------------------------------------------------------------- # # Global build options # # -------------------------------------------------------------------------- # # Where to install ABINIT (default is /usr/local) # #prefix="${HOME}/hpc" # Select debug level (default is basic) # # Allowed values: # # * none : strip debugging symbols # * custom : allow for user-defined debug flags # * basic : add '-g' option when the compiler allows for it # * verbose : like basic + definition of the DEBUG_VERBOSE CPP option # * enhanced : disable optimizations and debug verbosely # * paranoid : enhanced debugging with additional warnings # * naughty : paranoid debugging with array bound checks # # Levels other than no and yes are "profile mode" levels in which # user-defined flags are overriden and optimizations disabled (see # below) # # Note: debug levels are incremental, i.e. the flags of one level are # appended to those of the previous ones # #with_debug_flavor="custom" # Select optimization level whenever possible (default is standard, # except when debugging is in profile mode - see above - in which case # optimizations are turned off) # # Supported levels: # # * none : disable optimizations # * custom : enable optimizations with user-defined flags # * safe : build slow and very reliable code # * standard : build fast and reliable code # * aggressive : build very fast code, regardless of reliability # # Levels other than no and yes are "profile mode" levels in which # user-defined flags are overriden # # Note: # # * this option is ignored when the debug is level is higher than basic # #with_optim_flavor="aggressive" # Reduce AVX optimizations in sensitive subprograms (default is no) # #enable_avx_safe_mode="yes" # Enable compiler hints (default is yes) # # Allowed values: # # * no : do not apply any hint # * yes : apply all available hints # #enable_hints="no" # -------------------------------------------------------------------------- # # C support # # -------------------------------------------------------------------------- # # C preprocessor (should not be set in most cases) # #CPP="/usr/bin/cpp" # C preprocessor custom debug flags (when with_debug_flavor=custom) # #CPPFLAGS_DEBUG="-DDEV_MG_DEBUG_MODE" # C preprocessor custom optimization flags (when with_optim_flavor=custom) # #CPPFLAGS_OPTIM="-DDEV_DIAGO_DP" # C preprocessor additional custom flags # #CPPFLAGS_EXTRA="-P" # Forced C preprocessor flags # Note: will override build-system configuration - USE AT YOUR OWN RISKS! # #CPPFLAGS="-P" # ------------------------------ # # C compiler # #CC="gcc" # C compiler custom debug flags (when with_debug_flavor=custom) # #CFLAGS_DEBUG="-g3" # C compiler custom optimization flags (when with_optim_flavor=custom) # #CFLAGS_OPTIM="-O5" # C compiler additional custom flags # #CFLAGS_EXTRA="-O2" # Forced C compiler flags # Note: will override build-system configuration - USE AT YOUR OWN RISKS! # #CFLAGS="-O2" # ------------------------------ # # C linker custom debug flags (when with_debug_flavor=custom) # #CC_LDFLAGS_DEBUG="-Wl,-debug" # C linker custom optimization flags (when with_optim_flavor=custom) # #CC_LDFLAGS_OPTIM="-Wl,-ipo" # C linker additional custom flags # #CC_LDFLAGS_EXTRA="-Bstatic" # Forced C linker flags # Note: will override build-system configuration - USE AT YOUR OWN RISKS! # #CC_LDFLAGS="-Bstatic" # C linker custom debug libraries (when with_debug_flavor=custom) # #CC_LIBS_DEBUG="-ldebug" # C linker custom optimization libraries (when with_optim_flavor=custom) # #CC_LIBS_OPTIM="-lopt_funcs" # C linker additional custom libraries # #CC_LIBS_EXTRA="-lrt" # Forced C linker libraries # Note: will override build-system configuration - USE AT YOUR OWN RISKS! # #CC_LIBS="-lrt" # -------------------------------------------------------------------------- # # C++ support # # -------------------------------------------------------------------------- # # Note: the XPP* environment variables will likely have no effect # C++ preprocessor (should not be set in most cases) # #XPP="/usr/bin/cpp" # C++ preprocessor custom debug flags (when with_debug_flavor=custom) # #XPPFLAGS_DEBUG="-DDEV_MG_DEBUG_MODE" # C++ preprocessor custom optimization flags (when with_optim_flavor=custom) # #XPPFLAGS_OPTIM="-DDEV_DIAGO_DP" # C++ preprocessor additional custom flags # #XPPFLAGS_EXTRA="-P" # Forced C++ preprocessor flags # Note: will override build-system configuration - USE AT YOUR OWN RISKS! # #XPPFLAGS="-P" # ------------------------------ # # C++ compiler # #CXX="g++" # C++ compiler custom debug flags (when with_debug_flavor=custom) # #CXXFLAGS_DEBUG="-g3" # C++ compiler custom optimization flags (when with_optim_flavor=custom) # #CXXFLAGS_OPTIM="-O5" # C++ compiler additional custom flags # #CXXFLAGS_EXTRA="-O2" # Forced C++ compiler flags # Note: will override build-system configuration - USE AT YOUR OWN RISKS! # #CXXFLAGS="-O2" # ------------------------------ # # C++ linker custom debug flags (when with_debug_flavor=custom) # #CXX_LDFLAGS_DEBUG="-Wl,-debug" # C++ linker custom optimization flags (when with_optim_flavor=custom) # #CXX_LDFLAGS_OPTIM="-Wl,-ipo" # C++ linker additional custom flags # #CXX_LDFLAGS_EXTRA="-Bstatic" # Forced C++ linker flags # Note: will override build-system configuration - USE AT YOUR OWN RISKS! # #CXX_LDFLAGS="-Bstatic" # C++ linker custom debug libraries (when with_debug_flavor=custom) # #CXX_LIBS_DEBUG="-ldebug" # C++ linker custom optimization libraries (when with_optim_flavor=custom) # #CXX_LIBS_OPTIM="-lopt_funcs" # C++ linker additional custom libraries # #CXX_LIBS_EXTRA="-lblitz" # Forced C++ linker libraries # Note: will override build-system configuration - USE AT YOUR OWN RISKS! # #CXX_LIBS="-lblitz" # -------------------------------------------------------------------------- # # Fortran support # # -------------------------------------------------------------------------- # # Fortran preprocessor (should not be set in most cases) # #FPP="/usr/local/bin/fpp" # Fortran preprocessor custom debug flags (when with_debug_flavor=custom) # #FPPFLAGS_DEBUG="-DDEV_MG_DEBUG_MODE" # Fortran preprocessor custom optimization flags (when with_optim_flavor=custom) # #FPPFLAGS_OPTIM="-DDEV_DIAGO_DP" # Fortran preprocessor additional custom flags # #FPPFLAGS_EXTRA="-P" # Forced Fortran preprocessor flags # Note: will override build-system configuration - USE AT YOUR OWN RISKS! # #FPPFLAGS="-P" # ------------------------------ # # Fortran compiler # #FC="gfortran" # Fortran 77 compiler (addition for the Windows/Cygwin environment) # #F77="gfortran" # Fortran compiler custom debug flags (when with_debug_flavor=custom) # #FCFLAGS_DEBUG="-g3" # Fortran compiler custom OpenMP flags # #FCFLAGS_OPENMP="-fopenmp" # Fortran compiler custom optimization flags (when with_optim_flavor=custom) # #FCFLAGS_OPTIM="-O5" # Fortran compiler additional custom flags # #FCFLAGS_EXTRA="-O2" # Forced Fortran compiler flags # Note: will override build-system configuration - USE AT YOUR OWN RISKS! # #FCFLAGS="-O2" # Fortran flags for fixed-form source files # #FCFLAGS_FIXEDFORM="-ffixed-form" # Fortran flags for free-form source files # #FCFLAGS_FREEFORM="-ffree-form" # Fortran compiler flags to use a module directory # #FCFLAGS_MODDIR=="-J$(abinit_moddir)" # Tricky Fortran compiler flags # #FCFLAGS_HINTS="-ffree-line-length-none" # Fortran linker custom debug flags (when with_debug_flavor=custom) # #FC_LDFLAGS_DEBUG="-Wl,-debug" # Fortran linker custom optimization flags (when with_optim_flavor=custom) # #FC_LDFLAGS_OPTIM="-Wl,-ipo" # Fortran linker custom flags # #FC_LDFLAGS_EXTRA="-Bstatic" # Forced Fortran linker flags # Note: will override build-system configuration - USE AT YOUR OWN RISKS! # #FC_LDFLAGS="-Bstatic" # Fortran linker custom debug libraries (when with_debug_flavor=custom) # #FC_LIBS_DEBUG="-ldebug" # Fortran linker custom optimization libraries (when with_optim_flavor=custom) # #FC_LIBS_OPTIM="-lopt_funcs" # Fortran linker additional custom libraries # #FC_LIBS_EXTRA="-lsvml" # Forced Fortran linker libraries # Note: will override build-system configuration - USE AT YOUR OWN RISKS! # #FC_LIBS="-lsvml" # ------------------------------ # # Use C clock instead of Fortran clock for timings (default is no) # #enable_cclock="yes" # Wrap Fortran compiler calls (default is auto-detected) # Combine this option with with_debug_flavor="basic" (or some other debug flavor) to keep preprocessed source # files (they are removed by default, except if their build fails) # #enable_fc_wrapper="yes" # Choose whether to read file lists from standard input or "ab.files" # (default is yes = standard input) # #enable_stdin="no" # Set per-directory Fortran optimizations (useful when a Fortran compiler # crashes during the build) # # Note: this option is not available through the command line # #fcflags_opt_95_drive="-O0" # -------------------------------------------------------------------------- # # Python support # # -------------------------------------------------------------------------- # # Flags to pass to the Python interpreter (default is unset) # #PYFLAGS="-B" # Preprocessing flags for C/Python bindings # #PYTHON_CPPFLAGS="-I/usr/local/include/numpy" # -------------------------------------------------------------------------- # # Libraries and linking # # -------------------------------------------------------------------------- # # Set archiver name # #AR="xiar" # Archiver custom debug flags (when with_debug_flavor=custom) # #ARFLAGS_DEBUG="" # Archiver custom optimization flags (when with_optim_flavor=custom) # #ARFLAGS_OPTIM="" # Archiver additional custom flags # #ARFLAGS_EXTRA="-X 64" # Forced archiver flags # Note: will override build-system configuration - USE AT YOUR OWN RISKS! # #ARFLAGS="-X 32_64" # ------------------------------ # # Note: the following definitions are necessary for MINGW/WINDOW$ only # and should be left unset on other architectures # Archive index generator #RANLIB="ranlib" # Object symbols lister #NM="nm" # Generic linker #LD="ld" # Language-independent libraries to add to the build configuration #LIBS="-lstdc++ -lpython2.7" # -------------------------------------------------------------------------- # # MPI support # # -------------------------------------------------------------------------- # # Determine whether to build parallel code (default is auto) # # Permitted values: # # * no : disable MPI support # * yes : enable MPI support, assuming the compiler is MPI-aware # * : look for MPI in the directory # # If left unset, the build system will take all appropriate decisions by # itself, and MPI will be enabled only if the build environment supports # it. If set to "yes", the configure script will stop if it does not find # a working MPI environment. # # Note: # # * the build system expects to find subdirectories named bin/, lib/, # include/ under the prefix. # #with_mpi="/usr/local/openmpi-gcc" # Define MPI flavor (optional, only useful on some systems) # # Permitted values: # # * auto : Let the build system configure MPI (recommended). # # * double-wrap : Internally wrap the MPI compiler wrappers, only for # severely bugged and oldish MPI implementations. # # * flags : Do not look for MPI compiler wrappers, only use # compiler flags to enable MPI. # # * native : Assume that the compilers have native MPI support. # # * prefix : Assume that MPI wrappers are located under # specified prefix and exclude any other # configuration. # #with_mpi_flavor="native" # Activate the MPI_IN_PLACE option whenever possible (default is no) # WARNING: this feature requires MPI2, ignored if the MPI library # is not MPI2 compliant. # #enable_mpi_inplace="no" # Activate parallel I/O (default is auto) # # Permitted values: # # * auto : let the configure script auto-detect MPI I/O support # * no : disable MPI I/O support # * yes : enable MPI I/O support # # If left unset, the build system will take all appropriate decisions by # itself, and MPI I/O will be enabled only if the build environment supports # it. If set to "yes", the configure script will stop if it does not find # a working MPI I/O environment. # #enable_mpi_io="yes" # Enable MPI-IO mode in Abinit (use MPI I/O as default I/O library, # change the default values of iomode) # Beware that not all the features of Abinit support MPI I/O, # This options is mainly used by developers for debugging purposes. # #enable_mpi_io_default="no" # Set MPI standard level (default is auto-detected) # Note: all current implementations should support at least level 2 # # Supported levels: # # * 1 : use 'mpif.h' header # * 2 : use mpi Fortran module # * 3 : use mpi_f08 Fortran module # #with_mpi_level="2" # C preprocessor flags for MPI (default is unset) # #MPI_CPPFLAGS="-I/usr/local/include" # C flags for MPI (default is unset) # #MPI_CFLAGS="" # C++ flags for MPI (default is unset) # #MPI_CXXFLAGS="" # Fortran flags for MPI (default is unset) # #MPI_FCFLAGS="" # Link flags for MPI (default is unset) # #MPI_LDFLAGS="" # Library flags for MPI (default is unset) # #MPI_LIBS="-L/usr/local/lib -lmpi" # -------------------------------------------------------------------------- # # GPU support # # -------------------------------------------------------------------------- # # Requirement: go through README.GPU before doing anything # # Note: this is highly experimental - USE AT YOUR OWN RISKS! # Trigger and install prefix for GPU libraries and compilers # # Permitted values: # # * no : disable GPU support # * yes : enable GPU support, assuming the build environment # is properly set # * : look for GPU in the directory # # Note: The build system expects to find subdirectories named bin/, lib/, # include/ under the prefix. # #with_gpu="/usr/local/cuda" # Flavor of the GPU library to use (default is cuda-single) # # Supported libraries: # # * cuda-single : Cuda with single-precision arithmetic # * cuda-double : Cuda with double-precision arithmetic # * none : not implemented (will replace enable_gpu) # #with_gpu_flavor="cuda-double" # GPU C preprocessor flags (default is unset) # #GPU_CPPFLAGS="-I/usr/local/include/cuda" # GPU C flags (default is unset) # #GPU_CFLAGS="-I/usr/local/include/cuda" # GPU C++ flags (default is unset) # #GPU_CXXFLAGS="-std=c++11" # GPU Fortran flags (default is unset) # #GPU_FCFLAGS="-I/usr/local/include/cuda" # GPU link flags (default is unset) # #GPU_LDFLAGS="-L/usr/local/cuda/lib64 -lcublas -lcufft -lcudart" # GPU link flags (default is unset) # #GPU_LIBS="-L/usr/local/cuda/lib64 -lcublas -lcufft -lcudart" # ------------------------------ # # Advanced GPU options (experts only) # # DO NOT EDIT THIS SECTION UNLESS YOU *TRULY* KNOW WHAT YOU ARE DOING! # In any case, the outcome of setting the following options is highly # impredictible. # nVidia C compiler (should not be set) # #NVCC="/usr/local/cuda/bin/nvcc" # Forced nVidia C compiler preprocessing flags (should not be set) # #NVCC_CPPFLAGS="-DHAVE_CUDA_SDK" # Forced nVidia C compiler flags (should not be set) # #NVCC_CFLAGS="-arch=sm_13" # Forced nVidia linker flags (should not be set) # #NVCC_LDFLAGS="" # Forced nVidia linker libraries (should not be set) # #NVCC_LIBS="" # -------------------------------------------------------------------------- # # Linear algebra support # # -------------------------------------------------------------------------- # # A large set of linear algebra libraries are available on the Web. # See e.g. https://hpc.llnl.gov/manuals/mathematical-software/math-libraries-and-interactive-tools # Among all those, many are supported by ABINIT. # WARNING: when setting the value of the linear algebra flavor to "custom", # the associated CPP options may be defined in an impredictable # manner by the build system. In such a case, checking which # CPP options are enabled by looking at the output of abinit # is thus highly recommended before running production # calculations. # Supported libraries: # # * AOCL : AMD Optimizing CPU Libraries # https://developer.amd.com/amd-aocl/ # # * atlas : Automatically Tuned Linear Algebra Software # http://math-atlas.sourceforge.net/ # # * auto : automatically look for linear algebra libraries # depending on the build environment (default) # # * easybuild : EasyBuild - Building software with ease # https://easybuilders.github.io/easybuild/ # # * elpa : Eigen soLvers for Petaflops Applications # http://elpa.rzg.mpg.de # # * magma : Matrix Algebra on GPU and Multicore Architectures # (MAGMA minimal version>=1.1.0, requires Cuda) # http://icl.cs.utk.edu/magma/ # # * mkl : Intel Math Kernel Library # http://software.intel.com/en-us/articles/intel-mkl/ # # * netlib : Netlib repository reference libraries # http://www.netlib.org/lapack/ # http://www.netlib.org/scalapack/ # # * none : just check user-specified libraries, do not try to # detect their type # # * openblas : OpenBLAS - An Optimized BLAS Library # https://www.openblas.net/ # # * plasma : Parallel Linear Algebra for Scalable Multicore # Architectures (requires MPI) # http://icl.cs.utk.edu/plasma/ # # Notes: # # * you may combine "magma" and/or "plasma" with # any other flavor, using '+' as a separator # # * "custom" also works when the Fortran compiler provides a full # BLAS+LAPACK implementation internally (e.g. Lahey Fortran) # # * the include and link flags for MAGMA and ScaLAPACK have to be # specified together with those of BLAS and LAPACK (see options below) # # * please consult the MKL link line advisor if you experience # problems with MKL, by going to # http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/ # # * if with_linalg is set to "no", linear algebra tests will be disabled # and the configuration will be assumed to work as-is by the build # system (USE AT YOUR OWN RISKS) # # * with_linalg_incs and with_linalg_libs systematically override the # contents of with_linalg # # * in order to enable SCALAPACK, you might have to specify -lscalapack # or use another appropriate syntax for your system. # # Additional information might be obtained from # https://wiki.abinit.org/doku.php?id=build:linear_algebra # and # https://wiki.abinit.org/doku.php?id=developers:buildsys:internals # Install prefix for linear algebra # #with_linalg="/usr/local" # Flavor of linear algebra libraries to use (default is netlib) # #with_linalg_flavor="openblas" # C preprocessing flags for linear algebra (default is unset) # #LINALG_CPPFLAGS="-I/usr/local/include" # C flags for linear algebra (default is unset) # #LINALG_CFLAGS="-m64" # C++ flags for linear algebra (default is unset) # #LINALG_CXXFLAGS="-m64" # Fortran flags for linear algebra (default is unset) # #LINALG_FCFLAGS="-I/usr/local/include" # Link flags for linear algebra (default is unset) # #LINALG_LDFLAGS="" # Library flags for linear algebra (default is unset) # #LINALG_LIBS="-L/usr/local/lib -llapack -lblas -lscalapack" # -------------------------------------------------------------------------- # # Optimized FFT support # # -------------------------------------------------------------------------- # # Supported libraries: # # * auto : select library depending on build environment (default) # * custom : bypass build-system checks # * dfti : native MKL FFT library # * fftw3 : serial FFTW3 library # * fftw3-threads : threaded FFTW3 library # * pfft : MPI-parallel PFFT library (for maintainers only) # * goedecker : Abinit internal FFT # # Notes: # # * only one flavor can be selected at a time, flavors being mutually # exclusive # # The following lines relate to a generic FFT library (e.g. they are used for dfti) # Install prefix for the FFT library # #with_fft="/usr/local" # Flavor of FFT framework to support (default is auto) # #with_fft_flavor="fftw3" # C preprocessor flags for the FFT framework (default is unset) # #FFT_CPPFLAGS="-I/usr/local/include/fftw" # C flags for the FFT framework (default is unset) # #FFT_CFLAGS="-I/usr/local/include/fftw" # Fortran flags for the FFT framework (default is unset) # #FFT_FCFLAGS="-I/usr/local/include/fftw" # Link flags for the FFT framework (default is unset) # #FFT_LDFLAGS="-L/usr/local/lib/fftw -lfftw3" # Library flags for the FFT framework (default is unset) # #FFT_LIBS="-L/usr/local/lib/fftw -lfftw3" # ------------------------------ # # The following lines relate specifically to the FFTW3 library # Install prefix for the FFTW3 library # #with_fftw3="/usr/local" # C preprocessor flags for the FFTW3 library (default is unset) # #FFTW3_CPPFLAGS="-I/usr/local/include/fftw" # C flags for the FFTW3 library (default is unset) # #FFTW3_CFLAGS="-I/usr/local/include/fftw" # Fortran flags for the FFTW3 library (default is unset) # #FFTW3_FCFLAGS="-I/usr/local/include/fftw" # Link flags for the FFTW3 library (default is unset) # #FFTW3_LDFLAGS="-L/usr/local/lib/fftw -lfftw3" # Library flags for the FFTW3 library (default is unset) # #FFTW3_LIBS="-L/usr/local/lib/fftw -lfftw3" # ------------------------------ # # The following lines relate specifically to the PFFT library # Install prefix for the PFFT library # #with_pfft="/usr/local" # C preprocessor flags for the PFFT library (default is unset) # #PFFT_CPPFLAGS="-I/usr/local/include/fftw" # C flags for the PFFT library (default is unset) # #PFFT_CFLAGS="-I/usr/local/include/fftw" # Fortran flags for the PFFT library (default is unset) # #PFFT_FCFLAGS="-I/usr/local/include/fftw" # Link flags for the PFFT library (default is unset) # #PFFT_LDFLAGS="-L/usr/local/lib/fftw -lfftw3" # Library flags for the PFFT library (default is unset) # #PFFT_LIBS="-L/usr/local/lib/fftw -lfftw3" # -------------------------------------------------------------------------- # # Feature triggers # # -------------------------------------------------------------------------- # # Through feature triggers, the build system of Abinit tries to link # prioritarily with external libraries to provide the requested # functionality. When unsuccessful, Abinit will run in degraded mode, # which means that it will provide poor performance and scalability, as # well as refuse to run some standard calculations. However, in some # cases, for historical reasons, it can resort to a limited internal # implementation. # # Enabling feature triggers is necessary for packaging and is recommended # in most other cases. Relying upon external optimized libraries is always # smarter than embedding their source code, as their performance and # integration within the local environment are always significantly # better. # # The following optional dependencies are sorted by alphabetical order. # Please note that some of them may depend on others, as indicated. # Notes: # # * when specifying with_package="prefix", the build system automatically # looks for the relevant libraries in prefix/include and prefix/lib # # * the 'with_package' options can also be set to yes or no, to let the # build system find out the corresponding parameters on plaftorms where # the external packages are available system-wide # # * the 'with_package_incs' and 'with_package_libs' options systematically # override the settings provided by corresponding 'with_package' options # # ------------------------------ # # BigDFT (depends on LibXC, see below) # Website: http://bigdft.org/ # Enable BigDFT support (default is no) # #with_bigdft="yes" # Fortran flags for BigDFT (default is unset) # #BIGDFT_FCFLAGS="-I/usr/local/include/bigdft" # Link flags for BigDFT (default is unset) # #BIGDFT_LDFLAGS="" # Library flags for BigDFT (default is unset) # #BIGDFT_LIBS="-L/usr/local/lib/bigdft -lbigdft -lpoissonsolver -labinit" # ------------------------------ # # Levenberg-Marquardt algorithm # Website: http://users.ics.forth.gr/~lourakis/levmar/ # Trigger and install prefix for Levmar (default is unset) # #with_levmar="yes" # C preprocessor flags for Levmar (default is unset) # #LEVMAR_CPPFLAGS="-I/opt/etsf/include" # C flags for Levmar (default is unset) # #LEVMAR_CFLAGS="-I/opt/etsf/include" # Fortran flags for Levmar (default is unset) # #LEVMAR_FCFLAGS="-I/opt/etsf/include" # Link flags for Levmar (default is unset) # #LEVMAR_LDFLAGS="" # Library flags for Levmar (default is unset) # #LEVMAR_LIBS="-L/opt/etsf/lib -llevmar" # ------------------------------ # # LibXC # Website: http://www.tddft.org/programs/octopus/wiki/index.php/Libxc # Trigger and install prefix for LibXC (default is unset) # #with_libxc="/usr/local" # C preprocessor flags for LibXC (default is unset) # #LIBXC_CPPFLAGS="-I/usr/local/include" # C flags for LibXC (default is unset) # #LIBXC_CFLAGS="-I/usr/local/include" # Fortran flags for LibXC (default is unset) # #LIBXC_FCFLAGS="-I/usr/local/include" # Link flags for the LibXC library (default is unset) # #LIBXC_LDFLAGS="" # Library flags for LibXC (default is unset) # #LIBXC_LIBS="-L/usr/local/lib -lxcf90 -lxc" # ------------------------------ # # LibXML2 # Website: http://www.xmlsoft.org/ # Trigger and install prefix for LibXML2 (default is unset) # #with_libxml2="/usr/local" # C preprocessor flags for LibXML2 (default is unset) # #LIBXML2_CPPFLAGS="-I/usr/local/include" # C flags for LibXML2 (default is unset) # #LIBXML2_CFLAGS="-I/usr/local/include" # Fortran flags for LibXML2 (default is unset) # #LIBXML2_FCFLAGS="-I/usr/local/include" # Link flags for the LibXML2 library (default is unset) # #LIBXML2_LDFLAGS="" # Library flags for LibXML2 (default is unset) # #LIBXML2_LIBS="-L/usr/local/lib -lxcf90 -lxc" # ------------------------------ # # HDF5 # Website: https://www.hdfgroup.org/ # Trigger and install prefix for HDF5 (default is unset) # #with_hdf5="/usr/local" # Location of the h5cc (or h5pcc) compiler (default is unset) # # Note: This parameter can greatly help the build system of ABINIT in # selecting the correct version of HDF5. # #H5CC="/opt/local/hdf5-serial/bin/h5cc" # C preprocessing flags for HDF5 (default is unset) # #HDF5_CPPFLAGS="-I/usr/local/include/hdf5" # C flags for HDF5 (default is unset) # #HDF5_CFLAGS="-std=c99" # Fortran flags for HDF5 (default is unset) # #HDF5_FCFLAGS="-I/usr/local/include/hdf5" # Link flags for HDF5 (default is unset) # #HDF5_LDFLAGS="" # Library flags for HDF5 (default is unset) # #HDF5_LIBS="-L/usr/local/lib/hdf5 -lhdf5 -lhdf5_hl" # ------------------------------ # # NetCDF # Website: http://www.unidata.ucar.edu/software/netcdf/ # Trigger and install prefix for NetCDF (default is unset) # #with_netcdf="/usr/local" # C preprocessing flags for NetCDF (default is unset) # #NETCDF_CPPFLAGS="-I/usr/local/include/netcdf" # C flags for NetCDF (default is unset) # #NETCDF_CFLAGS="-std=c99" # Fortran flags for NetCDF (default is unset) # #NETCDF_FCFLAGS="-I/usr/local/include/netcdf" # Link flags for NetCDF (default is unset) # #NETCDF_LDFLAGS="" # Library flags for NetCDF (default is unset) # #NETCDF_LIBS="-L/usr/local/lib/netcdf -lnetcdf" # Enable Netcdf mode in Abinit (use netcdf as default I/O library, # change the default values of accesswff) # #enable_netcdf_default="no" # ------------------------------ # # NetCDF-Fortran # Website: http://www.unidata.ucar.edu/software/netcdf/ # Trigger and install prefix for NetCDF-Fortran (default is unset) # #with_netcdf_fortran="/usr/local" # C preprocessing flags for NetCDF-Fortran (default is unset) # #NETCDF_FORTRAN_CPPFLAGS="-I/usr/local/include/netcdf_fortran" # C flags for NetCDF-Fortran (default is unset) # #NETCDF_FORTRAN_CFLAGS="" # Fortran flags for NetCDF-Fortran (default is unset) # #NETCDF_FORTRAN_FCFLAGS="-I/usr/local/include/netcdf_fortran" # Link flags for NetCDF-Fortran (default is unset) # #NETCDF_FORTRAN_LDFLAGS="" # Library flags for NetCDF-Fortran (default is unset) # #NETCDF_FORTRAN_LIBS="-L/usr/local/lib/netcdf_fortran -lnetcdff" # ------------------------------ # # Enable LibPSML support (default is no) # #with_libpsml="yes" # Fortran flags for the LibPSML library (default is unset) # #LIBPSML_FCFLAGS="-I/usr/local/libpsml-1.1.7/include" # Link flags for the LibPSML library (default is unset) # #LIBPSML_LDFLAGS="" # Library flags for LibPSML (default is unset) # #LIBPSML_LIBS="-L/usr/local/libpsml-1.1.7/lib -lpsml" # ------------------------------ # # TRIQS DMFT library (for CTQMC and rotationally invariant interaction) # Website: https://triqs.ipht.cnrs.fr/1.x/index.html # Trigger and install prefix for TRIQS (default is unset) # #with_triqs="/usr/local" # Allow Fortran programs to call Python # #enable_python_invocation="yes" # Select the 1.4 version of TRIQS # #enable_triqs_v1_4="yes" # Select the 2.0 version of TRIQS # #enable_triqs_v2_0="yes" # C++ flags for the TRIQS library (default is unset) # #TRIQS_CXXFLAGS="-I/usr/local/triqs/include -I/usr/local/cthyb/src/c++" # Fortran flags for the TRIQS library (default is unset) # #TRIQS_FCFLAGS="-I/usr/local/triqs/include -I/usr/local/cthyb/src/c++" # Link flags for the TRIQS library (default is unset) # #TRIQS_LDFLAGS="-L/usr/local/triqs/lib -ltriqs -lcthyb_c" # Link flags for the TRIQS library (default is unset) # #TRIQS_LIBS="-L/usr/local/triqs/lib -ltriqs -lcthyb_c" # ------------------------------ # # Enable Wannier90 support (default is no) # #with_wannier90="yes" # Fortran flags for the Wannier90 library (default is unset) # #WANNIER90_FCFLAGS="-I/usr/local/include/wannier90" # Link flags for the Wannier90 library (default is unset) # #WANNIER90_LDFLAGS="" # Link flags for the Wannier90 library (default is unset) # #WANNIER90_LIBS="-L${HOME}/lib/wannier90 -lwannier90" # ------------------------------ # # Enable XMLF90 support (default is no) # #with_xmlf90="yes" # Fortran flags for the XMLF90 library (default is unset) # #XMLF90_FCFLAGS="-I/usr/local/include" # Link flags for the LibPSML library (default is unset) # #XMLF90_LDFLAGS="" # Link flags for the LibPSML library (default is unset) # #XMLF90_LIBS="-L/usr/local/lib -lxmlf90" # -------------------------------------------------------------------------- # # Profiling and performance analysis # # -------------------------------------------------------------------------- # # Enable internal Abinit timer (default is yes) # #enable_timer="no" # Enable PAPI support (default is no) # #with_papi="yes" # C preprocessor flags for the PAPI library (default is unset) # #PAPI_CPPFLAGS="-I/usr/local/include/papi" # C flags for the PAPI library (default is unset) # #PAPI_CFLAGS="-I/usr/local/include/papi" # Fortran flags for the PAPI library (default is unset) # #PAPI_FCFLAGS="-I/usr/local/include/papi" # Link flags for the PAPI library (default is unset) # #PAPI_LDFLAGS="" # Library flags for the PAPI library (default is unset) # #PAPI_LIBS="-L/usr/local/lib/papi -lpapi" # -------------------------------------------------------------------------- # # Fallbacks # # -------------------------------------------------------------------------- # # Fallbacks are external packages pre-built together for Abinit, in order to # partly compensate for the absence of required external packages. If used, # they will provide lower reliability, performance and scalability than the # proper installation of the full-fledged corresponding packages. In any case, # they should not be used in production. # # Fallbacks are enabled when the "with_fallbacks" option below points to # an existing and readable directory. If this is not the case, failed # detections of external packages will cause configure to abort. # # Example: if you set with_fallbacks="/path/to/fallbacks", the # build system of Abinit will look for: # # * executables in /path/to/fallbacks/bin/ # * C headers and Fortran modules in /path/to/fallbacks/include/ # * libraries in /path/to/fallbacks/lib/ # # when it cannot detect properly installed external packages. # # Please note that this mechanism will work only if you have built and # installed the fallbacks you need beforehand. You can have a look at # the following helper script after running configure for more # information: # # ~abinit-builddir/fallbacks/build-abinit-fallbacks.sh # # Comprehensive documentation about how to use external packages properly # and build fallbacks can be found on the Abinit Wiki, at: # # https://wiki.abinit.org/ # # Prefix for already installed fallbacks (default is unset) # #with_fallbacks="/opt/abinit-dev/fallbacks/gnu/4.9/mpi" # -------------------------------------------------------------------------- # # Build workflow # # -------------------------------------------------------------------------- # # Note: if you do not know what the following is about, just leave it unset. # Use external ABINIT Common (default is no) # #with_abinit_common="yes" # Fortran flags for ABINIT Common (default is unset) # #ABINIT_COMMON_FCFLAGS="-I/usr/local/include/abinit_common" # Link flags for ABINIT Common (default is unset) # #ABINIT_COMMON_LDFLAGS="" # Library flags for ABINIT Common (default is unset) # #ABINIT_COMMON_LIBS="-L${HOME}/abinit/lib -labinit_common" # ------------------------------ # # Use external LibPAW (default is no) # #with_libpaw="yes" # C preprocessing flags for LibPAW (default is unset) # #LIBPAW_CPPFLAGS="-I/usr/local/include/libpaw" # C flags for LibPAW (default is unset) # #LIBPAW_CFLAGS="-std=c99" # Fortran flags for LibPAW (default is unset) # #LIBPAW_FCFLAGS="-I/usr/local/include/libpaw" # Link flags for LibPAW (default is unset) # #LIBPAW_LDFLAGS="" # Library flags for LibPAW (default is unset) # #LIBPAW_LIBS="-L${HOME}/abinit_shared/lib -lpaw" # -------------------------------------------------------------------------- # # Developer options # # -------------------------------------------------------------------------- # # Note: all the following options are disabled by default because they # enable the build of highly experimental code (i.e. they have # the complementary default values to those displayed below) # # Uncomment the following lines at your own risks # Enable BSE unpacking (gmatteo) # #enable_bse_unpacked="yes" # Enable optimized cRPA build for ifort <=17 (routerovitch) # #enable_crpa_optim="yes" # Enable exports (pouillon) # #enable_exports="yes" # Enable double precision for GW calculations (gmatteo) # #enable_gw_dpc="yes" # Use tetrahedrons from Libtetra (torrent) # #enable_libtetra="yes" # Enable lotf (mancini) # #enable_lotf="yes" # Enable memory profiling (waroquiers) # #enable_memory_profiling="yes" # Enable OpenMP (gmatteo, torrent) # #enable_openmp="yes" # Enable ZDOTC and ZDOTU bugfix (gmatteo) # #enable_zdot_bugfix="yes" # -------------------------------------------------------------------------- # # Maintainer options # # -------------------------------------------------------------------------- # # Fortran compiler vendor to be used by the build system (default is unset) # # Note: do not use if you do not know what it is about # #with_fc_vendor="dummy" # Fortran compiler version to be used by the build system (default is unset) # # Note: do not use if you do not know what it is about # #with_fc_version="0.0" # Build debugging instructions present in the source code # #enable_source_debug="yes"