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build:reqpkgs [2017/05/25 10:22]
Matthieu Verstraete
build:reqpkgs [2020/08/10 20:32] (current)
Xavier Gonze [LibXC]
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-===== Required Packages =====+====== Required Packages ​======
  
-The following packages are either ​essential ​dependencies or strongly recommended external libraries, without which some important functionalities of abinit will not function+The following packages are either ​mandatory ​dependencies or strongly recommended external libraries, without which some important functionalities of abinit will not function
  
-==== Linear Algebra ====+===== Linear Algebra ​=====
  
 Abinit will work only if linear algebra libraries are present on the computer. Only 2 linear algebra components are mandatory: Abinit will work only if linear algebra libraries are present on the computer. Only 2 linear algebra components are mandatory:
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 If you are using Linux, the best way to install linear algebra libraries is to use the package manager of your distribution to get some of them and/or install the [[https://​software.intel.com/​en-us/​intel-mkl|Intel Math Kernel Library]]. If you are using Linux, the best way to install linear algebra libraries is to use the package manager of your distribution to get some of them and/or install the [[https://​software.intel.com/​en-us/​intel-mkl|Intel Math Kernel Library]].
  
-For MacOS X, many libraries can be installed using [[https://​www.macports.org/​ports.php?​by=category&​substr=math|Macports]] or [[http://​brew.sh/​|Homebrew]].+For macOS, many libraries can be installed using [[https://​www.macports.org/​ports.php?​by=category&​substr=math|Macports]] or [[http://​brew.sh/​|Homebrew]].
  
 The University of Tennessee has also some useful information on [[https://​icl.cs.utk.edu/​lapack-for-windows/​|how to install linear algebra libraries on Windows]] The University of Tennessee has also some useful information on [[https://​icl.cs.utk.edu/​lapack-for-windows/​|how to install linear algebra libraries on Windows]]
  
-On many high performance computers you will have access to optimized libraries (mkl ESSL ACML gotoblas...) - use these at all costsThey will speed up abinit runs by up to an order of magnitude: more than 60% of computation time is spent in these external libraries.+On many high performance computersyou will have access to optimized libraries (mklESSLACML, OpenBLAS,...) - use these at all costs\\ They will speed up abinit runs by up to an order of magnitude: more than 60% of computation time is spent in these external libraries.
  
-==== Fast Fourier Transforms ====+===== Fast Fourier Transforms ​=====
  
-Abinit has an internal FFT library made by Stefan Goedecker in the 1990s, which he then cleverly parallelized in the 2000s. This is the default, but not the fastest FFT library abinit has access to. You want to link to external recent optimized versions.+Abinit has an internal FFT library made by Stefan Goedecker in the 1990s, which he then cleverly parallelized in the 2000s.\\ This is the default, but not the fastest FFT library abinit has access to. You want to link to external recent optimized versions.
  
 The main library in wide use today is the FFTW3 which is very powerful, threaded, and optimized to death. ​ The main library in wide use today is the FFTW3 which is very powerful, threaded, and optimized to death. ​
  
-The vendor optimized mkl, ESSL and other libraries often provide versions of FFTW3 - use these as a priority+The vendor optimized mkl and other libraries often provide versions of FFTW3 - use these as a priority
  
-There exist other FFT libraries on the market, but abinit does not support them systematically. Check the options of the configure script for more details.+There exist other FFT libraries on the market, but abinit does not support them systematically.\\ Check the options of the configure script for more details.
  
 ===== LibXC ===== ===== LibXC =====
  
-LibXC is a library implementing almost all known exchange correlation functionals. ​It is almost ​a strict requirement for abinit usage - you gain access to many xc approximations,​ metaGGAs and so on: you want this.+LibXC is a library implementing almost all known exchange correlation functionals.\\ Since ABINITv9 it is a strict requirement for abinit usage - you gain access to many xc approximations,​ metaGGAs and so on: you want this.
  
-You can download LibXC from its [[http://​www.tddft.org/​programs/​octopus/wiki/index.php/​Libxc|Octopus wiki page]].+You can download LibXC from its [[https://​www.tddft.org/​programs/​libxc/download/|Download ​page]].
  
-Our [[build:​install_libxc|Installing LibXC]] page will give you useful instructions to install LibXC properly and make it work with Abinit.+[TO BE SUPPRESSED, see Fallbacks]. ​Our [[build:​install_libxc|Installing LibXC]] page will give you useful instructions to install LibXC properly and make it work with Abinit.
  
-===== NetCDF =====+===== NetCDF ​/ NetCDF_Fortran / HDF5 =====
  
-NetCDF is a binary portable file format used for many outputs of abinit. ​It is strongly recommended to use it for portability,​ flexibility,​ and inter-operability with other codes and post-processing tools, e.g. [[https://​github.com/​abinit/​abipy|abipy]]. NetCDF4/​HDF5 will soon be a requirement (2017?) and NetCDF 3 deprecated.+NetCDF is a binary portable file format used for many outputs of abinit.\\ Use it for portability,​ flexibility,​ and inter-operability with other codes and post-processing tools, e.g. [[https://​github.com/​abinit/​abipy|abipy]].
  
-You can download NetCDF from its [[http://​www.unidata.ucar.edu/​software/​netcdf/​|Unidata page]].+You can download NetCDF/​NetCDF-Fortran ​from its [[http://​www.unidata.ucar.edu/​software/​netcdf/​|Unidata ​page]].\\ 
 +You can download HDF5 from its [[https://​www.hdfgroup.org/​downloads/​hdf5/​|HDF5 ​page]].
  
-Our [[build:​install_netcdf|Installing NetCDF]] page will give you useful instructions to install NetCDF properly and make it work with Abinit.+[TO BE SUPPRESSED, see Fallbacks]. ​Our [[build:​install_netcdf|Installing NetCDF]] page will give you useful instructions to install NetCDF properly and make it work with Abinit.
build/reqpkgs.1495700548.txt.gz · Last modified: 2017/05/25 10:22 by Matthieu Verstraete