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build:extdeps [2016/04/12 13:16] – [Optional components] Yann Pouillonbuild:minreq [2020/08/10 20:26] (current) – [Parallelism] Xavier Gonze
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-====== External dependencies ======+====== Minimum Requirements ======
  
-===== Minimum requirements ===== +===== Hardware =====
- +
-==== Hardware ====+
  
 Abinit requires at least 1 CPU, 4Gb of RAM and 4Gb of disk space to perform the calculations of the tutorials and the test suite. The most complex calculations may require more than 10,000 CPUs, more than 1Tb of RAM, and a few Tb of disk space. Abinit requires at least 1 CPU, 4Gb of RAM and 4Gb of disk space to perform the calculations of the tutorials and the test suite. The most complex calculations may require more than 10,000 CPUs, more than 1Tb of RAM, and a few Tb of disk space.
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 Any recent desktop or laptop computer is in principle able to perform calculations with Abinit. Any recent desktop or laptop computer is in principle able to perform calculations with Abinit.
  
-==== Compilers ====+===== Tools =====
  
-To be correctly built, Abinit requires a working development environment providing a C and a Fortran compiler.+To be correctly built, Abinit requires a working development environment providing both a C and a Fortran compiler, 
 +as well as Python (version 2.7.5 at least, but version 3.8 is recommended).
  
 On desktop and laptop computers, we recommend: On desktop and laptop computers, we recommend:
   * the [[http://gcc.gnu.org/|GNU Compiler Collection]];   * the [[http://gcc.gnu.org/|GNU Compiler Collection]];
-  * the [[https://software.intel.com/en-us/intel-parallel-studio-xe|Intel Parallel Studio XE Toolchain]]. +  * the [[https://software.intel.com/en-us/intel-parallel-studio-xe|Intel Parallel Studio XE Toolchain]]; 
- +which we have extensively tested.
-==== Libraries ==== +
- +
-Abinit will work only if linear algebra libraries are present on the computer. Only 2 linear algebra components are mandatory: +
-  * [[http://www.netlib.org/blas/|Basic Linear Algebra Subprograms (BLAS)]] +
-  * [[http://www.netlib.org/lapack/|Linear Algebra PACKage (LAPACK)]] +
- +
-Even if you are free to install the reference implementation from Netlib, we highly recommend you to use an optimized implementation instead, in particular if you intend to perform complex calculations. A full list of supported libraries is available on the [[build:linear_algebra|Configuring linear algebra page]]. +
- +
-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/|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]]. +
- +
-===== Parallelism ===== +
- +
-==== OpenMP and multithreading ==== +
- +
-If your computer has multiple cores, you might want to take benefit from all of them instead of running Abinit on only one of them. There are 2 ways of achieving it: [[wp>OpenMP]] and [[wp>Multithreading_(computer_architecture)|Multithreading]]. +
- +
-Various parts of Abinit have been optimized to work with OpenMP. In addition, the latter is usually directly provided by compilers and does not require the installation of additional libraries. The build system of Abinit is able to set the corresponding compile flags automatically for a dozen popular compilers if you ask for OpenMP at configure time. Should this not be the case for you, please consult the documentation of your compilers and contact us once you have found and tried the flags to provide. +
- +
-Abinit does not provide support for multithreading but can benefit from multithreaded versions of its external dependencies, as long as the multithreaded operatons are entirely performed externally. Please note that Abinit is not developed with thread-safety in mind and use multithreading with a lot of care. +
- +
-==== MPI ==== +
- +
-==== GPU ==== +
- +
-===== Enhanced components ===== +
- +
-==== Linear algebra ==== +
- +
-==== FFT ==== +
- +
-===== Optional packages ===== +
- +
-==== Overview ==== +
- +
-==== AtomPAW ==== +
- +
-xxx +
- +
-You can download AtomPAW from its [[http://users.wfu.edu/natalie/papers/pwpaw/man.html|Wake Forest University project page]]. +
- +
-Our [[build:install_atompaw|Installing AtomPAW]] page will give you useful instructions to install AtomPAW properly and make it work with Abinit. +
- +
-//Please note that AtomPAW depends on [[build:extdeps#linear_algebra|linear algebra]] and [[build:extdeps#libxc|LibXC]], which must be installed before.// +
- +
-<WRAP tip>**Useful tip** \\ AtomPAW is not necessary to build Abinit but will let you execute more test cases from the test suite and create your own PAW datasets.</WRAP> +
- +
-==== BigDFT ==== +
- +
-xxx +
- +
-You can download BigDFT from its [[http://www.bigdft.org/|Home page]]. +
- +
-Our [[build:install_bigdft|Installing BigDFT]] page will give you useful instructions to install BigDFT properly and make it work with Abinit. +
- +
-//Please note that BigDFT requires [[build:extdeps#linear_algebra|linear algebra]] and also depends on [[build:extdeps#etsf_io|ETSF_IO]] and [[build:extdeps#libxc|LibXC]], which must be installed before.// +
- +
-==== ETSF_IO ==== +
- +
-ETSF_IO is a Fortran library allowing the platform-independent storage and exchange of electronic-structure data. It is of great interest to restart a calculation on a different computer, as well as to perform multi-step calculations involving other software projects. Thanks to ETSF_IO, Abinit can for instance calculate the ground-state properties of a system and provide input data for a GW calculation with [[http://yambo-code.org/|Yambo]]. +
- +
-You can download ETSF_IO from: +
-  * the [[http://www.etsf.eu/resources/software/libraries_and_tools|Libraries and Tools]] page of the [[http://www.etsf.eu/|ETSF website]]; +
-  * its [[https://launchpad.net/etsf-io|Launchpad project page]]. +
- +
-Our [[build:install_etsf_io|Installing ETSF_IO]] page will give you useful instructions to install ETSF_IO properly and make it work with Abinit. +
- +
-//Please note that ETSF_IO depends on [[build:extdeps#netcdf|NetCDF]], which must be installed before.// +
- +
-==== FoX ==== +
- +
-xxx +
- +
-You can download FoX from its [[http://www1.gly.bris.ac.uk/~walker/FoX/|University of Bristol page]]. +
- +
-Our [[build:install_fox|Installing FoX]] page will give you useful instructions to install FoX properly and make it work with Abinit. +
- +
-==== GSL ==== +
- +
-xxx +
- +
-You can download the GSL from the [[http://www.gnu.org/software/gsl/|GNU website]] or your [[http://ftpmirror.gnu.org/gsl/|nearest mirror]]. +
- +
-Our [[build:install_gsl|Installing GSL]] page will give you useful instructions to install the GSL properly and make it work with Abinit. +
- +
-==== Levmar ==== +
- +
-xxx +
- +
-You can download Levmar from its [[http://users.ics.forth.gr/~lourakis/levmar/|FORTH-ICS page]]. +
- +
-Our [[build:install_levmar|Installing Levmar]] page will give you useful instructions to install Levmar properly and make it work with Abinit. +
- +
-==== Libpspio ==== +
- +
-xxx +
- +
-You can download Libpspio from its [[https://launchpad.net/libpspio|Launchpad project page]] and soon from its [[http://esl.cecam.org/mediawiki/index.php/Libpspio|ESL wiki page]]. +
- +
-Our [[build:install_libpspio|Installing Libpspio]] page will give you useful instructions to install Libpspio properly and make it work with Abinit. +
- +
-==== LibXC ==== +
- +
-xxx +
- +
-You can download LibXC from its [[http://www.tddft.org/programs/octopus/wiki/index.php/Libxc|Octopus wiki page]]. +
- +
-Our [[build:install_libxc|Installing LibXC]] page will give you useful instructions to install LibXC properly and make it work with Abinit. +
- +
-==== NetCDF ==== +
- +
-xxx +
- +
-You can download NetCDF from its [[http://www.unidata.ucar.edu/software/netcdf/|Unidata page]]. +
- +
-Our [[build:install_netcdf|Installing NetCDF]] page will give you useful instructions to install NetCDF properly and make it work with Abinit. +
- +
-==== PAPI ==== +
- +
-xxx +
- +
-You can download PAPI from its [[http://icl.cs.utk.edu/papi/|University of Tennessee page]]. +
- +
-Our [[build:install_papi|Installing PAPI]] page will give you useful instructions to install PAPI properly and make it work with Abinit. +
- +
-==== PSML ==== +
- +
-xxx +
- +
-You can download PSML from its [[https://launchpad.net/libpsml|Launchpad project page]]. +
- +
-Our [[build:install_psml|Installing PSML]] page will give you useful instructions to install PSML properly and make it work with Abinit. +
- +
-==== TRIQS ==== +
- +
-xxx +
- +
-You can download TRIQS from its [[https://triqs.ipht.cnrs.fr/|CNRS page]]. +
- +
-Our [[build:install_triqs|Installing TRIQS]] page will give you useful instructions to install TRIQS properly and make it work with Abinit. +
- +
-==== Wannier90 ==== +
- +
-xxx +
- +
-You can download Wannier90 from its [[http://wannier.org/|home page]].+
  
-Our [[build:install_wannier90|Installing Wannier90]] page will give you useful instructions to install Wannier90 properly and make it work with Abinit.+Since the choice is up to the system administrator on HPC environments, we also support the [[https://www.nag.com/content/nag-fortran-compiler|NAG fortran compiler]]. 
 +/* Since the choice is up to the system administrator on HPC environments, we also support the IBM and NAG compilers. */
  
-//Please note that Wannier90 requires [[build:extdeps#linear_algebra|linear algebra]], which must be installed before.// 
  
-==== YAML ==== 
  
-xxx 
  
-You can download YAML from the [[http://pyyaml.org/download/libyaml/|PyYAML repository]]. 
  
-Our [[build:install_yaml|Installing YAML]] page will give you useful instructions to install YAML properly and make it work with Abinit. 
build/minreq.txt · Last modified: 2020/08/10 20:26 by Xavier Gonze