.. : YAFF is yet another force-field code. : Copyright (C) 2011 Toon Verstraelen , : Louis Vanduyfhuys , Center for Molecular Modeling : (CMM), Ghent University, Ghent, Belgium; all rights reserved unless otherwise : stated. : : This file is part of YAFF. : : YAFF is free software; you can redistribute it and/or : modify it under the terms of the GNU General Public License : as published by the Free Software Foundation; either version 3 : of the License, or (at your option) any later version. : : YAFF is distributed in the hope that it will be useful, : but WITHOUT ANY WARRANTY; without even the implied warranty of : MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the : GNU General Public License for more details. : : You should have received a copy of the GNU General Public License : along with this program; if not, see : : -- .. _ug_sec_install: Installation ############ Disclaimer ========== Yaff is developed and tested on modern Linux environments. The installation instructions below are given for a Linux system only. If you want to use Yaff on other operating systems such as Windows or OSX, you should have a minimal computer geek status to get it working. We are always interested in hearing from your installation adventures. External dependencies ===================== Some software packages should be installed before Yaff can be installed or used. It is recommended to use the software package management of your Linux distribution to install these dependencies. The following software must be installed: * Python >=2.7, <3.0 (including the development files): http://www.python.org/ * A C++ compiler e.g. gcc: http://gcc.gnu.org/ * Numpy >=1.0: http://www.numpy.org/ * Scipy >=0.17.1: http://www.scipy.org/ * Cython >=0.26 : http://www.cython.org/ * h5py >=2.0.0: http://code.google.com/p/h5py/ * Nosetests >=0.11: http://somethingaboutorange.com/mrl/projects/nose/0.11.2/ * matplotlib >=1.0.0: http://matplotlib.sourceforge.net/ Most Linux distributions can install this software with just a single terminal command. * **Ubuntu** .. code:: bash sudo apt-get install gcc g++ python-dev python-numpy cython python-h5py python-matplotlib python-nose python-scipy * **Fedora pre 22** .. code:: bash sudo yum install gcc gcc-c++ redhat-rpm-config python-devel numpy cython h5py python-matplotlib python-nose sphinx scipy * **Fedora 22 and later** .. code:: bash sudo dnf install gcc gcc-c++ redhat-rpm-config python-devel numpy cython h5py python-matplotlib python-nose sphinx scipy Installation ============ You can install Yaff with pip (in your home directory): .. code:: bash pip install numpy Cython --user pip install yaff --user or in system wide or in a virtual environment: .. code:: bash pip install numpy Cython pip install yaff Alternatively, you can also install yaff with conda. See https://www.continuum.io/downloads .. code:: bash conda install -c molmod yaff Test your installation ====================== Execute the following commands to run the tests: .. code:: bash nosetests -v yaff If some tests fail, you can post on issue on https://github.com/molmod/yaff/issues