Metadata-Version: 2.1
Name: ase
Version: 3.22.1
Summary: Atomic Simulation Environment
Home-page: https://wiki.fysik.dtu.dk/ase
Maintainer: ASE-community
Maintainer-email: ase-users@listserv.fysik.dtu.dk
License: LGPLv2.1+
Description: Atomic Simulation Environment
        =============================
        
        ASE is a set of tools and Python modules for setting up, manipulating,
        running, visualizing and analyzing atomistic simulations.
        
        Webpage: http://wiki.fysik.dtu.dk/ase
        
        
        Requirements
        ------------
        
        * Python_ 3.6 or later
        * NumPy_ (base N-dimensional array package)
        * SciPy_ (library for scientific computing)
        
        Optional:
        
        
        * For ASE's GUI: Matplotlib_ (2D Plotting)
        * tkinter (for ase.gui)
        * Flask (for ase.db web-interface)
        
        
        Installation
        ------------
        
        Add ``~/ase`` to your $PYTHONPATH environment variable and add
        ``~/ase/bin`` to $PATH (assuming ``~/ase`` is where your ASE folder is).
        
        
        Testing
        -------
        
        Please run the tests::
        
            $ ase test  # takes 1 min.
        
        and send us the output if there are failing tests.
        
        
        Contact
        -------
        
        * Mailing list: ase-users_
        * IRC_: #ase on freenode.net
        
        Please send us bug-reports, patches, code, ideas and questions.
        
        
        Example
        -------
        
        Geometry optimization of hydrogen molecule with NWChem:
        
        >>> from ase import Atoms
        >>> from ase.optimize import BFGS
        >>> from ase.calculators.nwchem import NWChem
        >>> from ase.io import write
        >>> h2 = Atoms('H2',
                       positions=[[0, 0, 0],
                                  [0, 0, 0.7]])
        >>> h2.calc = NWChem(xc='PBE')
        >>> opt = BFGS(h2, trajectory='h2.traj')
        >>> opt.run(fmax=0.02)
        BFGS:   0  19:10:49    -31.435229     2.2691
        BFGS:   1  19:10:50    -31.490773     0.3740
        BFGS:   2  19:10:50    -31.492791     0.0630
        BFGS:   3  19:10:51    -31.492848     0.0023
        >>> write('H2.xyz', h2)
        >>> h2.get_potential_energy()  # ASE's units are eV and Ang
        -31.492847800329216
        
        This example requires NWChem to be installed.
        
        ::
        
            $ ase gui h2.traj
        
        
        .. _Python: http://www.python.org/
        .. _NumPy: http://docs.scipy.org/doc/numpy/reference/
        .. _SciPy: http://docs.scipy.org/doc/scipy/reference/
        .. _Matplotlib: http://matplotlib.org/
        .. _ase-users: https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
        .. _IRC: http://webchat.freenode.net/?randomnick=0&channels=ase
        
Platform: unix
Classifier: Development Status :: 6 - Mature
Classifier: License :: OSI Approved :: GNU Lesser General Public License v2 or later (LGPLv2+)
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Python: >=3.6
Provides-Extra: docs
Provides-Extra: test
