Metadata-Version: 1.2
Name: gpaw
Version: 21.1.0
Summary: GPAW: DFT and beyond within the projector-augmented wave method
Home-page: https://wiki.fysik.dtu.dk/gpaw
Maintainer: GPAW-community
Maintainer-email: gpaw-users@listserv.fysik.dtu.dk
License: GPLv3+
Description: .. image:: https://badge.fury.io/py/gpaw.svg
            :target: https://pypi.org/project/gpaw/
        
        Coverage_
        
        GPAW
        ====
        
        GPAW is a density-functional theory (DFT) Python_ code based on the
        projector-augmented wave (PAW) method and the atomic simulation environment
        (ASE_). It uses plane-waves, atom-centered basis-functions or real-space
        uniform grids combined with multigrid methods.
        
        Webpage: http://wiki.fysik.dtu.dk/gpaw
        
        
        Requirements
        ------------
        
        * Python_ 3.6 or later
        * ASE_ (atomic simulation environment)
        * NumPy_ (base N-dimensional array package)
        * SciPy_ (library for scientific computing)
        * LibXC
        * BLAS
        
        Optional (highly recommended):
        
        * MPI
        * ScaLAPACK
        
        
        Installation
        ------------
        
        Do this::
        
            $ python3 -m pip install gpaw
        
        and make sure you have ``~/.local/bin`` in your $PATH.
        
        For more details, please see:
        
            https://wiki.fysik.dtu.dk/gpaw/install.html
        
        
        Test your installation
        ----------------------
        
        You can do a test calculation with::
        
            $ gpaw test
        
        
        Contact
        -------
        
        * Mailing list: gpaw-users_
        * Chat: #gpaw on Matrix_.
        * Bug reports and development: gitlab-issues_
        
        Please send us bug-reports, patches, code, ideas and questions.
        
        
        Example
        -------
        
        Geometry optimization of hydrogen molecule:
        
        >>> from ase import Atoms
        >>> from ase.optimize import BFGS
        >>> from ase.io import write
        >>> from gpaw import GPAW, PW
        >>> h2 = Atoms('H2',
        ...            positions=[[0, 0, 0],
        ...                       [0, 0, 0.7]])
        >>> h2.center(vacuum=2.5)
        >>> h2.calc = GPAW(xc='PBE',
        ...                mode=PW(300),
        ...                txt='h2.txt')
        >>> opt = BFGS(h2, trajectory='h2.traj')
        >>> opt.run(fmax=0.02)
        BFGS:   0  09:08:09       -6.566505       2.2970
        BFGS:   1  09:08:11       -6.629859       0.1871
        BFGS:   2  09:08:12       -6.630410       0.0350
        BFGS:   3  09:08:13       -6.630429       0.0003
        >>> write('H2.xyz', h2)
        >>> h2.get_potential_energy()  # ASE's units are eV and Å
        -6.6304292169392784
        
        
        Getting started
        ---------------
        
        Once you have familiarized yourself with ASE_ and NumPy_, you should take a
        look at the GPAW exercises_ and tutorials_.
        
        
        .. _Python: http://www.python.org/
        .. _ASE: http://wiki.fysik.dtu.dk/ase
        .. _NumPy: http://docs.scipy.org/doc/numpy/reference/
        .. _SciPy: http://docs.scipy.org/doc/scipy/reference/
        .. _gpaw-users: https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
        .. _Matrix: https://matrix.to/#/#gpaw:matrix.org
        .. _gitlab-issues: https://gitlab.com/gpaw/gpaw/issues
        .. _exercises: https://wiki.fysik.dtu.dk/gpaw/exercises/exercises.html
        .. _tutorials: https://wiki.fysik.dtu.dk/gpaw/tutorials/tutorials.html
        .. _Coverage: https://wiki.fysik.dtu.dk/gpaw/htmlcov/index.html
        
Platform: unix
Classifier: Development Status :: 6 - Mature
Classifier: License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Topic :: Scientific/Engineering :: Physics
